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| Original file line number | Diff line number | Diff line change |
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| !--------------------------------------------------------------------------------------------------! | ||
| ! CP2K: A general program to perform molecular dynamics simulations ! | ||
| ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> ! | ||
| ! ! | ||
| ! SPDX-License-Identifier: GPL-2.0-or-later ! | ||
| !--------------------------------------------------------------------------------------------------! | ||
|
|
||
| ! ************************************************************************************************** | ||
| !> \brief Interface to the DeePMD-kit or a c++ wrapper. | ||
| !> \par History | ||
| !> 07.2019 created [Yongbin Zhuang] | ||
| !> 06.2021 refactored [Yunpei Liu] | ||
| !> 10.2023 adapt to DeePMD-kit C Interface [Yunpei Liu] | ||
| !> \author Yongbin Zhuang | ||
| ! ************************************************************************************************** | ||
|
|
||
| MODULE deepmd_wrapper | ||
|
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||
| USE ISO_C_BINDING, ONLY: C_CHAR,& | ||
| C_DOUBLE,& | ||
| C_INT,& | ||
| C_LOC,& | ||
| C_NULL_CHAR,& | ||
| C_NULL_PTR,& | ||
| C_PTR | ||
| #include "./base/base_uses.f90" | ||
|
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| IMPLICIT NONE | ||
| PRIVATE | ||
| PUBLIC :: dp_deep_pot, dp_deep_pot_compute, deepmd_model_release | ||
|
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| #if(__DEEPMD) | ||
| INTERFACE | ||
| FUNCTION dp_deep_pot_c(c_model) BIND(C, name="DP_NewDeepPot") | ||
| USE ISO_C_BINDING, ONLY: C_PTR, & | ||
| C_CHAR, & | ||
| C_DOUBLE, & | ||
| C_INT, & | ||
| C_NULL_CHAR, & | ||
| C_LOC | ||
| CHARACTER(LEN=1, KIND=C_CHAR) :: c_model(*) | ||
| TYPE(C_PTR) :: dp_deep_pot_c | ||
|
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| END FUNCTION | ||
|
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| SUBROUTINE dp_deep_pot_compute_c(dp, natom, & | ||
| coord, atype, cell, & | ||
| energy, force, virial, & | ||
| atomic_energy, atomic_virial) BIND(C, name="DP_DeepPotCompute") | ||
| USE ISO_C_BINDING, ONLY: C_PTR, & | ||
| C_INT, & | ||
| C_CHAR, & | ||
| C_DOUBLE | ||
| TYPE(C_PTR), VALUE :: dp | ||
| INTEGER(C_INT), VALUE :: natom | ||
| REAL(C_DOUBLE), DIMENSION(natom, 3), INTENT(IN) :: coord | ||
| INTEGER(C_INT), DIMENSION(natom), INTENT(IN) :: atype | ||
| REAL(C_DOUBLE), DIMENSION(9), INTENT(IN) :: cell | ||
| REAL(C_DOUBLE), INTENT(OUT) :: energy | ||
| REAL(C_DOUBLE), DIMENSION(natom, 3), INTENT(OUT) :: force | ||
| REAL(C_DOUBLE), DIMENSION(9), INTENT(OUT) :: virial | ||
| REAL(C_DOUBLE), DIMENSION(natom), INTENT(OUT) :: atomic_energy | ||
| REAL(C_DOUBLE), DIMENSION(natom, 9), INTENT(OUT) :: atomic_virial | ||
|
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| END SUBROUTINE | ||
| END INTERFACE | ||
| #endif | ||
|
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| CONTAINS | ||
|
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| ! ************************************************************************************************** | ||
| !> \brief Load DP from a model file. | ||
| !> \param model Path to the model file. | ||
| !> \return Pointer to the DP model. | ||
| ! ************************************************************************************************** | ||
|
|
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| FUNCTION dp_deep_pot(model) RESULT(pot) | ||
| CHARACTER(len=*), INTENT(INOUT) :: model | ||
| TYPE(C_PTR) :: pot | ||
|
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||
| #if(__DEEPMD) | ||
| pot = dp_deep_pot_c(c_model=TRIM(model)//C_NULL_CHAR) | ||
| #else | ||
| pot = C_NULL_PTR | ||
| #endif | ||
| END FUNCTION dp_deep_pot | ||
|
|
||
| ! ************************************************************************************************** | ||
| !> \brief Compute energy, force and virial from DP. | ||
| !> \param dp Pointer to the DP model. | ||
| !> \param natom Number of atoms. | ||
| !> \param coord Coordinates of the atoms. | ||
| !> \param atype Atom types. | ||
| !> \param cell Cell vectors. | ||
| !> \param energy Potential energy. | ||
| !> \param force Forces. | ||
| !> \param virial Virial tensor. | ||
| !> \param atomic_energy Atomic energies. | ||
| !> \param atomic_virial Atomic virial tensors. | ||
| ! ************************************************************************************************** | ||
|
|
||
| SUBROUTINE dp_deep_pot_compute(dp, natom, coord, atype, cell, energy, force, virial, atomic_energy, atomic_virial) | ||
| USE, INTRINSIC :: ISO_C_BINDING | ||
| TYPE(C_PTR), VALUE :: dp | ||
| INTEGER(C_INT), VALUE :: natom | ||
| REAL(C_DOUBLE), DIMENSION(natom, 3), INTENT(IN) :: coord | ||
| INTEGER(C_INT), DIMENSION(natom), INTENT(IN) :: atype | ||
| REAL(C_DOUBLE), DIMENSION(9), INTENT(IN), OPTIONAL :: cell | ||
| REAL(C_DOUBLE), INTENT(OUT), OPTIONAL :: energy | ||
| REAL(C_DOUBLE), DIMENSION(natom, 3), INTENT(OUT), OPTIONAL :: force | ||
| REAL(C_DOUBLE), DIMENSION(9), INTENT(OUT), OPTIONAL :: virial | ||
| REAL(C_DOUBLE), DIMENSION(natom), INTENT(OUT), OPTIONAL :: atomic_energy | ||
| REAL(C_DOUBLE), DIMENSION(natom, 9), INTENT(OUT), OPTIONAL :: atomic_virial | ||
|
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| #if(__DEEPMD) | ||
| CALL dp_deep_pot_compute_c(dp, natom, coord, atype, cell, energy, force, virial, atomic_energy, atomic_virial) | ||
| #else | ||
| CPABORT("CP2K was compiled without libdeepmd_c library.") | ||
| MARK_USED(dp) | ||
| MARK_USED(natom) | ||
| MARK_USED(coord) | ||
| MARK_USED(atype) | ||
| MARK_USED(cell) | ||
| MARK_USED(energy) | ||
| MARK_USED(force) | ||
| MARK_USED(virial) | ||
| MARK_USED(atomic_energy) | ||
| MARK_USED(atomic_virial) | ||
| #endif | ||
| END SUBROUTINE | ||
|
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||
| ! ************************************************************************************************** | ||
| !> \brief Releases a deepmd model and all its ressources. | ||
| !> \param model Pointer to the DP model. | ||
| ! ************************************************************************************************** | ||
| SUBROUTINE deepmd_model_release(model) | ||
| USE ISO_C_BINDING, ONLY: C_PTR, & | ||
| C_NULL_PTR | ||
| TYPE(C_PTR), INTENT(INOUT) :: model | ||
|
|
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| model = C_NULL_PTR | ||
| END SUBROUTINE deepmd_model_release | ||
|
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| END MODULE deepmd_wrapper |
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