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[Refactor] Rename module_elecstate and module_psi and module_hamilt_pw (#6334)
* Rename module_elecstate to source_estate * Rename module_psi to source_psi * Rename module_hamilt_pw to source_pw * Rename module_hamilt_general to source_hamilt
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‎.github/workflows/test.yml

Lines changed: 3 additions & 3 deletions
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@@ -91,12 +91,12 @@ jobs:
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_MD"
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- name: Module_Psi Unittests
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- name: source_psi Unittests
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env:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
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cmake --build build --target test ARGS="-V --timeout 1700 -R MODULE_PSI"
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cmake --build build --target test ARGS="-V --timeout 1700 -R source_psi"
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- name: Module_RI Unittests
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env:
@@ -180,4 +180,4 @@ jobs:
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GTEST_COLOR: 'yes'
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OMP_NUM_THREADS: '2'
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run: |
183-
cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|MODULE_PSI|MODULE_RI'"
183+
cmake --build build --target test ARGS="-V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_LJ_DP|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|source_psi|MODULE_RI'"

‎docs/CONTRIBUTING.md

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -54,12 +54,12 @@ For those who are interested in the source code, the following figure shows the
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| |-- module_neighbor The module for finding the neighbors of each atom in the unit cell.
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| |-- module_paw The module for performing PAW calculations.
5656
| |-- module_symmetry The module for finding the symmetry operations of the unit cell.
57-
|-- module_elecstate The module for defining the electronic state and its operations.
57+
|-- source_estate The module for defining the electronic state and its operations.
5858
| |-- module_charge The module for calculating the charge density, charge mixing
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| |-- potentials The module for calculating the potentials, including Hartree, exchange-correlation, local pseudopotential, etc.
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|-- source_esolver The module defining task-specific driver of corresponding workflow for evaluating energies, forces, etc., including lj, dp, ks, sdft, ofdft, etc.
6161
| | TDDFT, Orbital-free DFT, etc.
62-
|-- module_hamilt_general The module for defining general Hamiltonian that can be used both in PW and LCAO calculations.
62+
|-- source_hamilt The module for defining general Hamiltonian that can be used both in PW and LCAO calculations.
6363
| |-- module_ewald The module for calculating the Ewald summation.
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| |-- module_surchem The module for calculating the surface charge correction.
6565
| |-- module_vdw The module for calculating the van der Waals correction.
@@ -72,7 +72,7 @@ For those who are interested in the source code, the following figure shows the
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| |-- module_gint The module for performing grid integral in LCAO calculations.
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| |-- module_hcontainer The module for storing the Hamiltonian matrix in LCAO calculations.
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| `-- module_tddft The module for defining the Hamiltonian in TDDFT calculations.
75-
|-- module_hamilt_pw The module for defining the Hamiltonian in PW calculations.
75+
|-- source_pw The module for defining the Hamiltonian in PW calculations.
7676
| |-- hamilt_ofdft The module for defining the Hamiltonian in OFDFT calculations.
7777
| |-- hamilt_pwdft The module for defining the Hamiltonian in PW-DFT calculations.
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| | |-- operator_pw The module for defining the operators in PW-DFT calculations.
@@ -81,7 +81,7 @@ For those who are interested in the source code, the following figure shows the
8181
| | calculations, and scalapack and genelpa in LCAO calculations.
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|-- module_io The module for reading of INPUT files and output properties including band structure, density of states, charge density, etc.
8383
|-- module_md The module for performing molecular dynamics.
84-
|-- module_psi The module for defining the wave function and its operations.
84+
|-- source_psi The module for defining the wave function and its operations.
8585
|-- module_relax The module for performing structural optimization.
8686
| |-- relax_new The module for performing structural optimization with new algorithm, optimized for cell and ion simultaneously.
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| `-- relax_old The module for performing structural optimization with old algorithm, optimized for cell and ion separately.

‎docs/advanced/input_files/input-main.md

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@@ -1048,7 +1048,7 @@ calculations.
10481048

10491049
- **Type**: String
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- **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.
1051-
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**.
1051+
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**.
10521052

10531053
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.
10541054

@@ -3474,7 +3474,7 @@ These variables are used to control vdW-corrected related parameters.
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- **Type**: String
34763476
- **Availability**: `vdw_method` is set to `d2`
3477-
- **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:
3477+
- **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:
34783478

34793479
```text
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H 0.1
@@ -3497,7 +3497,7 @@ These variables are used to control vdW-corrected related parameters.
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34983498
- **Type**: String
34993499
- **Availability**: `vdw_method` is set to `d2`
3500-
- **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:
3500+
- **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:
35013501

35023502
```text
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Li 1.0

‎docs/advanced/scf/construct_H.md

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@@ -4,7 +4,7 @@
44

55
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.
66

7-
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.
7+
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.
88

99
Here, we use a simple [example calculation](https://github.com/deepmodeling/abacus-develop/tree/develop/examples/scf/lcao_Si2) for illustration.
1010

@@ -45,7 +45,7 @@ Here, we use a simple [example calculation](https://github.com/deepmodeling/abac
4545
dft_functional SCAN
4646
```
4747
48-
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).
48+
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).
4949
5050
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:
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‎python/pyabacus/CMakeLists.txt

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@@ -15,7 +15,7 @@ set(ABACUS_SOURCE_DIR "${PROJECT_SOURCE_DIR}/../../source")
1515
set(BASE_PATH "${ABACUS_SOURCE_DIR}/source_base")
1616
set(NAO_PATH "${ABACUS_SOURCE_DIR}/source_basis/module_nao")
1717
set(HSOLVER_PATH "${ABACUS_SOURCE_DIR}/source_hsolver")
18-
set(PSI_PATH "${ABACUS_SOURCE_DIR}/module_psi")
18+
set(PSI_PATH "${ABACUS_SOURCE_DIR}/source_psi")
1919
set(ENABLE_LCAO ON)
2020
list(APPEND CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}/../../cmake")
2121

‎python/pyabacus/CONTRIBUTING.md

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Original file line numberDiff line numberDiff line change
@@ -75,7 +75,7 @@ set(ABACUS_SOURCE_DIR "${PROJECT_SOURCE_DIR}/../../source")
7575
set(BASE_PATH "${ABACUS_SOURCE_DIR}/source_base")
7676
set(NAO_PATH "${ABACUS_SOURCE_DIR}/source_basis/module_nao")
7777
set(HSOLVER_PATH "${ABACUS_SOURCE_DIR}/source_hsolver")
78-
set(PSI_PATH "${ABACUS_SOURCE_DIR}/module_psi")
78+
set(PSI_PATH "${ABACUS_SOURCE_DIR}/source_psi")
7979
set(ENABLE_LCAO ON)
8080
list(APPEND CMAKE_MODULE_PATH "${PROJECT_SOURCE_DIR}/../../cmake")
8181
```

‎python/pyabacus/src/ModuleNAO/CMakeLists.txt

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@@ -16,7 +16,7 @@ list(APPEND _naos
1616
${ABACUS_SOURCE_DIR}/source_base/kernels/math_ylm_op.cpp
1717
${ABACUS_SOURCE_DIR}/source_base/kernels/math_kernel_op.cpp
1818
${ABACUS_SOURCE_DIR}/source_base/kernels/math_kernel_op_vec.cpp
19-
# ${ABACUS_SOURCE_DIR}/module_psi/kernels/psi_memory_op.cpp
19+
# ${ABACUS_SOURCE_DIR}/source_psi/kernels/psi_memory_op.cpp
2020
${ABACUS_SOURCE_DIR}/source_base/module_device/memory_op.cpp
2121
${ABACUS_SOURCE_DIR}/source_base/module_device/device.cpp
2222
)

‎source/CMakeLists.txt

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Original file line numberDiff line numberDiff line change
@@ -1,9 +1,9 @@
11
add_subdirectory(source_base)
22
add_subdirectory(source_cell)
3-
add_subdirectory(module_psi)
4-
add_subdirectory(module_elecstate)
5-
add_subdirectory(module_hamilt_general)
6-
add_subdirectory(module_hamilt_pw)
3+
add_subdirectory(source_psi)
4+
add_subdirectory(source_estate)
5+
add_subdirectory(source_hamilt)
6+
add_subdirectory(source_pw)
77
add_subdirectory(module_hamilt_lcao)
88
add_subdirectory(source_hsolver)
99
add_subdirectory(source_basis/module_ao)
@@ -29,84 +29,84 @@ add_library(
2929
)
3030

3131
list(APPEND device_srcs
32-
module_hamilt_pw/hamilt_pwdft/kernels/nonlocal_op.cpp
33-
module_hamilt_pw/hamilt_pwdft/kernels/veff_op.cpp
34-
module_hamilt_pw/hamilt_pwdft/kernels/ekinetic_op.cpp
35-
module_hamilt_pw/hamilt_pwdft/kernels/meta_op.cpp
36-
module_hamilt_pw/hamilt_stodft/kernels/hpsi_norm_op.cpp
32+
source_pw/hamilt_pwdft/kernels/nonlocal_op.cpp
33+
source_pw/hamilt_pwdft/kernels/veff_op.cpp
34+
source_pw/hamilt_pwdft/kernels/ekinetic_op.cpp
35+
source_pw/hamilt_pwdft/kernels/meta_op.cpp
36+
source_pw/hamilt_stodft/kernels/hpsi_norm_op.cpp
3737
source_basis/module_pw/kernels/pw_op.cpp
3838
source_hsolver/kernels/dngvd_op.cpp
3939
source_hsolver/kernels/bpcg_kernel_op.cpp
40-
module_elecstate/kernels/elecstate_op.cpp
40+
source_estate/kernels/elecstate_op.cpp
4141

42-
# module_psi/kernels/psi_memory_op.cpp
43-
# module_psi/kernels/device.cpp
42+
# source_psi/kernels/psi_memory_op.cpp
43+
# source_psi/kernels/device.cpp
4444

4545
source_base/module_device/device.cpp
4646
source_base/module_device/memory_op.cpp
4747
source_base/kernels/math_kernel_op.cpp
4848
source_base/kernels/math_kernel_op_vec.cpp
4949

50-
module_hamilt_pw/hamilt_pwdft/kernels/force_op.cpp
51-
module_hamilt_pw/hamilt_pwdft/kernels/stress_op.cpp
52-
module_hamilt_pw/hamilt_pwdft/kernels/onsite_op.cpp
53-
module_hamilt_pw/hamilt_pwdft/kernels/wf_op.cpp
54-
module_hamilt_pw/hamilt_pwdft/kernels/vnl_op.cpp
50+
source_pw/hamilt_pwdft/kernels/force_op.cpp
51+
source_pw/hamilt_pwdft/kernels/stress_op.cpp
52+
source_pw/hamilt_pwdft/kernels/onsite_op.cpp
53+
source_pw/hamilt_pwdft/kernels/wf_op.cpp
54+
source_pw/hamilt_pwdft/kernels/vnl_op.cpp
5555
source_base/kernels/math_ylm_op.cpp
56-
module_hamilt_general/module_xc/kernels/xc_functional_op.cpp
56+
source_hamilt/module_xc/kernels/xc_functional_op.cpp
5757
)
5858

5959
if(USE_CUDA)
6060
list(APPEND device_srcs
61-
module_hamilt_pw/hamilt_pwdft/kernels/cuda/nonlocal_op.cu
62-
module_hamilt_pw/hamilt_pwdft/kernels/cuda/veff_op.cu
63-
module_hamilt_pw/hamilt_pwdft/kernels/cuda/ekinetic_op.cu
64-
module_hamilt_pw/hamilt_pwdft/kernels/cuda/meta_op.cu
65-
module_hamilt_pw/hamilt_stodft/kernels/cuda/hpsi_norm_op.cu
66-
module_hamilt_pw/hamilt_pwdft/kernels/cuda/onsite_op.cu
61+
source_pw/hamilt_pwdft/kernels/cuda/nonlocal_op.cu
62+
source_pw/hamilt_pwdft/kernels/cuda/veff_op.cu
63+
source_pw/hamilt_pwdft/kernels/cuda/ekinetic_op.cu
64+
source_pw/hamilt_pwdft/kernels/cuda/meta_op.cu
65+
source_pw/hamilt_stodft/kernels/cuda/hpsi_norm_op.cu
66+
source_pw/hamilt_pwdft/kernels/cuda/onsite_op.cu
6767
source_basis/module_pw/kernels/cuda/pw_op.cu
6868
source_hsolver/kernels/cuda/dngvd_op.cu
6969
source_hsolver/kernels/cuda/bpcg_kernel_op.cu
70-
module_elecstate/kernels/cuda/elecstate_op.cu
70+
source_estate/kernels/cuda/elecstate_op.cu
7171

72-
# module_psi/kernels/cuda/memory_op.cu
72+
# source_psi/kernels/cuda/memory_op.cu
7373
source_base/module_device/cuda/memory_op.cu
7474

75-
module_hamilt_pw/hamilt_pwdft/kernels/cuda/force_op.cu
76-
module_hamilt_pw/hamilt_pwdft/kernels/cuda/stress_op.cu
77-
module_hamilt_pw/hamilt_pwdft/kernels/cuda/wf_op.cu
78-
module_hamilt_pw/hamilt_pwdft/kernels/cuda/vnl_op.cu
75+
source_pw/hamilt_pwdft/kernels/cuda/force_op.cu
76+
source_pw/hamilt_pwdft/kernels/cuda/stress_op.cu
77+
source_pw/hamilt_pwdft/kernels/cuda/wf_op.cu
78+
source_pw/hamilt_pwdft/kernels/cuda/vnl_op.cu
7979
source_base/kernels/cuda/math_ylm_op.cu
8080
source_base/kernels/cuda/math_kernel_op.cu
8181
source_base/kernels/cuda/math_kernel_op_vec.cu
82-
module_hamilt_general/module_xc/kernels/cuda/xc_functional_op.cu
82+
source_hamilt/module_xc/kernels/cuda/xc_functional_op.cu
8383
)
8484
endif()
8585

8686
if(USE_ROCM)
8787
hip_add_library(device_rocm STATIC
88-
module_hamilt_pw/hamilt_pwdft/kernels/rocm/nonlocal_op.hip.cu
89-
module_hamilt_pw/hamilt_pwdft/kernels/rocm/veff_op.hip.cu
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module_hamilt_pw/hamilt_pwdft/kernels/rocm/ekinetic_op.hip.cu
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module_hamilt_pw/hamilt_pwdft/kernels/rocm/meta_op.hip.cu
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module_hamilt_pw/hamilt_pwdft/kernels/rocm/onsite_op.hip.cu
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module_hamilt_pw/hamilt_stodft/kernels/rocm/hpsi_norm_op.hip.cu
88+
source_pw/hamilt_pwdft/kernels/rocm/nonlocal_op.hip.cu
89+
source_pw/hamilt_pwdft/kernels/rocm/veff_op.hip.cu
90+
source_pw/hamilt_pwdft/kernels/rocm/ekinetic_op.hip.cu
91+
source_pw/hamilt_pwdft/kernels/rocm/meta_op.hip.cu
92+
source_pw/hamilt_pwdft/kernels/rocm/onsite_op.hip.cu
93+
source_pw/hamilt_stodft/kernels/rocm/hpsi_norm_op.hip.cu
9494
source_basis/module_pw/kernels/rocm/pw_op.hip.cu
9595
source_hsolver/kernels/rocm/dngvd_op.hip.cu
9696
source_hsolver/kernels/rocm/bpcg_kernel_op.hip.cu
97-
module_elecstate/kernels/rocm/elecstate_op.hip.cu
97+
source_estate/kernels/rocm/elecstate_op.hip.cu
9898

99-
# module_psi/kernels/rocm/memory_op.hip.cu
99+
# source_psi/kernels/rocm/memory_op.hip.cu
100100
source_base/module_device/rocm/memory_op.hip.cu
101101

102-
module_hamilt_pw/hamilt_pwdft/kernels/rocm/force_op.hip.cu
103-
module_hamilt_pw/hamilt_pwdft/kernels/rocm/stress_op.hip.cu
104-
module_hamilt_pw/hamilt_pwdft/kernels/rocm/wf_op.hip.cu
105-
module_hamilt_pw/hamilt_pwdft/kernels/rocm/vnl_op.hip.cu
102+
source_pw/hamilt_pwdft/kernels/rocm/force_op.hip.cu
103+
source_pw/hamilt_pwdft/kernels/rocm/stress_op.hip.cu
104+
source_pw/hamilt_pwdft/kernels/rocm/wf_op.hip.cu
105+
source_pw/hamilt_pwdft/kernels/rocm/vnl_op.hip.cu
106106
source_base/kernels/rocm/math_kernel_op.hip.cu
107107
source_base/kernels/rocm/math_kernel_op_vec.hip.cu
108108
source_base/kernels/rocm/math_ylm_op.hip.cu
109-
module_hamilt_general/module_xc/kernels/rocm/xc_functional_op.hip.cu
109+
source_hamilt/module_xc/kernels/rocm/xc_functional_op.hip.cu
110110
)
111111
endif()
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‎source/Makefile

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@@ -222,8 +222,8 @@ test:
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223223
pw $(BIN_DIR)/${VERSION}-PW.x:
224224
@ if [ ! -d $(BIN_DIR) ]; then mkdir $(BIN_DIR); fi
225-
@ cd module_hamilt_pw/hamilt_pwdft; $(MAKE) CXX=${CXX} GPU=${GPU} DEBUG=$(DEBUG) FFTW_DIR=$(FFTW_DIR) OPENBLAS_LIB_DIR=$(OPENBLAS_LIB_DIR) ${PWTAG}
226-
@ cp module_hamilt_pw/hamilt_pwdft/${VERSION}-PW.x $(BIN_DIR)/${VERSION}-PW.x
225+
@ cd source_pw/hamilt_pwdft; $(MAKE) CXX=${CXX} GPU=${GPU} DEBUG=$(DEBUG) FFTW_DIR=$(FFTW_DIR) OPENBLAS_LIB_DIR=$(OPENBLAS_LIB_DIR) ${PWTAG}
226+
@ cp source_pw/hamilt_pwdft/${VERSION}-PW.x $(BIN_DIR)/${VERSION}-PW.x
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$(BIN_DIR)/${VERSION}.$(suffix) : ${FP_OBJS} ${PDIAG_OBJS} ${HEADERS}
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${CXX} ${OPTS} ${OPTS_MPI} $(FP_OBJS) ${PDIAG_OBJS} ${LIBS} -o $(BIN_DIR)/${VERSION}.$(suffix)
@@ -239,4 +239,4 @@ ${OBJ_DIR}/%.o:%.cpp
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clean:
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@ if [ -d $(OBJ_DIR) ]; then rm -rf $(OBJ_DIR); fi
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@ if [ -d $(BIN_DIR) ]; then rm -rf $(BIN_DIR); fi
242-
@ cd module_hamilt_pw/hamilt_pwdft; make clean
242+
@ cd source_pw/hamilt_pwdft; make clean

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