modify API of single site update algorithm

.gitignore

@@ -9,3 +9,5 @@ external/gqten/
 *swo
 .DS_Store
 .ycm_extra_conf.py
+.vscode/c_cpp_properties.json
+.vscode/settings.json

CMakeLists.txt

@@ -33,7 +33,9 @@ endif()
 
 option(GQMPS2_BUILD_UNITTEST "Build unittests for GraceQ/mps2." OFF)
 
-option(GQMPS2_BUILD_GQTEN_USE_EXTERNAL_HPTT_LIB "Use external hptt library when building dependency external/gqten." OFF)
+option(TEST_BUILD_USE_EXTERNAL_GQTEN "Use external gqten library when building unittests for GraceQ/mps2." OFF)
+
+option(TEST_BUILD_USE_EXTERNAL_HPTT_LIB "Use external hptt library when building unittests for GraceQ/mps2." OFF)
 
 # Compilation and linking control.
 set(CMAKE_CXX_STANDARD 14)
@@ -59,13 +61,20 @@ add_subdirectory(script)
 
 # Build unittests.
 if(GQMPS2_BUILD_UNITTEST)
-  # Build dependencies (GraceQ/tensor).
-  if(GQMPS2_BUILD_GQTEN_USE_EXTERNAL_HPTT_LIB)
-    option(GQTEN_USE_EXTERNAL_HPTT_LIB "Set related option in external/gqten" ON)
-    set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} "${CMAKE_SOURCE_DIR}/external/gqten/cmake/Modules/")
+  if(NOT TEST_BUILD_USE_EXTERNAL_GQTEN)
+    add_subdirectory(external)
+    set(GQMPS2_TENSOR_LIB_HEADER_PATH "${PROJECT_SOURCE_DIR}/external/gqten/include")
+  else()
+    find_path(GQMPS2_TENSOR_LIB_HEADER_PATH "gqten")
+  endif()
+
+  if(NOT TEST_BUILD_USE_EXTERNAL_HPTT_LIB)
+    set(hptt_INCLUDE_DIR "${PROJECT_SOURCE_DIR}/external/gqten/external/hptt/include")
+    set(hptt_LIBRARY "${CMAKE_BINARY_DIR}/external/gqten/external/hptt/libhptt.a")
+  else()
+    find_path(hptt_INCLUDE_DIR "hptt.h")
+    find_library(hptt_LIBRARY "libhptt.a")
   endif()
-  add_subdirectory(external)
-  set(GQMPS2_TENSOR_LIB_HEADER_PATH "${PROJECT_SOURCE_DIR}/external/gqten/include")
 
   enable_testing()
   find_package(GTest REQUIRED)

include/gqmps2/algorithm/lanczos_solver_impl.h

@@ -178,7 +178,7 @@ LanczosRes<TenT> LanczosSolver(
     bases[m] = gamma;
 
 #ifdef GQMPS2_TIMING_MODE
-    mat_vec_timer.Restart();
+    mat_vec_timer.ClearAndRestart();
 #endif
 
     last_mat_mul_vec_res = (*eff_ham_mul_state)(rpeff_ham, bases[m]);

include/gqmps2/algorithm/vmps/single_site_update_finite_vmps.h

@@ -0,0 +1,86 @@
+// SPDX-License-Identifier: LGPL-3.0-only
+
+/*
+* Author: Hao-Xin Wang <wanghx18@mails.tsinghua.edu.cn>
+*         Rongyang Sun <sun-rongyang@outlook.com>
+* Creation Date: 2021-7-9
+*
+* Description: GraceQ/MPS2 project. Single-site vMPS algorithm header.
+*/
+
+/**
+@file single_site_update_finite_vmps.h
+@brief Single-site update finite size vMPS.
+*/
+#ifndef GQMPS2_ALGORITHM_VMPS_SINGLE_SITE_UPDATE_FINITE_VMPS_H
+#define GQMPS2_ALGORITHM_VMPS_SINGLE_SITE_UPDATE_FINITE_VMPS_H
+
+
+#include "gqmps2/consts.h"                      // kMpsPath, kRuntimeTempPath
+#include "gqmps2/algorithm/lanczos_solver.h"    // LanczParams
+
+#include <string>     // string
+
+
+namespace gqmps2 {
+const double kSingleVMPSMaxNoise = 1.0; //maximal noise
+const double kSingleVMPSNoiseIncrease = 1.02;
+const double kSingleVMPSNoiseDecrease = 0.95;
+const double kSingleVMPSAlpha = 0.3;
+
+struct SingleVMPSSweepParams {
+  SingleVMPSSweepParams(
+      const size_t sweeps,
+      const size_t dmin, const size_t dmax, const double trunc_err,
+      const LanczosParams &lancz_params,
+      const std::vector<double> noises = std::vector<double>(1, 0.0),
+      const double max_noise = kSingleVMPSMaxNoise,
+      const double noise_increase = kSingleVMPSNoiseIncrease,
+      const double noise_decrease = kSingleVMPSNoiseDecrease,
+      const double alpha = kSingleVMPSAlpha,
+      const std::string mps_path = kMpsPath,
+      const std::string temp_path = kRuntimeTempPath
+  ) :
+      sweeps(sweeps),
+      Dmin(dmin), Dmax(dmax), trunc_err(trunc_err),
+      lancz_params(lancz_params),
+      noises(noises),
+      max_noise(max_noise),
+      noise_increase(noise_increase),
+      noise_decrease(noise_decrease),
+      alpha(alpha),
+      mps_path(mps_path),
+      temp_path(temp_path) {}
+
+  size_t sweeps;
+
+  size_t Dmin;
+  size_t Dmax;
+  double trunc_err;
+
+  LanczosParams lancz_params;
+
+
+  /// Noise magnitude each sweep
+  std::vector<double> noises;
+  double max_noise;
+  double noise_increase;
+  double noise_decrease;
+  double alpha;
+
+  // Advanced parameters
+  /// MPS directory path
+  std::string mps_path;
+
+  /// Runtime temporary files directory path
+  std::string temp_path;
+
+};
+} /* gqmps2 */
+
+
+// Implementation details
+#include "gqmps2/algorithm/vmps/single_site_update_finite_vmps_impl.h"
+
+
+#endif /* ifndef GQMPS2_ALGORITHM_VMPS_SINGLE_SITE_UPDATE_FINITE_VMPS_H */