Rename module_hamilt_general to source_hamilt

Author: Critsium-xy

docs/CONTRIBUTING.md

@@ -59,7 +59,7 @@ For those who are interested in the source code, the following figure shows the
 |   |-- potentials              The module for calculating the potentials, including Hartree, exchange-correlation, local pseudopotential, etc.
 |-- source_esolver              The module defining task-specific driver of corresponding workflow for evaluating energies, forces, etc., including lj, dp, ks, sdft, ofdft, etc.
 |   |                           TDDFT, Orbital-free DFT, etc.
-|-- module_hamilt_general       The module for defining general Hamiltonian that can be used both in PW and LCAO calculations.
+|-- source_hamilt       The module for defining general Hamiltonian that can be used both in PW and LCAO calculations.
 |   |-- module_ewald            The module for calculating the Ewald summation.
 |   |-- module_surchem          The module for calculating the surface charge correction.
 |   |-- module_vdw              The module for calculating the van der Waals correction.

docs/advanced/input_files/input-main.md

@@ -1048,7 +1048,7 @@ calculations.
 
 - **Type**: String
 - **Description**: In our package, the XC functional can either be set explicitly using the `dft_functional` keyword in `INPUT` file. If `dft_functional` is not specified, ABACUS will use the xc functional indicated in the pseudopotential file.
-  On the other hand, if dft_functional is specified, it will overwrite the functional from pseudopotentials and performs calculation with whichever functional the user prefers. We further offer two ways of supplying exchange-correlation functional. The first is using 'short-hand' names such as 'LDA', 'PBE', 'SCAN'. A complete list of 'short-hand' expressions can be found in [the source code](../../../source/module_hamilt_general/module_xc/xc_functional.cpp). The other way is only available when ***compiling with LIBXC***, and it allows for supplying exchange-correlation functionals as combinations of LIBXC keywords for functional components, joined by a plus sign, for example, dft_functional='LDA_X_1D_EXPONENTIAL+LDA_C_1D_CSC'. The list of LIBXC keywords can be found on its [website](https://libxc.gitlab.io/functionals/). In this way, **we support all the LDA,GGA and mGGA functionals provided by LIBXC**.
+  On the other hand, if dft_functional is specified, it will overwrite the functional from pseudopotentials and performs calculation with whichever functional the user prefers. We further offer two ways of supplying exchange-correlation functional. The first is using 'short-hand' names such as 'LDA', 'PBE', 'SCAN'. A complete list of 'short-hand' expressions can be found in [the source code](../../../source/source_hamilt/module_xc/xc_functional.cpp). The other way is only available when ***compiling with LIBXC***, and it allows for supplying exchange-correlation functionals as combinations of LIBXC keywords for functional components, joined by a plus sign, for example, dft_functional='LDA_X_1D_EXPONENTIAL+LDA_C_1D_CSC'. The list of LIBXC keywords can be found on its [website](https://libxc.gitlab.io/functionals/). In this way, **we support all the LDA,GGA and mGGA functionals provided by LIBXC**.
 
   Furthermore, the old INPUT parameter exx_hybrid_type for hybrid functionals has been absorbed into dft_functional. Options are `hf` (pure Hartree-Fock), `pbe0`(PBE0), `hse` (Note: in order to use HSE functional, LIBXC is required). Note also that HSE has been tested while PBE0 has NOT been fully tested yet, and the maximum CPU cores for running exx in parallel is $N(N+1)/2$, with N being the number of atoms.
 
@@ -3474,7 +3474,7 @@ These variables are used to control vdW-corrected related parameters.
 
 - **Type**: String
 - **Availability**: `vdw_method` is set to `d2`
-- **Description**: Specifies the name of the file containing $C_6$ parameters for each element when using the D2 method. If not set, ABACUS uses the default $C_6$ parameters (Jnm6/mol) stored in the [program](https://github.com/deepmodeling/abacus-develop/blob/develop/source/module_hamilt_general/module_vdw/vdwd2_parameters.cpp). To manually set the $C_6$ parameters, provide a file containing the parameters. An example is given by:
+- **Description**: Specifies the name of the file containing $C_6$ parameters for each element when using the D2 method. If not set, ABACUS uses the default $C_6$ parameters (Jnm6/mol) stored in the [program](https://github.com/deepmodeling/abacus-develop/blob/develop/source/source_hamilt/module_vdw/vdwd2_parameters.cpp). To manually set the $C_6$ parameters, provide a file containing the parameters. An example is given by:
 
   ```text
   H  0.1
@@ -3497,7 +3497,7 @@ These variables are used to control vdW-corrected related parameters.
 
 - **Type**: String
 - **Availability**: `vdw_method` is set to `d2`
-- **Description**: Specifies the name of the file containing $R_0$ parameters for each element when using the D2 method. If not set, ABACUS uses the default $R_0$ parameters (Angstrom) stored in the [program](https://github.com/deepmodeling/abacus-develop/blob/develop/source/module_hamilt_general/module_vdw/vdwd2_parameters.cpp). To manually set the $R_0$ parameters, provide a file containing the parameters. An example is given by:
+- **Description**: Specifies the name of the file containing $R_0$ parameters for each element when using the D2 method. If not set, ABACUS uses the default $R_0$ parameters (Angstrom) stored in the [program](https://github.com/deepmodeling/abacus-develop/blob/develop/source/source_hamilt/module_vdw/vdwd2_parameters.cpp). To manually set the $R_0$ parameters, provide a file containing the parameters. An example is given by:
 
   ```text
   Li 1.0

docs/advanced/scf/construct_H.md

@@ -4,7 +4,7 @@
 
 In our package, the XC functional can be set explicitly using the `dft_functional` keyword in `INPUT` file. If `dft_functional` is not specified, ABACUS will use the xc functional indicated in the pseudopotential file. 
 
-Several common functionals are implemented in ABACUS, such as PZ and PBE. Users can check out this [file](../../../source/module_hamilt_general/module_xc/xc_funcs.h) for a complete list of functionals implemented in ABACUS. Furthermore, if ABACUS is compiled with LIBXC, we also support all the LDA, GGA and meta-GGA functionals provided therein.
+Several common functionals are implemented in ABACUS, such as PZ and PBE. Users can check out this [file](../../../source/source_hamilt/module_xc/xc_funcs.h) for a complete list of functionals implemented in ABACUS. Furthermore, if ABACUS is compiled with LIBXC, we also support all the LDA, GGA and meta-GGA functionals provided therein.
 
 Here, we use a simple [example calculation](https://github.com/deepmodeling/abacus-develop/tree/develop/examples/scf/lcao_Si2) for illustration.
 
@@ -45,7 +45,7 @@ Here, we use a simple [example calculation](https://github.com/deepmodeling/abac
     dft_functional SCAN
     ```
     
-    Note that in the case of PBE and SCAN, we are using 'short-hand' names to represent the entire functional, which is made up of individual exchange and correlation components. A complete list of 'short-hand' expressions supported by ABACUS can be found in [source code](../../../source/module_hamilt_general/module_xc/xc_functional.cpp).
+    Note that in the case of PBE and SCAN, we are using 'short-hand' names to represent the entire functional, which is made up of individual exchange and correlation components. A complete list of 'short-hand' expressions supported by ABACUS can be found in [source code](../../../source/source_hamilt/module_xc/xc_functional.cpp).
 
     Apart from the 'short-hand' names, ABACUS also allow supplying exchange-correlation functionals as combinations of LIBXC keywords for functional components, joined by plus sign, for example, setting:
 

source/CMakeLists.txt

@@ -2,7 +2,7 @@ add_subdirectory(source_base)
 add_subdirectory(source_cell)
 add_subdirectory(source_psi)
 add_subdirectory(source_estate)
-add_subdirectory(module_hamilt_general)
+add_subdirectory(source_hamilt)
 add_subdirectory(source_pw)
 add_subdirectory(module_hamilt_lcao)
 add_subdirectory(source_hsolver)
@@ -53,7 +53,7 @@ list(APPEND device_srcs
   source_pw/hamilt_pwdft/kernels/wf_op.cpp
   source_pw/hamilt_pwdft/kernels/vnl_op.cpp
   source_base/kernels/math_ylm_op.cpp
-  module_hamilt_general/module_xc/kernels/xc_functional_op.cpp
+  source_hamilt/module_xc/kernels/xc_functional_op.cpp
 )
 
 if(USE_CUDA)
@@ -79,7 +79,7 @@ if(USE_CUDA)
     source_base/kernels/cuda/math_ylm_op.cu
     source_base/kernels/cuda/math_kernel_op.cu
     source_base/kernels/cuda/math_kernel_op_vec.cu
-    module_hamilt_general/module_xc/kernels/cuda/xc_functional_op.cu
+    source_hamilt/module_xc/kernels/cuda/xc_functional_op.cu
   )
 endif()
 
@@ -106,7 +106,7 @@ if(USE_ROCM)
     source_base/kernels/rocm/math_kernel_op.hip.cu
     source_base/kernels/rocm/math_kernel_op_vec.hip.cu
     source_base/kernels/rocm/math_ylm_op.hip.cu
-    module_hamilt_general/module_xc/kernels/rocm/xc_functional_op.hip.cu
+    source_hamilt/module_xc/kernels/rocm/xc_functional_op.hip.cu
   )
 endif()
 

source/Makefile.Objects

@@ -41,11 +41,11 @@ VPATH=./src_global:\
 ./source_estate/module_dm:\
 ./source_psi:\
 ./source_psi/kernels:\
-./module_hamilt_general:\
-./module_hamilt_general/module_ewald:\
-./module_hamilt_general/module_surchem:\
-./module_hamilt_general/module_xc:\
-./module_hamilt_general/module_xc/kernels:\
+./source_hamilt:\
+./source_hamilt/module_ewald:\
+./source_hamilt/module_surchem:\
+./source_hamilt/module_xc:\
+./source_hamilt/module_xc/kernels:\
 ./source_pw/hamilt_pwdft:\
 ./source_pw/hamilt_ofdft:\
 ./source_pw/hamilt_stodft:\
@@ -62,7 +62,7 @@ VPATH=./src_global:\
 ./module_hamilt_lcao/hamilt_lcaodft/operator_lcao:\
 ./module_hamilt_lcao/module_gint:\
 ./module_relax:\
-./module_hamilt_general/module_vdw:\
+./source_hamilt/module_vdw:\
 ./module_io:\
 ./module_io/json_output:\
 ./src_ri:\

source/module_hamilt_lcao/hamilt_lcaodft/FORCE_STRESS.cpp

@@ -11,8 +11,8 @@
 #include "source_estate/module_pot/H_TDDFT_pw.h"       // Taoni add 2025-02-20
 #include "source_estate/module_pot/efield.h"           // liuyu add 2022-05-18
 #include "source_estate/module_pot/gatefield.h"        // liuyu add 2022-09-13
-#include "module_hamilt_general/module_surchem/surchem.h" //sunml add 2022-08-10
-#include "module_hamilt_general/module_vdw/vdw.h"
+#include "source_hamilt/module_surchem/surchem.h" //sunml add 2022-08-10
+#include "source_hamilt/module_vdw/vdw.h"
 #include "module_parameter/parameter.h"
 #ifdef __MLALGO
 #include "module_hamilt_lcao/module_deepks/LCAO_deepks.h"    //caoyu add for deepks 2021-06-03

source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.cpp

@@ -24,7 +24,7 @@
 #endif
 
 #include "source_estate/module_pot/H_TDDFT_pw.h"
-#include "module_hamilt_general/module_xc/xc_functional.h"
+#include "source_hamilt/module_xc/xc_functional.h"
 #include "module_hamilt_lcao/module_deltaspin/spin_constrain.h"
 #include "module_hamilt_lcao/module_hcontainer/hcontainer_funcs.h"
 #include "source_hsolver/hsolver_lcao.h"

source/module_hamilt_lcao/hamilt_lcaodft/hamilt_lcao.h

@@ -6,7 +6,7 @@
 #include "source_cell/module_neighbor/sltk_atom_arrange.h"
 #include "source_estate/module_dm/density_matrix.h"
 #include "source_estate/module_pot/potential_new.h"
-#include "module_hamilt_general/hamilt.h"
+#include "source_hamilt/hamilt.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp"
 #include "module_hamilt_lcao/module_gint/gint_gamma.h"
 #include "module_hamilt_lcao/module_gint/gint_k.h"

source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/op_exx_lcao.hpp

@@ -6,7 +6,7 @@
 #include "module_parameter/parameter.h"
 #include "module_ri/RI_2D_Comm.h"
 #include "source_pw/hamilt_pwdft/global.h"
-#include "module_hamilt_general/module_xc/xc_functional.h"
+#include "source_hamilt/module_xc/xc_functional.h"
 #include "module_io/restart_exx_csr.h"
 
 namespace hamilt

source/module_hamilt_lcao/hamilt_lcaodft/operator_lcao/operator_lcao.h

@@ -1,8 +1,8 @@
 #ifndef OPERATORLCAO_H
 #define OPERATORLCAO_H
 #include "source_base/vector3.h"
-#include "module_hamilt_general/matrixblock.h"
-#include "module_hamilt_general/operator.h"
+#include "source_hamilt/matrixblock.h"
+#include "source_hamilt/operator.h"
 #include "module_hamilt_lcao/module_hcontainer/hcontainer.h"
 #include "module_hamilt_lcao/hamilt_lcaodft/hs_matrix_k.hpp"