From b089e9001d4be0cfa63b5ab158bce7ec124b8125 Mon Sep 17 00:00:00 2001 From: Abdulaziz A Alkandari Date: Thu, 19 Sep 2024 02:15:04 -0400 Subject: [PATCH] Initial 2D Polar Forces --- build_things.sh | 11 - log.txt | 97 +++ src/extract_forceconstants/options.f90 | 2 +- src/libolle/ifc_solvers_diel.f90 | 9 +- src/libolle/ifc_solvers_prepsolver.f90 | 36 +- src/libolle/lo_longrange_electrostatics.f90 | 183 ++++- .../lo_longrange_electrostatics_dynmat.f90 | 689 ++++++++++++++++++ ...ceconstant_secondorder_dynamicalmatrix.f90 | 8 +- .../type_forceconstant_secondorder_io.f90 | 8 +- .../type_forceconstant_secondorder_loto.f90 | 60 +- 10 files changed, 1067 insertions(+), 36 deletions(-) create mode 100644 log.txt diff --git a/build_things.sh b/build_things.sh index d89037e2..35e3c93c 100755 --- a/build_things.sh +++ b/build_things.sh @@ -173,19 +173,8 @@ cd ../../ # now I should build a lot of codes. If we made it this far, it should be easy. listofcodes=" -dump_dynamical_matrices phonon_dispersion_relations -crystal_structure_info -generate_structure -canonical_configuration -lineshape -samples_from_md extract_forceconstants -atomic_distribution -pack_simulation -refine_structure -thermal_conductivity -anharmonic_free_energy " #some things that are not quite ok yet diff --git a/log.txt b/log.txt new file mode 100644 index 00000000..19549c2d --- /dev/null +++ b/log.txt @@ -0,0 +1,97 @@ +clean everything? YES +number of threads: 20 +... checking that I succeded in making the directories I need. +found bin, good +found inc, good +found lib, good +found doc, good +found man, good +found man/man1, good +found build, good +parsed the important settings + +building libolle +rm -rf ../../build/libolle/*.o ../../inc/libolle/*mod +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c konstanter.f90 -o ../../build/libolle/konstanter.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c gottochblandat.f90 -o ../../build/libolle/gottochblandat.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c lo_memtracker.f90 -o ../../build/libolle/lo_memtracker.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_blas_lapack_wrappers.f90 -o ../../build/libolle/type_blas_lapack_wrappers.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c lo_randomnumbers.f90 -o ../../build/libolle/lo_randomnumbers.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c lo_brents_method.f90 -o ../../build/libolle/lo_brents_method.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_linkedlist.f90 -o ../../build/libolle/type_linkedlist.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c gottochblandat_tensors.f90 -o ../../build/libolle/gottochblandat_tensors.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c gottochblandat_sorting.f90 -o ../../build/libolle/gottochblandat_sorting.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c gottochblandat_linalg.f90 -o ../../build/libolle/gottochblandat_linalg.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c gottochblandat_calculus.f90 -o ../../build/libolle/gottochblandat_calculus.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c gottochblandat_physics.f90 -o ../../build/libolle/gottochblandat_physics.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c gottochblandat_boxes.f90 -o ../../build/libolle/gottochblandat_boxes.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c mpi_wrappers.f90 -o ../../build/libolle/mpi_wrappers.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c geometryfunctions.f90 -o ../../build/libolle/geometryfunctions.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -O0 -c hdf5_wrappers.f90 -o ../../build/libolle/hdf5_wrappers.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c quadratures_stencils.f90 -o ../../build/libolle/quadratures_stencils.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c dump_data.f90 -o ../../build/libolle/dump_data.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c cgal_wrappers.f90 -o ../../build/libolle/cgal_wrappers.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c fftw_wrappers.f90 -o ../../build/libolle/fftw_wrappers.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c lo_sorting.f90 -o ../../build/libolle/lo_sorting.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_symmetryoperation.f90 -o ../../build/libolle/type_symmetryoperation.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c geometryfunctions_slicingroutines.f90 -o ../../build/libolle/geometryfunctions_slicingroutines.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c geometryfunctions_objectprocedures.f90 -o ../../build/libolle/geometryfunctions_objectprocedures.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c geometryfunctions_generatingfunctions.f90 -o ../../build/libolle/geometryfunctions_generatingfunctions.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_lassosolvers.f90 -o ../../build/libolle/type_lassosolvers.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c lo_timetracker.f90 -o ../../build/libolle/lo_timetracker.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c lo_verletboxes.f90 -o ../../build/libolle/lo_verletboxes.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_distancetable.f90 -o ../../build/libolle/type_distancetable.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c lo_distribute_and_classify_things.f90 -o ../../build/libolle/lo_distribute_and_classify_things.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c quadratic_programming.f90 -o ../../build/libolle/quadratic_programming.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c glmnet_wrappers.f90 -o ../../build/libolle/glmnet_wrappers.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c quadratic_programming_slvr.f90 -o ../../build/libolle/quadratic_programming_slvr.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c lo_voronoi.f90 -o ../../build/libolle/lo_voronoi.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_voronoi.f90 -o ../../build/libolle/type_voronoi.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_crystalstructure.f90 -o ../../build/libolle/type_crystalstructure.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_voronoi_distancetable.f90 -o ../../build/libolle/type_voronoi_distancetable.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_graph_distancetable.f90 -o ../../build/libolle/type_graph_distancetable.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_equation_of_state.f90 -o ../../build/libolle/type_equation_of_state.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_equation_of_state_birchmur.f90 -o ../../build/libolle/type_equation_of_state_birchmur.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_equation_of_state_vinet.f90 -o ../../build/libolle/type_equation_of_state_vinet.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_equation_of_state_2Dbirchmur.f90 -o ../../build/libolle/type_equation_of_state_2Dbirchmur.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_qpointmesh.f90 -o ../../build/libolle/type_qpointmesh.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c lo_symmetry_of_interactions.f90 -o ../../build/libolle/lo_symmetry_of_interactions.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c lo_longrange_electrostatics.f90 -o ../../build/libolle/lo_longrange_electrostatics.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c lo_dielectric_interaction.f90 -o ../../build/libolle/lo_dielectric_interaction.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_forceconstant_firstorder.f90 -o ../../build/libolle/type_forceconstant_firstorder.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_forceconstant_fourthorder.f90 -o ../../build/libolle/type_forceconstant_fourthorder.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_jij_secondorder.f90 -o ../../build/libolle/type_jij_secondorder.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_symmetrylist.f90 -o ../../build/libolle/type_symmetrylist.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_mdsim.f90 -o ../../build/libolle/type_mdsim.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_crystalstructure_atomdata.f90 -o ../../build/libolle/type_crystalstructure_atomdata.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_crystalstructure_io.f90 -o ../../build/libolle/type_crystalstructure_io.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_crystalstructure_symmetry.f90 -o ../../build/libolle/type_crystalstructure_symmetry.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_crystalstructure_alloy.f90 -o ../../build/libolle/type_crystalstructure_alloy.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_embeddedatom.f90 -o ../../build/libolle/type_embeddedatom.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_lennardjones.f90 -o ../../build/libolle/type_lennardjones.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_forceconstant_firstorder_io.f90 -o ../../build/libolle/type_forceconstant_firstorder_io.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_effective_hamiltonian.f90 -o ../../build/libolle/type_effective_hamiltonian.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_forceconstant_thirdorder.f90 -o ../../build/libolle/type_forceconstant_thirdorder.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_qpointmesh_wedgegeneration.f90 -o ../../build/libolle/type_qpointmesh_wedgegeneration.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_qpointmesh_gridgeneration.f90 -o ../../build/libolle/type_qpointmesh_gridgeneration.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_qpointmesh_integrationweights.f90 -o ../../build/libolle/type_qpointmesh_integrationweights.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_qpointmesh_bandstructure.f90 -o ../../build/libolle/type_qpointmesh_bandstructure.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_qpointmesh_commensurate.f90 -o ../../build/libolle/type_qpointmesh_commensurate.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_qpointmesh_io.f90 -o ../../build/libolle/type_qpointmesh_io.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c lo_symmetry_of_interactions_helpers.f90 -o ../../build/libolle/lo_symmetry_of_interactions_helpers.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c lo_symmetry_of_interactions_tuplets.f90 -o ../../build/libolle/lo_symmetry_of_interactions_tuplets.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c lo_symmetry_of_interactions_nullspace.f90 -o ../../build/libolle/lo_symmetry_of_interactions_nullspace.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c lo_longrange_electrostatics_optz.f90 -o ../../build/libolle/lo_longrange_electrostatics_optz.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c lo_longrange_electrostatics_dynmat.f90 -o ../../build/libolle/lo_longrange_electrostatics_dynmat.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_forceconstant_secondorder.f90 -o ../../build/libolle/type_forceconstant_secondorder.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_sqs.f90 -o ../../build/libolle/type_sqs.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_symmetrylist_helper.f90 -o ../../build/libolle/type_symmetrylist_helper.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_symmetrylist_unique.f90 -o ../../build/libolle/type_symmetrylist_unique.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_symmetrylist_coefficientmatrix.f90 -o ../../build/libolle/type_symmetrylist_coefficientmatrix.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c lo_dielectric_interaction_matrixelements.f90 -o ../../build/libolle/lo_dielectric_interaction_matrixelements.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_forceconstant_alloy_secondorder.f90 -o ../../build/libolle/type_forceconstant_alloy_secondorder.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_forceconstant_secondorder_aux.f90 -o ../../build/libolle/type_forceconstant_secondorder_aux.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_forceconstant_secondorder_io.f90 -o ../../build/libolle/type_forceconstant_secondorder_io.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_forceconstant_secondorder_loto.f90 -o ../../build/libolle/type_forceconstant_secondorder_loto.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_forceconstant_secondorder_dynamicalmatrix.f90 -o ../../build/libolle/type_forceconstant_secondorder_dynamicalmatrix.o +ifort -fpp -gen-interfaces -fPIC -qopenmp -lstdc++ -DGPwxt -Dclusterprogressbar -O0 -check bounds -check uninit -check pointers -check stack -traceback -g -fpe0 -init=snan,arrays -warn all -warn stderrors -stand f08 -diag-disable 5268 -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/lib -L/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/lib/intel64 -L/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/lib -mkl=cluster -lhdf5 -lhdf5_fortran -lmpifort -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include -I/include -I/apps/spack/negishi/apps/intel-mkl/2020.4.304-intel-2021.8.0-lcjr7tg/compilers_and_libraries/linux/mkl/include/fftw -I/apps/spack/negishi/apps/intel-mpi/2019.9.304-intel-19.1.3-sybnadz/compilers_and_libraries_2020.4.304/linux/mpi/intel64/include -module ../../inc/libolle/ -c type_phonon_dispersions.f90 -o ../../build/libolle/type_phonon_dispersions.o diff --git a/src/extract_forceconstants/options.f90 b/src/extract_forceconstants/options.f90 index 3d89a77e..d5d1027a 100644 --- a/src/extract_forceconstants/options.f90 +++ b/src/extract_forceconstants/options.f90 @@ -194,7 +194,7 @@ subroutine parse(opts) if (lo_status .ne. 0) stop call cli%add(switch='--polarcorrectiontype', switch_ab='-pc', hidden=.true., & help='What kind of polar correction to use.', & - required=.false., act='store', def='3', choices='1,2,3', error=lo_status) + required=.false., act='store', def='3', choices='1,2,3,4', error=lo_status) if (lo_status .ne. 0) stop call cli%add(switch='--secondorder_njump', switch_ab='-nj2', & help='Second order neighbour jumps.', & diff --git a/src/libolle/ifc_solvers_diel.f90 b/src/libolle/ifc_solvers_diel.f90 index f975dddc..800c08be 100644 --- a/src/libolle/ifc_solvers_diel.f90 +++ b/src/libolle/ifc_solvers_diel.f90 @@ -498,8 +498,13 @@ module subroutine lo_solve_for_borncharges(map, p, Z, eps, filename, mw, mem, ve ! Make sure it's hermitian? Seems like the sensible thing to do. call lo_coeffmatrix_unitcell_Z_singlet(map, coeffM) - call ew%set(p, epsbuf, 2, 1E-20_r8, verbosity) - call ew%force_borncharges_Hermitian(map%xuc%x_Z_singlet, coeffM, epsbuf, p, verbosity) + if (map%polarcorrectiontype .eq. 4) then + call ew%set_2D(p, epsbuf, -1, 1E-20_r8, verbosity) + call ew%force_borncharges_Hermitian(map%xuc%x_Z_singlet, coeffM, epsbuf, p, verbosity) + else + call ew%set_2D(p, epsbuf, -1, 1E-20_r8, verbosity) + call ew%force_borncharges_Hermitian(map%xuc%x_Z_singlet, coeffM, epsbuf, p, verbosity) + endif ! cleanup call mem%deallocate(coeffM, persistent=.false., scalable=.false., file=__FILE__, line=__LINE__) diff --git a/src/libolle/ifc_solvers_prepsolver.f90 b/src/libolle/ifc_solvers_prepsolver.f90 index 8ead1bab..355d573a 100644 --- a/src/libolle/ifc_solvers_prepsolver.f90 +++ b/src/libolle/ifc_solvers_prepsolver.f90 @@ -437,11 +437,18 @@ module subroutine coefficients_ifc(ih, tp, map, sim, uc, ss, mw, mem, verbosity) end if ! If it's polar, it might be a good idea to be able to remove those forces. - if (map%polar .gt. 0 .and. map%polarcorrectiontype .eq. 3) then + if (map%polar .eq. 1) then ! Get some forceconstant thingy. This is a little confusing since ! things can be defined in different ways. call map%get_secondorder_forceconstant(uc, fc, mem, verbosity=-1) - if (fc%polar) then + + if (fc%polar .and. map%polarcorrectiontype .eq. 3) then + allocate (ih%polar_fc(3, 3, ss%na, ss%na)) + ih%polar_fc = 0.0_r8 + call fc%supercell_longrange_dynamical_matrix_at_gamma(ss, ih%polar_fc, 1E-15_r8) + else if (fc%polar .and. map%polarcorrectiontype .eq. 4) then + ! AA: polar forces for 2D materials + write(*,*) ('Getting the LR IFCS in 2D to subtract the forces: ') allocate (ih%polar_fc(3, 3, ss%na, ss%na)) ih%polar_fc = 0.0_r8 call fc%supercell_longrange_dynamical_matrix_at_gamma(ss, ih%polar_fc, 1E-15_r8) @@ -452,7 +459,11 @@ module subroutine coefficients_ifc(ih, tp, map, sim, uc, ss, mw, mem, verbosity) else allocate (ih%polar_fc(1, 1, 1, 1)) ih%polar_fc = -lo_huge + end if + + + end block init coeff: block @@ -503,7 +514,8 @@ module subroutine coefficients_ifc(ih, tp, map, sim, uc, ss, mw, mem, verbosity) end if ! And perhaps the polar force thingy - if (map%polar .gt. 0 .and. map%polarcorrectiontype .eq. 3 .and. map%xuc%nx_Z_singlet .gt. 0) then + ! AA: do not force the correction to be type 3! + if (map%polar .gt. 0 .and. map%xuc%nx_Z_singlet .gt. 0) then pf = 0.0_r8 epol = 0.0_r8 do j = 1, ss%na @@ -516,6 +528,23 @@ module subroutine coefficients_ifc(ih, tp, map, sim, uc, ss, mw, mem, verbosity) pf = 0.0_r8 epol = 0.0_r8 end if + + !write(*,*) ('I want to write the polar forces out:') + + !if (tt == 1) then + ! open(unit=10, file='pf', status='replace', action='write') + !else + ! open(unit=10, file='pf', status='old', position='append', action='write') + !endif + + !do j = 1, ss%na + ! write(10, '(3F10.5)') pf(:, j) + !end do + + !close(10) + + + ! Store ii = (tt - 1)*nf + 1 @@ -542,6 +571,7 @@ module subroutine coefficients_ifc(ih, tp, map, sim, uc, ss, mw, mem, verbosity) end if end do + if (map%have_fc_singlet) call mem%deallocate(CMD1, persistent=.false., scalable=.false., file=__FILE__, line=__LINE__) if (map%have_fc_pair) call mem%deallocate(CMD2, persistent=.false., scalable=.false., file=__FILE__, line=__LINE__) if (map%have_fc_triplet) call mem%deallocate(CMD3, persistent=.false., scalable=.false., file=__FILE__, line=__LINE__) diff --git a/src/libolle/lo_longrange_electrostatics.f90 b/src/libolle/lo_longrange_electrostatics.f90 index 1f8f5263..973ebe82 100644 --- a/src/libolle/lo_longrange_electrostatics.f90 +++ b/src/libolle/lo_longrange_electrostatics.f90 @@ -34,12 +34,18 @@ module lo_longrange_electrostatics contains !> set parameters procedure :: set => lo_set_dipole_ewald_parameters + !> set parameters for 2D + procedure :: set_2D => lo_set_dipole_ewald_parameters_2D !> force Born charges Hermitian procedure :: force_borncharges_hermitian !> calculate the long-range dynamical matrix procedure :: longrange_dynamical_matrix + !> calculate the long-range 2D dynamical matrix + procedure :: longrange_dynamical_matrix_2D !> calculate the long-range forceconstant for a supercell procedure :: supercell_longrange_forceconstant + !> calculate the long-range forceconstant for a 2D supercell + procedure :: supercell_longrange_forceconstant_2D !> measure size in memoryx procedure :: size_in_mem !> destroy @@ -68,6 +74,19 @@ module subroutine longrange_dynamical_matrix( & logical, intent(in), optional :: reconly logical, intent(in), optional :: chgmult end subroutine + module subroutine longrange_dynamical_matrix_2D( & + ew, p, q, born_effective_charges, born_onsite_correction, eps, D, Dx, Dy, Dz, reconly, chgmult) + class(lo_ewald_parameters), intent(in) :: ew + type(lo_crystalstructure), intent(in) :: p + real(r8), dimension(3), intent(in) :: q + real(r8), dimension(:, :, :), intent(in) :: born_effective_charges + real(r8), dimension(:, :, :), intent(in) :: born_onsite_correction + real(r8), dimension(3, 3), intent(in) :: eps + complex(r8), dimension(:, :, :, :), intent(out) :: D + complex(r8), dimension(:, :, :, :), intent(out), optional :: Dx, Dy, Dz + logical, intent(in), optional :: reconly + logical, intent(in), optional :: chgmult + end subroutine module subroutine supercell_longrange_forceconstant(ew, born_effective_charges, eps, ss, forceconstant, thres) class(lo_ewald_parameters), intent(in) :: ew real(r8), dimension(:, :, :), intent(in) :: born_effective_charges @@ -76,6 +95,14 @@ module subroutine supercell_longrange_forceconstant(ew, born_effective_charges, real(r8), dimension(:, :, :, :), intent(out) :: forceconstant real(r8), intent(in) :: thres end subroutine + module subroutine supercell_longrange_forceconstant_2D(ew, born_effective_charges, eps, ss, forceconstant, thres) + class(lo_ewald_parameters), intent(in) :: ew + real(r8), dimension(:, :, :), intent(in) :: born_effective_charges + real(r8), dimension(3, 3), intent(in) :: eps + type(lo_crystalstructure), intent(in) :: ss + real(r8), dimension(:, :, :, :), intent(out) :: forceconstant + real(r8), intent(in) :: thres + end subroutine module pure function ewald_H_thingy(x, y, inveps) result(H) real(r8), dimension(3), intent(in) :: x real(r8), intent(in) :: y @@ -194,7 +221,9 @@ subroutine lo_set_dipole_ewald_parameters(ew, p, eps, strategy, tol, verbosity, ! Decide on a sensible distance where things should be zero, I heuristically ! pick double the nearest neighbour distance. Not a crucial choice, but it works. - doublenndist = p%nearest_neighbour_distance()*2.0_r8 + doublenndist = p%nearest_neighbour_distance()*2.0_r8 + !doublenndist = 4.60_r8 + !write(*,*) ('This is the distance where things are zero: '),doublenndist ! inverse of the metric invdete = 1.0_r8/sqrt(lo_determ(eps)) @@ -385,6 +414,158 @@ subroutine lo_set_dipole_ewald_parameters(ew, p, eps, strategy, tol, verbosity, end if end subroutine +!> pick optimum Ewald parameters for dipole terms +subroutine lo_set_dipole_ewald_parameters_2D(ew, p, eps, strategy, tol, verbosity, forced_lambda) + !> ewald parameters + class(lo_ewald_parameters), intent(out) :: ew + !> crystal structure + type(lo_crystalstructure), intent(in) :: p + !> dielectric tensor + real(r8), dimension(3, 3), intent(in) :: eps + !> strategy to choose lambda + integer, intent(in) :: strategy + !> tolerance + real(r8), intent(in) :: tol + !> talk a lot + integer, intent(in) :: verbosity + !> force a certain lambda parameter + real(r8), intent(in), optional :: forced_lambda + + integer, parameter :: npts = 40 + real(r8), dimension(3, npts) :: pts + real(r8) :: t0, t1, L, pol_out + + t0 = walltime() + t1 = t0 + + ! Set some simple things + init: block + ew%eps = eps + end block init + + !AA: for now I dont optimize L, i think if we want to do that we need to rewire the code again + + L = norm2(p%latticevectors(:,3)) + pol_out = (L/(4.0_r8*lo_pi))*(1 - 1/eps(3,3)) !out-of-plane polarizability + + ew%lambda = 1.20_r8*4*lo_pi*pol_out !setting (L) slightly higher than the stability criteria! + + !ew%lambda = 4.50_r8 !setting (L) slightly higher than the stability criteria! + + + + + if (verbosity .gt. 0) then + t1 = walltime() + write (lo_iou, *) '... decided on seperation parameter (L)=', tochar(ew%lambda), ' (', tochar(t1 - t0), 's)' + t0 = t1 + end if + + ! Now build the vectors + buildvecs: block + integer, parameter :: niter = 1000 + integer, dimension(3) :: bd + real(r8), dimension(:, :), allocatable :: dr + real(r8), dimension(:), allocatable :: vn + real(r8), dimension(3, 3) :: m0 + real(r8), dimension(3) :: v0 + real(r8) :: krad, rrad, f0, f1 + integer, dimension(:), allocatable :: di + integer :: i, j, k, l, ndim + + krad = (1/ew%lambda)*10.0_r8 !the inverse of the seperation parameter + !krad = ew%lambda !the inverse of the seperation parameter + + ! Then exactly the same thing again for G-vectors + !ndim = 0 + !AA: assume this is fine for now + !do + ! ndim = ndim + 1 + ! do i = 1, 3 + ! m0(:, i) = p%reciprocal_latticevectors(:, i)*(2*ndim + 1) + ! end do + ! f0 = lo_inscribed_sphere_in_box(m0) + ! if (f0 .gt. krad) exit + + !end do + + bd = 1 + do + do i = 1, 3 + m0(:, i) = p%reciprocal_latticevectors(:, i)*(2*bd(i) + 1) + end do + f0 = lo_inscribed_sphere_in_box(m0) + if (f0 .gt. krad) exit + bd = increment_dimensions(bd, p%reciprocal_latticevectors) + end do + + + + write(*,*) ('in the ewald module, here is the supercell'),m0(:,:) + write(*,*) ('in the ewald module, here is the ndim'),bd(:) + write(*,*) ('in the ewald module, here is the krad'),krad + + + ! count realspace vectors + f0 = krad**2 + l = 0 + do i = -bd(1), bd(1) + do j = -bd(2), bd(2) + v0 = p%fractional_to_cartesian(real([i, j, 0], r8), reciprocal=.true.) + if (lo_sqnorm(v0) .lt. f0) then + l = l + 1 + end if + end do + end do + ew%n_Gvector = l + allocate (ew%Gvec(3, l)) + allocate (dr(3, l)) + allocate (vn(l)) + allocate (di(l)) + ew%Gvec = 0.0_r8 + dr = 0.0_r8 + vn = 0.0_r8 + di = 0 + l = 0 + do i = -bd(1), bd(1) + do j = -bd(2), bd(2) + v0 = p%fractional_to_cartesian(real([i, j, 0], r8), reciprocal=.true.) + f1 = lo_sqnorm(v0) + if (f1 .lt. f0) then + l = l + 1 + vn(l) = -f1 + dr(:, l) = v0 + end if + end do + end do + ! Sort backwards by length + call lo_qsort(vn, di) + do i = 1, ew%n_Gvector + ew%Gvec(:, i) = dr(:, di(i)) + end do + deallocate (dr) + deallocate (vn) + deallocate (di) + + write(*,*) ('In the ewald module, Getting the Gvecs in 2D: ') + open(unit=10, file='Gvecs_ewald', status='replace', action='write') + do i = 1, ew%n_Gvector + write(10, '(3F10.5)') ew%Gvec(:, i)*lo_twopi + end do + close(10) + write(*,*) ('In the Ewald module , here is n_gvecs'),ew%n_Gvector + + end block buildvecs + + + if (verbosity .gt. 0) then + t1 = walltime() + write (lo_iou, *) '... stored ', tochar(ew%n_Gvector), & + ' reciprocal lattice vectors (', tochar(t1 - t0), 's)' + t0 = t1 + end if +end subroutine + !> turn the ratio of k-space volume to r-space volume into a function to be minimized subroutine ewald_dipole_k_r(lambda, pts, eps, inveps, p, tol, rrad, krad) !> ewald parameter diff --git a/src/libolle/lo_longrange_electrostatics_dynmat.f90 b/src/libolle/lo_longrange_electrostatics_dynmat.f90 index b906d1bc..1c8b97ea 100644 --- a/src/libolle/lo_longrange_electrostatics_dynmat.f90 +++ b/src/libolle/lo_longrange_electrostatics_dynmat.f90 @@ -632,6 +632,695 @@ module subroutine supercell_longrange_forceconstant(ew, born_effective_charges, end block dynm end subroutine +!> A specialized copy of the generalized routine, really fast for supercells. Only works at Gamma though. +module subroutine supercell_longrange_forceconstant_2D(ew, born_effective_charges, eps, ss, forceconstant, thres) + !> ewald settings + class(lo_ewald_parameters), intent(in) :: ew + !> Born effective charges + real(r8), dimension(:, :, :), intent(in) :: born_effective_charges + !> dielectric constant + real(r8), dimension(3, 3), intent(in) :: eps + !> supercell + type(lo_crystalstructure), intent(in) :: ss + !> forceconstant + real(r8), dimension(:, :, :, :), intent(out) :: forceconstant + !> ewald tolerance + real(r8), intent(in) :: thres + + real(r8), dimension(:, :), allocatable :: qvecs, deltavec + real(r8) :: inv4lambdasq, L_sep + integer, dimension(:), allocatable :: deltavecind + integer :: iii, jjj + + write(*,*) ('Successfully in the 2D Gamma Module: ') + + + ! Some shorthand + inv4lambdasq = 1.0_r8/(4.0_r8*(ew%lambda**2)) + + L_sep = ew%lambda + write(*, *) ('Main L: '),L_sep + + + ! Fetch the G-vectors + getGvecs: block + integer, parameter :: npts = 20 + real(r8), dimension(:, :), allocatable :: dumv, r + real(r8), dimension(3, npts) :: pts + real(r8), dimension(3, 3) :: m0 + real(r8), dimension(2) :: normal_a , normal_b + real(r8), dimension(3) :: v0 + real(r8) :: dampsum, krad, radinc, knorm, f0, offset, angle, x, y, norm_a, norm_b, height_a, height_b, krad_2D + integer :: i, j, k, iter, ndim, ctr, ctrtot, nvec + + ! Start by getting the k-radius + !call lo_points_on_sphere(pts) + + + !allocate (r(3, npts)) + ! Compute the angular increment for equally spaced points + !offset = 2.0_r8 * lo_pi / 20.0_r8 !for now i stick to 20 points on the unit circle + + ! Generate points on the unit circle + !do i = 1, npts + !angle = real(i - 1) * offset + !x = cos(angle) + !y = sin(angle) + !r(:, i) = [x, y, 0.0_r8] + !end do + + !krad = lo_inscribed_sphere_in_box(ss%reciprocal_latticevectors)*0.5_r8 ! this is half the radius + + normal_a = [-ss%reciprocal_latticevectors(2,1), ss%reciprocal_latticevectors(1,1)] + normal_b = [-ss%reciprocal_latticevectors(2,2), ss%reciprocal_latticevectors(1,2)] + + norm_a = norm2(normal_a) + norm_b = norm2(normal_b) + + normal_a = normal_a / norm_a + normal_b = normal_b / norm_b + + height_a = abs(dot_product(normal_a, ss%reciprocal_latticevectors(1:2,2))) + height_b = abs(dot_product(normal_b, ss%reciprocal_latticevectors(1:2,1))) + + krad_2D = 0.5_r8 * min(height_a, height_b)*0.5_r8 ! this is half the radius in 2D + + !write(*,*) ('This is krad pre optimization: '),krad + write(*,*) ('This is krad pre optimization 2D: '),krad_2D + + radinc = krad_2D*0.25_r8 + smi: do iter = 1, 100000 + dampsum = 0.0_r8 + do i = 1, npts + + dampsum = dampsum + (1 - tanh(lo_twopi*krad_2D*L_sep/2)) !the norm of the gvector in 2D is nothing but the radius + !here i want to find the gvector at which the function is largely decayed for a given L_sep + !with this i fully seperate the 2D module from any ewald parameter, and i generate supercells that are a function of L_sep + end do + if (dampsum .gt. thres) then + krad_2D = krad_2D + radinc + else + exit smi + end if + end do smi + + write(*,*) ('This is krad post optimization: '),krad_2D + + ! get a supercell that contains this radius + ! AA: i assume this is fine, however can be problematic if the z-direction is not large enough + ndim = 0 + do i = 1, 100 + ndim = ndim + 1 + m0 = ss%reciprocal_latticevectors + do j = 1, 3 + m0(:, j) = m0(:, j)*(2*ndim + 1) + end do + if (lo_inscribed_sphere_in_box(m0) .gt. krad_2D + lo_tol) exit + end do + write(*,*) ('This is the supercell that contains this radius: '),m0(:,:) + + ! Count latticevectors + f0 = krad_2D**2 + nvec = (2*ndim + 1)**2 ! total number of vectors in 2D + nvec = (nvec + 1)/2 ! index when we are at Gamma, can stop there + write(*,*) ('This is how many times I add a supercell: '),ndim + write(*,*) ('This is the total number of vectors: '),nvec + ctr = 0 + ctrtot = 0 + vl1: do i = -ndim, ndim + do j = -ndim, ndim + v0 = ss%fractional_to_cartesian([i, j, 0]*1.0_r8, reciprocal=.true.) !strictly 2D + if (lo_sqnorm(v0) .lt. f0 .and. lo_sqnorm(v0) .gt. lo_sqtol) ctr = ctr + 1 + ctrtot = ctrtot + 1 + if (ctrtot .eq. nvec) exit vl1 + end do + end do vl1 + write(*,*) ('Here is ctr: '),ctr + write(*,*) ('Here is ctrtot: '),ctrtot + ! store lattivectors + allocate (qvecs(3, ctr)) !the 3rd dimension is always zero + allocate (dumv(3, ctr)) + ctr = 0 + ctrtot = 0 + vl2: do i = -ndim, ndim + do j = -ndim, ndim + v0 = ss%fractional_to_cartesian([i, j, 0]*1.0_r8, reciprocal=.true.) + if (lo_sqnorm(v0) .lt. f0 .and. lo_sqnorm(v0) .gt. lo_sqtol) then + ctr = ctr + 1 + qvecs(:, ctr) = v0 + end if + ctrtot = ctrtot + 1 + if (ctrtot .eq. nvec) exit vl2 + end do + end do vl2 + + write(*,*) ('Getting the Gvecs in 2D: ') + open(unit=10, file='Gvecs_2D', status='replace', action='write') + do i = 1, ctr + write(10, '(3F10.5)') qvecs(:, i)*lo_twopi + end do + close(10) + + + end block getGvecs + + + + ! There is a lot of redundancy in the Ewald sum. Get rid of that. + getDeltavecs: block + real(r8), dimension(:, :), allocatable :: vl1, vl2 + real(r8), dimension(3) :: v0 + integer, dimension(:), allocatable :: ind1, ind2 + integer :: i, j, ii, jj, l, ctr + ! Get the delta-vectors in the cell + ctr = 0 + do i = 1, ss%na + do j = i, ss%na + ctr = ctr + 1 + end do + end do + ! write(*,*) ('Here is the number of atom pairs: '),ctr + allocate (vl1(5, ctr)) + allocate (vl2(5, ctr)) + allocate (ind1(ctr)) + allocate (ind2(ctr)) + vl1 = 0.0_r8 + vl2 = 0.0_r8 + ind1 = 0 + ind2 = 0 + ! Build a list of all vectors + l = 0 + do i = 1, ss%na + do j = i, ss%na + l = l + 1 + v0 = ss%r(:, j) - ss%r(:, i) + v0 = lo_clean_fractional_coordinates(v0 + 0.5_r8) - 0.5_r8 + ii = ss%info%index_in_unitcell(i) + jj = ss%info%index_in_unitcell(j) + vl1(:, l) = [v0(1), v0(2), v0(3), ii*1.0_r8, jj*1.0_r8] !strictly 2D + end do + end do + ! Sort it + call qsort(vl1, ind1, lo_tol) + ! Get the unique + allocate (deltavecind(ctr)) + deltavecind = 0 + + l = 1 + vl2(:, 1) = vl1(:, 1) + deltavecind(ind1(1)) = l + do i = 2, ctr + if (sum(abs(vl2(:, l) - vl1(:, i))) .gt. lo_tol) then + l = l + 1 + vl2(:, l) = vl1(:, i) + end if + deltavecind(ind1(i)) = l + end do + ! write(*,*) ('Here are the number of unique ones: '),l + ! Store the deltavecs (and convert to Cartesian) + allocate (deltavec(3, l)) + deltavec = vl2(1:3, 1:l) + do i = 1, l + deltavec(:, i) = ss%fractional_to_cartesian(deltavec(:, i)) + end do + + ! write(*,*) ('Getting the deltavecs: ') + ! open(unit=10, file='deltavecs', status='replace', action='write') + ! do i = 1, l + ! write(10, '(3F10.5)') deltavec(:, i) + ! end do + ! close(10) + + end block getDeltavecs + + + dynm: block + real(r8), dimension(:, :, :, :), allocatable :: dm + real(r8), dimension(:, :, :), allocatable :: dKK, rDL + real(r8), dimension(3, 3) :: m0, m1, bc1, bc2 + real(r8), dimension(2,2) :: pol_in + real(r8), dimension(3) :: Gvec + real(r8) :: knorm_in, f0, ikr, pol_out, L, eps_out, Area, f_q, eps_in, knorm, expLambdaKnorm, G_vec_norm + integer :: qi, p, pp, npair, nvec, a1, a2, i, j, ii, jj, uca1, uca2, counter + + npair = size(deltavec, 2) + nvec = size(qvecs, 2) + + write (*, *) '' + write (*, *) '2D Polar IFCs being calculated:: ' + ! AA: In this block, i implement the 2D model of Royo and Stengel: hard-coded for 2 things, the seperation parameter L and z being the out-plane direction + + + L = norm2(ss%latticevectors(:,3)) + Area = abs(ss%latticevectors(1,1)*ss%latticevectors(2,2) - ss%latticevectors(2,1)*ss%latticevectors(1,2) ) + + + + do i = 1, 2 + do j = 1, 2 + if (eps(i,j) .lt. lo_sqtol) then + pol_in(i,j) = 0.0_r8 + else + pol_in(i,j) = (L/(4.0_r8*lo_pi))*(eps(i,j) - 1) !-in-plane polarizability + !pol_in(i,j) = 1.882_r8 ! royo and stengel polarizability + + end if + end do + end do + pol_out = (L/(4.0_r8*lo_pi))*(1 - 1/eps(3,3)) !out-of-plane polarizability + !pol_out = 0.310_r8 !royo and stengel polarizability + + + write(*,*) ('Here is pol_in: '),pol_in(:,:) + write(*,*) ('Here is pol_out: '),pol_out + + + + allocate (dKK(3, 3, nvec)) + dKK = 0.0_r8 + counter = 0 + do qi = 1, nvec + Gvec = qvecs(:, qi)*lo_twopi + G_vec_norm = sqrt( Gvec(1)*Gvec(1) + Gvec(2)*Gvec(2) ) + + f_q = 1 - tanh(G_vec_norm*L_sep/2.0_r8) !seperation function f(q) + knorm_in = dot_product(Gvec(1:2), matmul(pol_in, Gvec(1:2))) + eps_in = 1 + (2.0_r8*lo_pi*f_q/G_vec_norm)*knorm_in + eps_out = 1 - (2.0_r8*lo_pi*f_q*G_vec_norm)*pol_out + f0 = (f_q)/(G_vec_norm) + + ! Outer product of k-vectors: do this manually as outerproduct supports 3x1 vectors only + dKK(1, 1, qi) = Gvec(1)*Gvec(1)*f0/eps_in + dKK(1, 2, qi) = Gvec(1)*Gvec(2)*f0/eps_in + dKK(2, 1, qi) = Gvec(2)*Gvec(1)*f0/eps_in + dKK(2, 2, qi) = Gvec(2)*Gvec(2)*f0/eps_in + dKK(3, 3, qi) = - G_vec_norm**2 * ( f0 / eps_out ) + !counter = counter +1 + end do + !write(*,*) ('This is how many times i skipped the true definition: '),counter + + !write(*,*) ('Here is how many times I skipped over Gvecs'),counter + + ! Expensive loop + allocate (rDL(3, 3, npair)) + rDL = 0.0_r8 + do p = 1, npair + m0 = 0.0_r8 + do qi = 1, nvec + ikr = -dot_product(qvecs(:, qi), deltavec(:, p))*lo_twopi + m0 = m0 + dKK(:, :, qi)*cos(ikr) + end do + rDL(:, :, p) = m0 + end do + + ! prefactor and unit + !rDL = rDL*2.0_r8*(4.0_r8*lo_pi/ss%volume) not sure where the first two comes from! (look at lines 188-193 there is no 2 there) + rDL = rDL*2.0_r8*(2.0_r8*lo_pi/Area) !i keep the 2 for consistency of comparison, is it because we are calculating half the stuff somehow? + !i think yes, look line 748 + + + ! unflatten it + allocate (dm(3, 3, ss%na, ss%na)) + dm = 0.0_r8 + p = 0 + do a1 = 1, ss%na + do a2 = a1, ss%na + p = p + 1 + pp = deltavecind(p) + if (a1 .eq. a2) then + dm(:, :, a1, a2) = rDL(:, :, pp) + else + dm(:, :, a1, a2) = rDL(:, :, pp) + do i = 1, 3 + do j = 1, 3 + dm(j, i, a2, a1) = dm(i, j, a1, a2) + end do + end do + end if + end do + end do + dm = lo_chop(dm, 1E-13_r8) + + ! multiply in the charges. Had to add the intermediate copies here + ! to avoid compiler bug in Ifort. + forceconstant = 0.0_r8 + do a2 = 1, ss%na + do a1 = 1, ss%na + uca1 = ss%info%index_in_unitcell(a1) + uca2 = ss%info%index_in_unitcell(a2) + m0 = 0.0_r8 + m1 = dm(1:3, 1:3, a1, a2) + bc1 = born_effective_charges(1:3, 1:3, uca1) + bc2 = born_effective_charges(1:3, 1:3, uca2) + bc1(3,3) = bc1(3,3)/eps(3,3) !modifying the out-plane BEC + bc2(3,3) = bc2(3,3)/eps(3,3) + do j = 1, 3 + do i = 1, 3 + do jj = 1, 3 + do ii = 1, 3 + ! Reasonably sure this is the correct way of doing it. Or it could be transposed, who knows. + m0(i, j) = m0(i, j) + bc1(i, ii)*bc2(j, jj)*m1(ii, jj) + end do + end do + end do + end do + forceconstant(1:3, 1:3, a1, a2) = m0 + end do + end do + ! The onsite-correction + dm = forceconstant + do a1 = 1, ss%na + m0 = 0.0_r8 + do a2 = 1, ss%na + m0 = m0 + dm(:, :, a2, a1) + end do + forceconstant(:, :, a1, a1) = forceconstant(:, :, a1, a1) - m0 + end do + + end block dynm +end subroutine + +!> longrange dipole-dipole dynamical matrix +module subroutine longrange_dynamical_matrix_2D( & + ew, p, q, born_effective_charges, born_onsite_correction, eps, D, Dx, Dy, Dz, reconly, chgmult) + !> Ewald helper + class(lo_ewald_parameters), intent(in) :: ew + !> crystalstructure + type(lo_crystalstructure), intent(in) :: p + !> q-vector + real(r8), dimension(3), intent(in) :: q + !> Born effective charges + real(r8), dimension(:, :, :), intent(in) :: born_effective_charges + !> On-site correction for Born charges + real(r8), dimension(:, :, :), intent(in) :: born_onsite_correction + !> dielectric constant + real(r8), dimension(3, 3), intent(in) :: eps + !> dynamical matrix + complex(r8), dimension(:, :, :, :), intent(out) :: D + !> gradient of dynamical matrix + complex(r8), dimension(:, :, :, :), intent(out), optional :: Dx, Dy, Dz + !> only calculate the reciprocal sum + logical, intent(in), optional :: reconly + !> multiply charges + logical, intent(in), optional :: chgmult + + complex(r8), dimension(:, :, :, :), allocatable :: D0, Dx0, Dy0, Dz0 + complex(r8), dimension(:, :, :), allocatable :: DQLx1, DQLx2, DQLy1, DQLy2, DQLz1, DQLz2 + complex(r8), dimension(:, :, :), allocatable :: DL1, DL2, DL3 + real(r8), dimension(:, :), allocatable :: ucvl + real(r8), dimension(3, 3) :: inveps, bec1, bec2 + real(r8), dimension(2, 2) :: pol_in + real(r8) :: dete, L, Area, pol_out, L_sep + integer :: npair + logical :: longrange, mult, gradient + + !write(*,*) ('Here is q: '),q(:) + ! Set some things and precalculate + init: block + real(r8), dimension(3, 3) :: m0 + integer :: a1, a2, i, j + real(r8) :: krad + + ! First figure out what we are going to calculate + if (present(reconly)) then + longrange = reconly + else + longrange = .false. + end if + if (present(chgmult)) then + mult = chgmult + else + mult = .true. + end if + if (present(Dx)) then + gradient = .true. + else + gradient = .false. + end if + + + !2D stuff + L_sep = ew%lambda + L = norm2(p%latticevectors(:,3)) + Area = abs(p%latticevectors(1,1)*p%latticevectors(2,2) - p%latticevectors(2,1)*p%latticevectors(1,2) ) + + do i = 1, 2 + do j = 1, 2 + if (eps(i,j) .lt. lo_sqtol) then + pol_in(i,j) = 0.0_r8 + else + pol_in(i,j) = (L/(4.0_r8*lo_pi))*(eps(i,j) - 1) !-in-plane polarizability + !pol_in(i,j) = 1.882_r8 !RS + + end if + end do + end do + pol_out = (L/(4.0_r8*lo_pi))*(1 - 1/eps(3,3)) !out-of-plane polarizability + !pol_out = 0.310_r8 !out-of-plane polarizability + + + + ! Make some space for temporary things + allocate (D0(3, 3, p%na, p%na)) + D0 = 0.0_r8 + + ! Count the ucvec thing + npair = 0 + do a1 = 1, p%na + do a2 = a1, p%na + npair = npair + 1 + end do + end do + allocate (ucvl(3, npair)) + ucvl = 0.0_r8 + npair = 0 + do a1 = 1, p%na + do a2 = a1, p%na + npair = npair + 1 + ucvl(:, npair) = lo_chop(p%rcart(:, a2) - p%rcart(:, a1), lo_sqtol) + end do + end do + allocate (DL1(3, 3, npair)) + allocate (DL2(3, 3, npair)) + allocate (DL3(3, 3, p%na)) + DL1 = 0.0_r8 + DL2 = 0.0_r8 + DL3 = 0.0_r8 + if (gradient) then + allocate (Dx0(3, 3, p%na, p%na)) + allocate (Dy0(3, 3, p%na, p%na)) + allocate (Dz0(3, 3, p%na, p%na)) + allocate (DQLx1(3, 3, npair)) + allocate (DQLy1(3, 3, npair)) + allocate (DQLz1(3, 3, npair)) + allocate (DQLx2(3, 3, npair)) + allocate (DQLy2(3, 3, npair)) + allocate (DQLz2(3, 3, npair)) + Dx0 = 0.0_r8 + Dy0 = 0.0_r8 + Dz0 = 0.0_r8 + DQLx1 = 0.0_r8 + DQLy1 = 0.0_r8 + DQLz1 = 0.0_r8 + DQLx2 = 0.0_r8 + DQLy2 = 0.0_r8 + DQLz2 = 0.0_r8 + end if + end block init + + ! First the reciprocal part + reciprocalspace: block + complex(r8), dimension(3) :: v0 + complex(r8) :: expikr, Chi + real(r8), dimension(3, 3) :: kkx, kky, kkz, kk + real(r8), dimension(3) :: Gvec, Kvec, tauvec, Keps + real(r8) :: inv4lambda2, knorm, expLambdaKnorm, ikr, invknorm, Kx, Ky, Kz, partialChi, f0, K_vec_norm, f_q, knorm_in, eps_in, eps_out + integer :: ig, ip + + + do ig = 1, ew%n_Gvector + Gvec = ew%Gvec(:, ig) + Kvec = (Gvec + q)*lo_twopi + Kvec = lo_chop((Gvec + q)*lo_twopi, lo_sqtol) + K_vec_norm = sqrt(Kvec(1)*Kvec(1) + Kvec(2)*Kvec(2)) !here im skipping over all q(0,0,x) + if (K_vec_norm**2 .lt. lo_sqtol) cycle + !2D stuff: + f_q = 1 - tanh(K_vec_norm*L_sep/2.0_r8) !seperation function f(q) + knorm_in = dot_product(Kvec(1:2), matmul(pol_in, Kvec(1:2))) + eps_in = 1 + (2.0_r8*lo_pi*f_q/K_vec_norm)*knorm_in + eps_out = 1 - (2.0_r8*lo_pi*f_q*K_vec_norm)*pol_out + f0 = (f_q)/(K_vec_norm) + + + if (gradient) then + !AA: not dealt with yet + do ip = 1, npair + ! First just the normal thing + tauvec = -ucvl(:, ip) + ikr = dot_product(Kvec, tauvec) !becomes problematic for two-layered systems tauvec(3) = non-zero + expikr = cmplx(cos(ikr), sin(ikr), r8) + + + DL1(1, 1, ip) = DL1(1, 1, ip) + Kvec(1)*Kvec(1)*f0*expikr/eps_in + DL1(1, 2, ip) = DL1(1, 2, ip) + Kvec(1)*Kvec(2)*f0*expikr/eps_in + DL1(2, 1, ip) = DL1(2, 1, ip) + Kvec(2)*Kvec(1)*f0*expikr/eps_in + DL1(2, 2, ip) = DL1(2, 2, ip) + Kvec(2)*Kvec(2)*f0*expikr/eps_in + DL1(3, 3, ip) = DL1(3, 3, ip) - K_vec_norm**2 * ( f0 * expikr / eps_out ) + + end do + else + ! Outer product of the vectors + + do ip = 1, npair + ikr = -dot_product(Kvec, ucvl(:, ip)) + expikr = cmplx(cos(ikr), sin(ikr), r8) + + DL1(1, 1, ip) = DL1(1, 1, ip) + Kvec(1)*Kvec(1)*f0*expikr/eps_in + DL1(1, 2, ip) = DL1(1, 2, ip) + Kvec(1)*Kvec(2)*f0*expikr/eps_in + DL1(2, 1, ip) = DL1(2, 1, ip) + Kvec(2)*Kvec(1)*f0*expikr/eps_in + DL1(2, 2, ip) = DL1(2, 2, ip) + Kvec(2)*Kvec(2)*f0*expikr/eps_in + DL1(3, 3, ip) = DL1(3, 3, ip) - K_vec_norm**2 * ( f0 * expikr / eps_out ) + end do + end if + end do + ! and multiply in the prefactor + !f0 = 4.0_r8*lo_pi/p%volume + f0 = 2.0_r8*lo_pi/Area + + DL1 = DL1*f0 + if (gradient) then + DQLx1 = DQLx1*f0 + DQLy1 = DQLy1*f0 + DQLz1 = DQLz1*f0 + end if + end block reciprocalspace + + + + ! And the final touches + finalize: block + integer :: a1, a2, i, j, ii, jj, ip + ! I only calculated half of the things, so fix that. Also add things + ! together. + D0 = 0.0_r8 + ip = 0 + do a1 = 1, p%na + do a2 = a1, p%na + ip = ip + 1 + D0(:, :, a1, a2) = DL1(:, :, ip) + do i = 1, 3 + do j = 1, 3 + D0(j, i, a2, a1) = conjg(D0(i, j, a1, a2)) + end do + end do + + end do + end do + ! And the gradient, perhaps? + if (gradient) then + Dx0 = 0.0_r8 + Dy0 = 0.0_r8 + Dz0 = 0.0_r8 + ip = 0 + do a1 = 1, p%na + do a2 = a1, p%na + do i = 1, 3 + do j = 1, 3 + Dx0(j, i, a2, a1) = conjg(Dx0(i, j, a1, a2)) + Dy0(j, i, a2, a1) = conjg(Dy0(i, j, a1, a2)) + Dz0(j, i, a2, a1) = conjg(Dz0(i, j, a1, a2)) + end do + end do + end do + end do + end if + + if (mult) then + ! Multiply in the charges + D = 0.0_r8 + do a2 = 1, p%na + do a1 = 1, p%na + bec1 = born_effective_charges(:,:, a1) + bec2 = born_effective_charges(:,:, a2) + bec1(3,3) = bec1(3,3)/eps(3,3) + bec2(3,3) = bec2(3,3)/eps(3,3) + do j = 1, 3 + do i = 1, 3 + do jj = 1, 3 + do ii = 1, 3 + ! Reasonably sure this is the correct way of doing it. Or it could be transposed, who knows. + !D(i,j,a1,a2)=D(i,j,a1,a2)+fc%atom(a1)%Z(i,ii)*fc%atom(a2)%Z(j,jj)*D0(ii,jj,a1,a2) + D(i, j, a1, a2) & + = D(i, j, a1, a2) & + + bec1(i, ii)*bec2(j, jj)*D0(ii, jj, a1, a2) + end do + end do + end do + end do + end do + end do + ! Add the on-site correction + do a1 = 1, p%na + D(:, :, a1, a1) = D(:, :, a1, a1) + born_onsite_correction(:, :, a1) + end do + ! And the gradient + if (gradient) then + Dx = 0.0_r8 + Dy = 0.0_r8 + Dz = 0.0_r8 + do a2 = 1, p%na + do a1 = 1, p%na + do j = 1, 3 + do i = 1, 3 + do jj = 1, 3 + do ii = 1, 3 + Dx(i, j, a1, a2) & + = Dx(i, j, a1, a2) & + + born_effective_charges(i, ii, a1) & + *born_effective_charges(j, jj, a2)*Dx0(ii, jj, a1, a2) + Dy(i, j, a1, a2) & + = Dy(i, j, a1, a2) & + + born_effective_charges(i, ii, a1) & + *born_effective_charges(j, jj, a2)*Dy0(ii, jj, a1, a2) + Dz(i, j, a1, a2) & + = Dz(i, j, a1, a2) & + + born_effective_charges(i, ii, a1) & + *born_effective_charges(j, jj, a2)*Dz0(ii, jj, a1, a2) + end do + end do + end do + end do + end do + end do + end if + else + ! Skip multiplying in the charges + D = D0 + end if + ! Remove tiny ugly numbers + D = lo_chop(D, lo_sqtol) + end block finalize + + ! Cleanup + deallocate (D0) + deallocate (Dl1) + deallocate (Dl2) + deallocate (Dl3) + deallocate (ucvl) + if (gradient) then + deallocate (Dx0) + deallocate (Dy0) + deallocate (Dz0) + deallocate (DQLx1) + deallocate (DQLy1) + deallocate (DQLz1) + deallocate (DQLx2) + deallocate (DQLy2) + deallocate (DQLz2) + end if +end subroutine + + !> No idea what this actually is. Something with distance, perhaps? module pure function ewald_H_thingy(x, y, inveps) result(H) real(r8), dimension(3), intent(in) :: x diff --git a/src/libolle/type_forceconstant_secondorder_dynamicalmatrix.f90 b/src/libolle/type_forceconstant_secondorder_dynamicalmatrix.f90 index d9775d9d..01b3343c 100644 --- a/src/libolle/type_forceconstant_secondorder_dynamicalmatrix.f90 +++ b/src/libolle/type_forceconstant_secondorder_dynamicalmatrix.f90 @@ -570,7 +570,7 @@ module subroutine dynamicalmatrix(fc, p, qpoint, dynamical_matrix, mem, dynamica Dt = 0.0_r8 ! And we might need the polar dynmat select case (fc%loto%correctiontype) - case (2:3) + case (2:4) call mem%allocate(Pt, [3, 3, na, na], persistent=.false., scalable=.false., file=__FILE__, line=__LINE__) Pt = 0.0_r8 end select @@ -591,7 +591,7 @@ module subroutine dynamicalmatrix(fc, p, qpoint, dynamical_matrix, mem, dynamica select case (fc%loto%correctiontype) case (0) ! Nothing - case (3) + case (3:4) call mem%allocate(gradPt, [3, 3, na, na, 3], persistent=.false., scalable=.false., file=__FILE__, line=__LINE__) gradPt = 0.0_r8 end select @@ -651,7 +651,7 @@ module subroutine dynamicalmatrix(fc, p, qpoint, dynamical_matrix, mem, dynamica end select end do end do - case (3) + case (3:4) ! Incredibly smart correction. First the shortranged-part: do a1 = 1, fc%na do i = 1, fc%atom(a1)%n @@ -692,7 +692,7 @@ module subroutine dynamicalmatrix(fc, p, qpoint, dynamical_matrix, mem, dynamica end select ! And the final non-analytical part - if (nonanalytical) then + if (nonanalytical .and. fc%loto%correctiontype .eq. 3) then call nonanalytical_dynamical_matrix(fc, p, qdir, Gt) end if diff --git a/src/libolle/type_forceconstant_secondorder_io.f90 b/src/libolle/type_forceconstant_secondorder_io.f90 index 84dda64f..747c5fcd 100644 --- a/src/libolle/type_forceconstant_secondorder_io.f90 +++ b/src/libolle/type_forceconstant_secondorder_io.f90 @@ -21,7 +21,7 @@ module subroutine writetofile(fc, p, fn) character(len=*), intent(in) :: fn integer :: i, j, a1, a2, u - real(r8) :: f0 + real(r8) :: f0, sum_fc real(r8), dimension(3) :: v character(len=1000) :: opf @@ -34,7 +34,7 @@ module subroutine writetofile(fc, p, fn) f0 = max(f0, norm2(v)) end do end do - + sum_fc = 0.0_r8 ! Dump it u = open_file('out', trim(fn)) ! Print the necessary stuff @@ -55,9 +55,13 @@ module subroutine writetofile(fc, p, fn) do j = 1, 3 v = fc%atom(a1)%pair(i)%m(j, :)*lo_forceconstant_2nd_HartreeBohr_to_eVA write (u, *) v + if (i .gt. 1) then + sum_fc = sum_fc + ( abs(v(1)) + abs(v(2)) + abs(v(3)) ) + end if end do end do end do + write(*,*) ('Here is the sum of IFCS: '),sum_fc ! And all the Born-charge stuff, if necessary if (fc%polar .eqv. .false.) then write (u, *) '0 # This contains no information about Born charges or dielectric tensors' diff --git a/src/libolle/type_forceconstant_secondorder_loto.f90 b/src/libolle/type_forceconstant_secondorder_loto.f90 index 13c2bb03..ec2e32d8 100644 --- a/src/libolle/type_forceconstant_secondorder_loto.f90 +++ b/src/libolle/type_forceconstant_secondorder_loto.f90 @@ -32,18 +32,25 @@ module subroutine set_ewald_and_enforce_borncharge_hermiticity(fc, p, mem, verbo call lo_stop_gracefully(['This polar correction type is deprecated'], lo_exitcode_param, __FILE__, __LINE__) case (3) ! also fine + case(4) + !2D polar stuff + write(*,*) ('Using the 2D model for polar forces') case default ! This should never happen call lo_stop_gracefully(['Undefined polar correction type'], lo_exitcode_param, __FILE__, __LINE__) end select setewald: block - ! set the Ewald parameters + select case (fc%loto%correctiontype) + case(3) if (present(fixlambda)) then call fc%ew%set(p, fc%loto%eps, 3, ewaldtol, verbosity, forced_lambda=fixlambda) else call fc%ew%set(p, fc%loto%eps, 2, ewaldtol, verbosity) end if + case(4) + call fc%ew%set_2D(p, fc%loto%eps, -1, ewaldtol, verbosity) + end select ! If we are to optimize, then do that. call fc%ew%force_borncharges_Hermitian(fc%loto%x_Z, fc%loto%coeff_Z, fc%loto%eps, p, verbosity) @@ -76,6 +83,9 @@ module subroutine set_ewald_and_enforce_borncharge_hermiticity(fc, p, mem, verbo select case (fc%loto%correctiontype) case (3) call fc%ew%longrange_dynamical_matrix(p, [0.0_r8, 0.0_r8, 0.0_r8], fc%loto%born_effective_charges, fc%loto%born_onsite_correction, fc%loto%eps, Dc, reconly=.true.) + case (4) + write(*,*) ('2D polar forces to fix the onsite correction') + call fc%ew%longrange_dynamical_matrix_2D(p, [0.0_r8, 0.0_r8, 0.0_r8], fc%loto%born_effective_charges, fc%loto%born_onsite_correction, fc%loto%eps, Dc, reconly=.true.) case default call lo_stop_gracefully(['Undefined polar correction type'], lo_exitcode_param, __FILE__, __LINE__) end select @@ -111,18 +121,37 @@ module subroutine longrange_dynamical_matrix(fc, D, p, q, Dx, Dy, Dz) complex(r8), dimension(:, :, :, :), intent(out), optional :: Dx, Dy, Dz ! I just send this along! - if (fc%loto%correctiontype .ne. 3) then - call lo_stop_gracefully(['Need to use polar correction type 3.'], lo_exitcode_param, __FILE__, __LINE__) - end if - if (present(Dx)) then - call fc%ew%longrange_dynamical_matrix(p, q, & + !if (fc%loto%correctiontype .ne. 3) then + ! call lo_stop_gracefully(['Need to use polar correction type 3.'], lo_exitcode_param, __FILE__, __LINE__) + !end if + + if (fc%loto%correctiontype .eq. 3) then + if (present(Dx)) then + call fc%ew%longrange_dynamical_matrix(p, q, & fc%loto%born_effective_charges, fc%loto%born_onsite_correction, fc%loto%eps, & D, Dx, Dy, Dz, reconly=.true.) - else - call fc%ew%longrange_dynamical_matrix(p, q, & + else + call fc%ew%longrange_dynamical_matrix(p, q, & + fc%loto%born_effective_charges, fc%loto%born_onsite_correction, fc%loto%eps, & + D, reconly=.true.) + end if + else if (fc%loto%correctiontype .eq. 4) then + if (present(Dx)) then + call fc%ew%longrange_dynamical_matrix_2D(p, q, & + fc%loto%born_effective_charges, fc%loto%born_onsite_correction, fc%loto%eps, & + D, Dx, Dy, Dz, reconly=.true.) + else + call fc%ew%longrange_dynamical_matrix_2D(p, q, & fc%loto%born_effective_charges, fc%loto%born_onsite_correction, fc%loto%eps, & D, reconly=.true.) + end if + else + call lo_stop_gracefully(['Need to use a valid polar correction type (3/4)'], lo_exitcode_param, __FILE__, __LINE__) end if + + + + end subroutine !> Non-analytical contribution at Gamma @@ -179,12 +208,19 @@ module subroutine supercell_longrange_dynamical_matrix_at_gamma(fc, ss, dynmat, if (maxval(ss%info%index_in_unitcell) .ne. fc%na) then call lo_stop_gracefully(['Mismatch between forceconstant and cell.'], lo_exitcode_param, __FILE__, __LINE__) end if - if (fc%loto%correctiontype .ne. 3) then - call lo_stop_gracefully(['Need to use polar correction type 3.'], lo_exitcode_param, __FILE__, __LINE__) + if (fc%loto%correctiontype .eq. 3) then + ! Again, just send it along for now. Will fix at some point, but I'm too lazy. + call fc%ew%supercell_longrange_forceconstant(fc%loto%born_effective_charges, fc%loto%eps, ss, dynmat, thres) end if - ! Again, just send it along for now. Will fix at some point, but I'm too lazy. - call fc%ew%supercell_longrange_forceconstant(fc%loto%born_effective_charges, fc%loto%eps, ss, dynmat, thres) + if (fc%loto%correctiontype .eq. 4) then + ! AA: call the 2D LR module! + write(*,*) ('Calling the 2D LR IFCS module at Gamma: ') + call fc%ew%supercell_longrange_forceconstant_2D(fc%loto%born_effective_charges, fc%loto%eps, ss, dynmat, thres) + end if + + end subroutine + end submodule