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mohanchenabacus_fixerErjieWu
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Formatting files in /source/source_hamilt/module_xc, try to remove GlobalC::exx_info (#7399)
* Refactor: Improve code style in xc_functional_libxc files - Add tau_xc overload with hybrid_alpha parameter - Add ElecState::set_exx overload with cal_exx and hybrid_alpha parameters - Format code: one parameter per line, align code, initialize variables, one variable per line, add braces to single-line for/if * update * Refactor XC functional files for code style compliance - Format function parameters to one per line - Initialize all variables when declared - Separate variable declarations onto individual lines - Add braces for single-line if/for statements - Improve code alignment and readability * modify * update * update * update xc * update * fix bug * change libxc.h to libxc_abacus.h * format libxc_setup.cpp * update libxc_setup.cpp * refactor: split Exx_Info struct into independent header files This is the first step of removing GlobalC::exx_info global variable. ## Changes - Split Exx_Info into 4 independent header files: - exx_info_global.h: Exx_Info_Global (core global settings) - exx_info_lip.h: Exx_Info_Lip (LIP method parameters) - exx_info_ri.h: Exx_Info_RI (RI method parameters) - exx_info_opt_abfs.h: Exx_Info_Opt_ABFs (optimized ABF parameters) - Modified exx_info.h to include the 4 new headers - Updated all references from Exx_Info::Exx_Info_* to Exx_Info_* ## Benefits 1. Reduced coupling: modules can now include only needed headers 2. Types are now independent, preparing for parameter passing 3. GlobalC::exx_info remains unchanged, fully backward compatible ## Next Steps (Phase 2-3) Phase 2: Replace references with value copies in Exx_Info_Lip/RI - Exx_Info_Lip: ccp_type& and hse_omega& -> value copies - Exx_Info_RI: coulomb_param& -> value copy - This removes dependency on Exx_Info_Global lifetime Phase 3: Remove GlobalC::exx_info global variable - Pass Exx_Info_* as parameters instead of global access - Update ~60 files that use GlobalC::exx_info - Modules: module_xc, module_ri, source_lcao, source_esolver, source_pw * update * update * fix * refactor: phase2 - replace references with value copies in Exx_Info_Lip/RI ## Changes ### 1. Modified struct definitions **`exx_info_lip.h`**: Changed references to value copies - `const Ccp_Type& ccp_type` → `Ccp_Type ccp_type` - `const double& hse_omega` → `double hse_omega = 0.11` - Removed constructor dependency on Exx_Info_Global **`exx_info_ri.h`**: Changed reference to value copy - `const std::map<...>& coulomb_param` → `std::map<...> coulomb_param` - Removed constructor dependency on Exx_Info_Global ### 2. Added sync method in exx_info.h ```cpp void sync_from_global() { info_lip.ccp_type = info_global.ccp_type; info_lip.hse_omega = info_global.hse_omega; info_ri.coulomb_param = info_global.coulomb_param; } ``` ### 3. Added sync calls | File | Location | Purpose | |------|----------|----------| | `input_conv.cpp` | Line 520 | After EXX parameter initialization | | `esolver_lrtd_lcao.cpp` | Lines 266, 404 | After setting ccp_type | | `RPA_LRI.hpp` | Line 148 | After setting ccp_type | ## Benefits 1. **Eliminated lifetime dependency**: Exx_Info_Lip and Exx_Info_RI are now independent 2. **Safe to copy/move**: No dangling reference risks 3. **Ready for parameter passing**: Structs can be safely passed as function parameters 4. **Fully backward compatible**: GlobalC::exx_info still exists and works unchanged ## Next Steps (Phase 3) Remove GlobalC::exx_info global variable by: - Passing Exx_Info_* structs as parameters - Updating ~60 files that access GlobalC::exx_info - Modules: module_xc, module_ri, source_lcao, source_esolver, source_pw * update --------- Co-authored-by: abacus_fixer <mohanchen@pku.eud.cn> Co-authored-by: Erjie Wu <110683255+ErjieWu@users.noreply.github.com>
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58 files changed

Lines changed: 3575 additions & 2866 deletions

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‎source/Makefile.Objects‎

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@@ -502,20 +502,20 @@ OBJS_SYMMETRY=symm_other.o\
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OBJS_XC=xc_functional.o\
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xc_functional_op.o\
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xc_functional_vxc.o\
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xc_functional_gradcorr.o\
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xc_functional_wrapper_xc.o\
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xc_functional_wrapper_gcxc.o\
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xc_functional_libxc.o\
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xc_functional_libxc_tools.o\
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xc_functional_libxc_vxc.o\
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xc_functional_libxc_wrapper_xc.o\
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xc_functional_libxc_wrapper_gcxc.o\
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xc_functional_libxc_wrapper_tauxc.o\
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xc_funct_exch_lda.o\
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xc_funct_corr_lda.o\
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xc_funct_exch_gga.o\
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xc_funct_corr_gga.o\
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xc_pot.o\
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xc_grad.o\
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xc_lda_wrap.o\
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xc_gga_wrap.o\
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libxc_setup.o\
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libxc_tools.o\
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libxc_pot.o\
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libxc_lda_wrap.o\
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libxc_gga_wrap.o\
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libxc_mgga_wrap.o\
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xc_lda_exch.o\
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xc_lda_corr.o\
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xc_gga_exch.o\
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xc_gga_corr.o\
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xc_funct_hcth.o\
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exx_info.o\
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‎source/source_estate/module_pot/pot_xc.cpp‎

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#include "source_hamilt/module_xc/xc_functional.h"
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#ifdef USE_LIBXC
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#include "source_hamilt/module_xc/xc_functional_libxc.h"
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#include "source_hamilt/module_xc/libxc_abacus.h"
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#endif
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namespace elecstate

‎source/source_hamilt/module_surchem/test/CMakeLists.txt‎

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@@ -30,28 +30,28 @@ AddTest(
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TARGET MODULE_HAMILT_surchem_cal_vcav
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LIBS parameter ${math_libs} planewave device base container
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SOURCES cal_vcav_test.cpp ../cal_vcav.cpp ../surchem.cpp ../../../source_pw/module_pwdft/parallel_grid.cpp
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../../module_xc/xc_functional_gradcorr.cpp ../../module_xc/xc_functional.cpp
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../../module_xc/xc_functional_wrapper_xc.cpp ../../module_xc/xc_functional_wrapper_gcxc.cpp
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../../module_xc/xc_functional_libxc.cpp
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../../module_xc/xc_functional_libxc_vxc.cpp
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../../module_xc/xc_functional_libxc_wrapper_xc.cpp
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../../module_xc/xc_functional_libxc_wrapper_gcxc.cpp
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../../module_xc/xc_functional_libxc_wrapper_tauxc.cpp
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../../module_xc/xc_funct_corr_gga.cpp ../../module_xc/xc_funct_corr_lda.cpp ../../module_xc/xc_funct_exch_gga.cpp
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../../module_xc/xc_funct_exch_lda.cpp ../../module_xc/xc_funct_hcth.cpp
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../../module_xc/xc_grad.cpp ../../module_xc/xc_functional.cpp
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../../module_xc/xc_lda_wrap.cpp ../../module_xc/xc_gga_wrap.cpp
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../../module_xc/libxc_setup.cpp
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../../module_xc/libxc_pot.cpp
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../../module_xc/libxc_lda_wrap.cpp
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../../module_xc/libxc_gga_wrap.cpp
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../../module_xc/libxc_mgga_wrap.cpp
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../../module_xc/xc_gga_corr.cpp ../../module_xc/xc_lda_corr.cpp ../../module_xc/xc_gga_exch.cpp
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../../module_xc/xc_lda_exch.cpp ../../module_xc/xc_hcth.cpp
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)
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AddTest(
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TARGET MODULE_HAMILT_surchem_cal_vel
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LIBS parameter ${math_libs} planewave device base container
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SOURCES cal_vel_test.cpp ../cal_vel.cpp ../surchem.cpp ../cal_epsilon.cpp ../minimize_cg.cpp ../../../source_pw/module_pwdft/parallel_grid.cpp
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../../module_xc/xc_functional_gradcorr.cpp ../../module_xc/xc_functional.cpp
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../../module_xc/xc_functional_wrapper_xc.cpp ../../module_xc/xc_functional_wrapper_gcxc.cpp
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../../module_xc/xc_functional_libxc.cpp
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../../module_xc/xc_functional_libxc_vxc.cpp
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../../module_xc/xc_functional_libxc_wrapper_xc.cpp
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../../module_xc/xc_functional_libxc_wrapper_gcxc.cpp
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../../module_xc/xc_functional_libxc_wrapper_tauxc.cpp
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../../module_xc/xc_funct_corr_gga.cpp ../../module_xc/xc_funct_corr_lda.cpp ../../module_xc/xc_funct_exch_gga.cpp
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../../module_xc/xc_funct_exch_lda.cpp ../../module_xc/xc_funct_hcth.cpp
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../../module_xc/xc_grad.cpp ../../module_xc/xc_functional.cpp
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../../module_xc/xc_lda_wrap.cpp ../../module_xc/xc_gga_wrap.cpp
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../../module_xc/libxc_setup.cpp
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../../module_xc/libxc_pot.cpp
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../../module_xc/libxc_lda_wrap.cpp
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../../module_xc/libxc_gga_wrap.cpp
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../../module_xc/libxc_mgga_wrap.cpp
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../../module_xc/xc_gga_corr.cpp ../../module_xc/xc_lda_corr.cpp ../../module_xc/xc_gga_exch.cpp
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../../module_xc/xc_lda_exch.cpp ../../module_xc/xc_hcth.cpp
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)

‎source/source_hamilt/module_xc/CMakeLists.txt‎

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xc_
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OBJECT
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xc_functional.cpp
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xc_functional_vxc.cpp
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xc_functional_gradcorr.cpp
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xc_functional_wrapper_xc.cpp
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xc_functional_wrapper_gcxc.cpp
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xc_funct_exch_lda.cpp
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xc_funct_corr_lda.cpp
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xc_funct_exch_gga.cpp
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xc_funct_corr_gga.cpp
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xc_funct_hcth.cpp
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xc_functional_libxc.cpp
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xc_functional_libxc_tools.cpp
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xc_functional_libxc_vxc.cpp
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xc_functional_libxc_wrapper_xc.cpp
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xc_functional_libxc_wrapper_gcxc.cpp
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xc_functional_libxc_wrapper_tauxc.cpp
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xc_pot.cpp
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xc_grad.cpp
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xc_lda_wrap.cpp
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xc_gga_wrap.cpp
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xc_lda_exch.cpp
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xc_lda_corr.cpp
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xc_gga_exch.cpp
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xc_gga_corr.cpp
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xc_hcth.cpp
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libxc_setup.cpp
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libxc_tools.cpp
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libxc_pot.cpp
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libxc_lda_wrap.cpp
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libxc_gga_wrap.cpp
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libxc_mgga_wrap.cpp
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exx_info.cpp
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)
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‎source/source_hamilt/module_xc/exx_info.h‎

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#ifndef EXX_INFO_H
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#define EXX_INFO_H
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#include "source_lcao/module_ri/conv_coulomb_pot_k.h"
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#include <vector>
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#include <map>
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#include <string>
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#include "exx_info_global.h"
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#include "exx_info_lip.h"
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#include "exx_info_ri.h"
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#include "exx_info_opt_abfs.h"
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struct Exx_Info
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{
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struct Exx_Info_Global
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{
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bool cal_exx = false;
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std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> coulomb_param;
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// Fock:
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// "alpha": "0"
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// "singularity_correction": "limits" / "spencer" / "revised_spencer" / "massidda" / "carrier"
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// "lambda": "0.3"
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// "Rcut"
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// Erfc:
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// "alpha": "0"
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// "omega": "0.11"
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// "singularity_correction": "limits" / "spencer" / "revised_spencer"
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// "Rcut"
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Conv_Coulomb_Pot_K::Ccp_Type ccp_type;
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double hybrid_alpha = 0.25;
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double hse_omega = 0.11;
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double mixing_beta_for_loop1 = 1.0;
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bool separate_loop = true;
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size_t hybrid_step = 1;
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};
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Exx_Info_Global info_global;
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struct Exx_Info_Lip
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{
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const Conv_Coulomb_Pot_K::Ccp_Type& ccp_type;
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const double& hse_omega;
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double lambda = 0.3;
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Exx_Info_Lip(const Exx_Info::Exx_Info_Global& info_global)
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:ccp_type(info_global.ccp_type),
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hse_omega(info_global.hse_omega) {}
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};
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Exx_Info_Lip info_lip;
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struct Exx_Info_RI
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{
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const std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string,std::string>>> &coulomb_param;
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bool real_number = false;
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bool coul_moment = false;
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bool rotate_abfs = false;
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double pca_threshold = 0;
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std::vector<std::string> files_abfs;
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std::vector<std::string> files_shrink_abfs;
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double C_threshold = 0;
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double V_threshold = 0;
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double dm_threshold = 0;
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double C_grad_threshold = 0;
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double V_grad_threshold = 0;
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double C_grad_R_threshold = 0;
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double V_grad_R_threshold = 0;
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double ccp_rmesh_times = 10;
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bool exx_symmetry_realspace = true;
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double kmesh_times = 4;
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double Cs_inv_thr = -1;
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double shrink_abfs_pca_thr = -1;
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double shrink_LU_inv_thr = 1e-6;
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double multip_moments_threshold = 1e-10;
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double exx_cs_inv_thr = -1;
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int abfs_Lmax = 0; // tmp
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Exx_Info_RI(const Exx_Info::Exx_Info_Global& info_global)
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: coulomb_param(info_global.coulomb_param)
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{
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}
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};
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Exx_Info_RI info_ri;
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struct Exx_Info_Opt_ABFs
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{
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int abfs_Lmax = 0;
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double ecut_exx = 60;
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double tolerence = 1E-12;
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std::vector<std::string> files_jles;
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double pca_threshold = 0;
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std::vector<std::string> files_abfs;
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double kmesh_times = 4;
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};
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Exx_Info_Opt_ABFs info_opt_abfs;
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Exx_Info() : info_lip(this->info_global), info_ri(this->info_global)
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void sync_from_global()
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{
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info_lip.ccp_type = info_global.ccp_type;
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info_lip.hse_omega = info_global.hse_omega;
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info_ri.coulomb_param = info_global.coulomb_param;
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}
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};
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extern Exx_Info exx_info;
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}
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#endif
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#endif

‎source/source_hamilt/module_xc/exx_info_global.h‎

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#ifndef EXX_INFO_GLOBAL_H
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#define EXX_INFO_GLOBAL_H
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#include "source_lcao/module_ri/conv_coulomb_pot_k.h"
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#include <vector>
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#include <map>
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#include <string>
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#include <cstddef>
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struct Exx_Info_Global
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{
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bool cal_exx = false;
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std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string, std::string>>> coulomb_param;
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// Fock:
18+
// "alpha": "0"
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// "singularity_correction": "limits" / "spencer" / "revised_spencer" / "massidda" / "carrier"
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// "lambda": "0.3"
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// "Rcut"
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// Erfc:
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// "alpha": "0"
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// "omega": "0.11"
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// "singularity_correction": "limits" / "spencer" / "revised_spencer"
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// "Rcut"
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Conv_Coulomb_Pot_K::Ccp_Type ccp_type;
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double hybrid_alpha = 0.25;
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double hse_omega = 0.11;
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double mixing_beta_for_loop1 = 1.0;
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bool separate_loop = true;
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size_t hybrid_step = 1;
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};
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#endif

‎source/source_hamilt/module_xc/exx_info_lip.h‎

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#ifndef EXX_INFO_LIP_H
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#define EXX_INFO_LIP_H
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#include "source_lcao/module_ri/conv_coulomb_pot_k.h"
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struct Exx_Info_Lip
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{
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Conv_Coulomb_Pot_K::Ccp_Type ccp_type;
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double hse_omega = 0.11;
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double lambda = 0.3;
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};
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#endif

‎source/source_hamilt/module_xc/exx_info_opt_abfs.h‎

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#ifndef EXX_INFO_OPT_ABFS_H
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#define EXX_INFO_OPT_ABFS_H
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#include <vector>
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#include <string>
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struct Exx_Info_Opt_ABFs
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{
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int abfs_Lmax = 0;
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double ecut_exx = 60;
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double tolerence = 1E-12;
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std::vector<std::string> files_jles;
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double pca_threshold = 0;
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std::vector<std::string> files_abfs;
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double kmesh_times = 4;
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};
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#endif

‎source/source_hamilt/module_xc/exx_info_ri.h‎

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#ifndef EXX_INFO_RI_H
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#define EXX_INFO_RI_H
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#include "source_lcao/module_ri/conv_coulomb_pot_k.h"
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#include <vector>
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#include <string>
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#include <map>
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struct Exx_Info_RI
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{
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std::map<Conv_Coulomb_Pot_K::Coulomb_Type, std::vector<std::map<std::string, std::string>>> coulomb_param;
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bool real_number = false;
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bool coul_moment = false;
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bool rotate_abfs = false;
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double pca_threshold = 0;
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std::vector<std::string> files_abfs;
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std::vector<std::string> files_shrink_abfs;
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double C_threshold = 0;
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double V_threshold = 0;
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double dm_threshold = 0;
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double C_grad_threshold = 0;
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double V_grad_threshold = 0;
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double C_grad_R_threshold = 0;
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double V_grad_R_threshold = 0;
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double ccp_rmesh_times = 10;
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bool exx_symmetry_realspace = true;
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double kmesh_times = 4;
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double Cs_inv_thr = -1;
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double shrink_abfs_pca_thr = -1;
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double shrink_LU_inv_thr = 1e-6;
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double multip_moments_threshold = 1e-10;
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double exx_cs_inv_thr = -1;
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int abfs_Lmax = 0;
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};
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#endif

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