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‎docs/advanced/input_files/input-main.md‎

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@@ -215,6 +215,8 @@
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- [of\_wt\_rho0](#of_wt_rho0)
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- [of\_hold\_rho0](#of_hold_rho0)
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- [of\_lkt\_a](#of_lkt_a)
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- [of\_xwm\_rho\_ref](#of_xwm_rho_ref)
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- [of\_xwm\_kappa](#of_xwm_kappa)
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- [of\_read\_kernel](#of_read_kernel)
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- [of\_kernel\_file](#of_kernel_file)
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- [of\_full\_pw](#of_full_pw)
@@ -2277,6 +2279,7 @@ Warning: this function is not robust enough for the current version. Please try
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- **vw**: von Weizsäcker.
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- **tf+**: TF $\rm{\lambda}$ vW, the parameter $\rm{\lambda}$ can be set by `of_vw_weight`.
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- **lkt**: Luo-Karasiev-Trickey.
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- **xwm**: Xu-Wang-Ma
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Machine learning (ML) based functionals:
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- **ml**: ML-based KEDF allows for greater flexibility, enabling users to set related ML model parameters themselves. see [ML-KEDF: machine learning based kinetic energy density functional for OFDFT](#ml-kedf-machine-learning-based-kinetic-energy-density-functional-for-ofdft).
@@ -2323,14 +2326,14 @@ Warning: this function is not robust enough for the current version. Please try
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### of_tf_weight
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- **Type**: Real
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- **Availability**: OFDFT with `of_kinetic=tf, tf+, wt`
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- **Availability**: OFDFT with `of_kinetic=tf, tf+, wt, xwm`
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- **Description**: Weight of TF KEDF (kinetic energy density functional).
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- **Default**: 1.0
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### of_vw_weight
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- **Type**: Real
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- **Availability**: OFDFT with `of_kinetic=vw, tf+, wt, lkt`
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- **Availability**: OFDFT with `of_kinetic=vw, tf+, wt, lkt, xwm`
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- **Description**: Weight of vW KEDF (kinetic energy density functional).
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- **Default**: 1.0
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@@ -2372,6 +2375,20 @@ Warning: this function is not robust enough for the current version. Please try
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- **Description**: Parameter a of LKT KEDF (kinetic energy density functional).
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- **Default**: 1.3
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### of_xwm_rho_ref
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- **Type**: Real
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- **Availability**: OFDFT with `of_kinetic=xwm`
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- **Description**: Reference charge density for XWM kinetic energy functional. If set to 0, the program will use average charge density.
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- **Default**: 0.0
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### of_xwm_kappa
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- **Type**: Real
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- **Availability**: OFDFT with `of_kinetic=xwm`
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- **Description**: Parameter $\kappa$ for XWM kinetic energy functional. See PHYSICAL REVIEW B 100, 205132 (2019) for optimal values.
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- **Default**: 0.0
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### of_read_kernel
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- **Type**: Boolean

‎python/pyabacus/CMakeLists.txt‎

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@@ -79,7 +79,7 @@ set(BASE_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/base")
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add_subdirectory(${ABACUS_SOURCE_DIR}/source_base ${BASE_BINARY_DIR})
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# add parameter
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set(PARAMETER_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/parameter")
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add_subdirectory(${ABACUS_SOURCE_DIR}/module_parameter ${PARAMETER_BINARY_DIR})
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add_subdirectory(${ABACUS_SOURCE_DIR}/source_io/module_parameter ${PARAMETER_BINARY_DIR})
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# add orb
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set(ORB_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/orb")
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add_subdirectory(${ABACUS_SOURCE_DIR}/source_basis/module_ao ${ORB_BINARY_DIR})

‎python/pyabacus/CONTRIBUTING.md‎

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@@ -144,7 +144,7 @@ set(BASE_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/base")
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add_subdirectory(${ABACUS_SOURCE_DIR}/source_base ${BASE_BINARY_DIR})
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# Add parameter
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set(PARAMETER_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/parameter")
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add_subdirectory(${ABACUS_SOURCE_DIR}/module_parameter ${PARAMETER_BINARY_DIR})
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add_subdirectory(${ABACUS_SOURCE_DIR}/source_io/module_parameter ${PARAMETER_BINARY_DIR})
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# Add orb
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set(ORB_BINARY_DIR "${PROJECT_SOURCE_DIR}/build/orb")
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add_subdirectory(${ABACUS_SOURCE_DIR}/source_basis/module_ao ${ORB_BINARY_DIR})

‎source/CMakeLists.txt‎

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@@ -15,7 +15,7 @@ add_subdirectory(source_lcao/module_gint)
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add_subdirectory(source_io)
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add_subdirectory(source_relax)
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add_subdirectory(source_lcao/module_ri)
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add_subdirectory(module_parameter)
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add_subdirectory(source_io/module_parameter)
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add_subdirectory(module_lr)
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# add by jghan

‎source/Makefile.Objects‎

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@@ -54,12 +54,12 @@ VPATH=./src_global:\
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./source_pw/module_pwdft/module_exx_helper:\
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./source_pw/module_stodft/kernels:\
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./source_lcao/module_hcontainer:\
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./source_lcao/hamilt_lcaodft:\
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./source_lcao:\
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./source_lcao/module_rt:\
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./source_lcao/module_deepks:\
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./source_lcao/module_dftu:\
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./source_lcao/module_deltaspin:\
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./source_lcao/hamilt_lcaodft/operator_lcao:\
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./source_lcao/module_operator_lcao:\
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./source_lcao/module_gint:\
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./source_lcao/module_gint/temp_gint:\
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./source_relax:\
@@ -68,7 +68,7 @@ VPATH=./src_global:\
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./source_io/json_output:\
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./src_ri:\
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./source_lcao/module_ri:\
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./module_parameter:\
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./source_io/module_parameter:\
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./module_lr:\
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./module_lr/ao_to_mo_transformer:\
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./module_lr/dm_trans:\
@@ -345,6 +345,7 @@ OBJS_HAMILT=hamilt_pw.o\
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OBJS_HAMILT_OF=kedf_tf.o\
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kedf_vw.o\
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kedf_wt.o\
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kedf_xwm.o\
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kedf_lkt.o\
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kedf_manager.o\
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‎source/module_lr/dm_trans/dmr_complex.cpp‎

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#include "source_estate/module_dm/density_matrix.h"
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#include "source_base/timer.h"
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#include "module_parameter/parameter.h"
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#include "source_io/module_parameter/parameter.h"
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#include "source_base/libm/libm.h"
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namespace elecstate
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{

‎source/module_lr/esolver_lrtd_lcao.cpp‎

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#include "module_lr/hsolver_lrtd.hpp"
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#include "module_lr/lr_spectrum.h"
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#include <memory>
10-
#include "source_lcao/hamilt_lcaodft/hamilt_lcao.h"
10+
#include "source_lcao/hamilt_lcao.h"
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#include "source_io/read_wfc_nao.h"
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#include "source_io/cube_io.h"
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#include "source_io/print_info.h"
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#include "source_cell/module_neighbor/sltk_atom_arrange.h"
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#include "module_lr/utils/lr_util_print.h"
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#include "source_base/scalapack_connector.h"
17-
#include "module_parameter/parameter.h"
17+
#include "source_io/module_parameter/parameter.h"
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#include "module_lr/ri_benchmark/ri_benchmark.h"
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#include "module_lr/operator_casida/operator_lr_diag.h" // for precondition
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‎source/module_lr/esolver_lrtd_lcao.h‎

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#pragma once
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#include "source_esolver/esolver_fp.h"
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#include "module_parameter/input_parameter.h"
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#include "source_io/module_parameter/input_parameter.h"
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#include "source_cell/unitcell.h"
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#include "source_hamilt/hamilt.h"
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#include "source_estate/elecstate.h"

‎source/module_lr/hsolver_lrtd.hpp‎

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#pragma once
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#include "module_parameter/parameter.h"
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#include "source_io/module_parameter/parameter.h"
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#include "source_hsolver/diago_david.h"
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#include "source_hsolver/diago_dav_subspace.h"
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#include "source_hsolver/diago_cg.h"

‎source/module_lr/lr_spectrum.cpp‎

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#include "lr_spectrum.h"
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#include "module_lr/utils/lr_util.h"
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#include "module_parameter/parameter.h"
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#include "source_io/module_parameter/parameter.h"
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#include "module_lr/dm_trans/dm_trans.h"
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#include "source_base/parallel_reduce.h"
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#include "module_lr/utils/lr_util.h"

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