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5.4 EnRngeXm defaults #226

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5.4 EnRngeXm defaults #226

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3c82052
EnRngeXm default set to 2 Ha in MPA input
Feb 16, 2026
9be4fe6
EnRngeXm second entry <0 in input to automatically set its value depe…
Feb 25, 2026
3c6b31b
updated EnRngeXm description in input file
Feb 26, 2026
affc0dc
cleanup
Feb 26, 2026
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2 changes: 1 addition & 1 deletion src/interface/INIT.F
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Expand Up @@ -113,7 +113,7 @@ integer function INIT(en,q,k,X,Xw,Dip,instr,lnstr,CLOSE_Gs,FINALIZE)
call W_reset(Xw(2),damping=0.001_SP)
call W_reset(Xw(3))
call W_reset(Xw(4))
call W_reset(Xw(5))
call W_reset(Xw(5),type=5)
call X_reset(X(1),type=1)
call X_reset(X(2),type=2)
call X_reset(X(3),type=3)
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3 changes: 3 additions & 0 deletions src/interface/INIT_load.F
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Expand Up @@ -848,6 +848,9 @@ subroutine Xload(X,wv)
des(2) ='Frequency sampling in the complex plane ("1l" one line, "2l" two lines)'
des(3) ='Partition along the real axis ("ho" homogeneous, "lP" linear, "qP" quadratic, "cP" cubic)'
des(4) ='Energy range'
if (X%whoami==5) then
des(4) ='Energy range; if 0.0 | -1.0 | half the maximum e-h pair included in X is used'
endif
des(5) ='Imaginary range'
des(6) ='Damping range'
des(7) ='[o/o] Coarse grid controller'
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14 changes: 13 additions & 1 deletion src/modules/mod_frequency.F
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Expand Up @@ -65,15 +65,27 @@ subroutine W_duplicate(Wi,Wo)
Wo%grid_type=Wi%grid_type
end subroutine W_duplicate
!
subroutine W_reset(W,damping)
subroutine W_reset(W,damping,type)
type(w_samp)::W
real(SP), optional, intent(in) :: damping
integer, optional, intent(in) :: type
real :: local_damping
local_damping=0.1_SP
if(present(damping)) local_damping=damping
W%n_freqs=100
W%per_memstps=100._SP
W%er=(/0._SP,10._SP/)/HA2EV
!
if (present(type)) then
select case (type)
! For MPA set default EnRngeXm to 2 Ha
case(5)
W%er=(/0._SP,2._SP/)
case default
W%er=(/0._SP,10._SP/)/HA2EV
end select
endif
!
W%ir=(/1._SP,1._SP/)!/HA2EV
W%dr=(/local_damping,local_damping/)/HA2EV
W%damp_reference=0._SP
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6 changes: 6 additions & 0 deletions src/pol_function/X_dielectric_matrix.F
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Expand Up @@ -116,6 +116,12 @@ integer function X_dielectric_matrix(Xen,Xk,q,X,Xw,Dip,SILENT_MODE,CHILD)
if (mod(Xw%n_freqs,2)>0) Xw%n_freqs=Xw%n_freqs+1
X%mpa_npoles = Xw%n_freqs/2
X_MEM_n_freqs =2*X%mpa_npoles
!
if (Xw%er(2)<=Xw%er(1)) then
Xw%er(1) = 0.0_SP
Xw%er(2) = ( maxval(Xen%E(X%ib(2),:,:)) - minval(Xen%E(X%ib(1),:,:)) ) / 2.0_SP
endif
!
X%ordering='t'
Xw%grid_type="mp"
if(Xw%dr(1)<epsilon(1._SP)) call error("Damping = 0.0 not compatible with MPA dielectric constant")
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