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Add support for DeePMD
This commit is contained in:
Futaki Haduki
GitHub
parent
090414911f
commit
969d126fc6
23 changed files with 968 additions and 64 deletions
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@ -456,6 +456,15 @@ Calls to `offload_dgemm` also accept pointers on GPU or a combination of them.
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- See <https://brehm-research.de> for more information.
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-->
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### 2y. DeePMD-kit (optional, wider range of interaction potentials)
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DeePMD-kit - Deep Potential Molecular Dyanmics. Support for DeePMD-kit can be enabled via the flag
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`-D__DEEPMD`.
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- DeePMD-kit C interface can be downloaded from
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<https://docs.deepmodeling.com/projects/deepmd/en/master/install/install-from-c-library.html>
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- For more information see <https://github.com/deepmodeling/deepmd-kit.git>.
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## 3. Compile
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### 3a. ARCH files
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BIN
data/DeePMD/W.pb
Normal file
BIN
data/DeePMD/W.pb
Normal file
Binary file not shown.
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@ -113,6 +113,7 @@ list(
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ct_methods.F
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ct_types.F
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debug_os_integrals.F
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deepmd_wrapper.F
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dft_plus_u.F
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dgemm_counter_types.F
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distribution_2d_types.F
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@ -310,6 +311,7 @@ list(
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lri_optimize_ri_basis_types.F
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ls_matrix_exp.F
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manybody_eam.F
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manybody_deepmd.F
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manybody_gal21.F
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manybody_gal.F
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manybody_allegro.F
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@ -90,7 +90,7 @@ MODULE bibliography
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cp2kqs2020, Behler2007, Behler2011, Schran2020a, Schran2020b, &
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Rycroft2009, Thomas2015, Brehm2018, Brehm2020, Shigeta2001, Heinecke2016, &
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Brehm2021, Bussy2021a, Bussy2021b, Ditler2021, Ditler2022, Mattiat2019, Mattiat2022, &
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Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, Graml2023, Bussy2023
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Belleflamme2023, Knizia2013, Musaelian2023, Eriksen2020, Graml2023, Bussy2023, Wang2018, Zeng2023
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CONTAINS
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@ -4904,6 +4904,86 @@ CONTAINS
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"ER"), &
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DOI="10.48550/arXiv.2306.16066")
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CALL add_reference(key=Wang2018, ISI_record=s2a( &
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"TY JOUR", &
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"PT J", &
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"AU Wang, Han", &
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" Zhang, Linfeng", &
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" Han, Jiequn", &
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" E, Weinan", &
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"TI DeePMD-kit: A Deep Learning Package for Many-body", &
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" Potential Energy Representation and Molecular Dynamics", &
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"SO Computer Physics Communications", &
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"JF Computer Physics Communications", &
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"JO Computer Physics Communications", &
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"SN 178-184", &
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"IS 7", &
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"PY 2018", &
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"VL 228", &
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"DI 10.1016/j.cpc.2018.03.016", &
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"ER"), &
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DOI="10.1016/j.cpc.2018.03.016")
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CALL add_reference(key=Zeng2023, ISI_record=s2a( &
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"TY JOUR", &
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"PT J", &
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"AU Zeng, Jinzhe", &
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" Zhang, Duo", &
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" Lu, Denghui", &
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" Mo, Pinghui", &
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" Li, Zeyu", &
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" Chen, Yixiao", &
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" Rynik, Marián", &
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" Huang, Li'ang", &
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" Li, Ziyao", &
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" Shi, Shaochen", &
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" Wang, Yingze", &
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" Ye, Haotian", &
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" Tuo, Ping", &
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" Yang, Jiabin", &
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" Ding, Ye", &
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" Li, Yifan", &
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" Tisi, Davide", &
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" Zeng, Qiyu", &
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" Bao, Han", &
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" Xia, Yu", &
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" Huang, Jiameng", &
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" Muraoka, Koki", &
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" Wang, Yibo", &
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" Chang, Junhan", &
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" Yuan, Fengbo", &
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" Bore, Sigbjørn Løland", &
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" Cai, Chun", &
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" Lin, Yinnian", &
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" Wang, Bo", &
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" Xu, Jiayan", &
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" Zhu, Jia-Xin", &
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" Luo, Chenxing", &
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" Zhang, Yuzhi", &
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" Goodall, Rhys E. A.", &
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" Liang, Wenshuo", &
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" Singh, Anurag Kumar", &
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" Yao, Sikai", &
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" Zhang, Jingchao", &
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" Wentzcovitch, Renata", &
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" Han, Jiequn", &
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" Liu, Jie", &
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" Jia, Weile", &
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" York, Darrin M.", &
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" E, Weinan", &
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" Car, Roberto", &
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" Zhang, Linfeng", &
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" Wang, Han", &
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"TI DeePMD-kit v2: A software package for deep potential models", &
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"SO The Journal of Chemical Physics", &
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"JF The Journal of Chemical Physics", &
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"JO The Journal of Chemical Physics", &
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"PY 2023", &
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"VL 159", &
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"DI 10.1063/5.0155600", &
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"ER"), &
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DOI="10.1063/5.0155600")
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END SUBROUTINE add_all_references
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END MODULE bibliography
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@ -137,9 +137,14 @@ CONTAINS
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flags = TRIM(flags)//" patched_cufft_70"
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#endif
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#if defined(__DEEPMD)
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flags = TRIM(flags)//" deepmd"
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#endif
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#if defined(__PW_FPGA)
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flags = TRIM(flags)//" pw_fpga"
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#endif
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#if defined(__PW_FPGA_SP)
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flags = TRIM(flags)//" pw_fpga_sp"
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#endif
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144
src/deepmd_wrapper.F
Normal file
144
src/deepmd_wrapper.F
Normal file
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@ -0,0 +1,144 @@
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!--------------------------------------------------------------------------------------------------!
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! CP2K: A general program to perform molecular dynamics simulations !
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! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
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! !
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! SPDX-License-Identifier: GPL-2.0-or-later !
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!--------------------------------------------------------------------------------------------------!
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! **************************************************************************************************
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!> \brief Interface to the DeePMD-kit or a c++ wrapper.
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!> \par History
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!> 07.2019 created [Yongbin Zhuang]
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!> 06.2021 refactored [Yunpei Liu]
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!> 10.2023 adapt to DeePMD-kit C Interface [Yunpei Liu]
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!> \author Yongbin Zhuang
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! **************************************************************************************************
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MODULE deepmd_wrapper
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USE ISO_C_BINDING, ONLY: C_CHAR,&
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C_DOUBLE,&
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C_INT,&
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C_LOC,&
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C_NULL_CHAR,&
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C_NULL_PTR,&
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C_PTR
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#include "./base/base_uses.f90"
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IMPLICIT NONE
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PRIVATE
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PUBLIC :: dp_deep_pot, dp_deep_pot_compute, deepmd_model_release
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#if(__DEEPMD)
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INTERFACE
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FUNCTION dp_deep_pot_c(c_model) BIND(C, name="DP_NewDeepPot")
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USE ISO_C_BINDING, ONLY: C_PTR, &
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C_CHAR, &
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C_DOUBLE, &
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C_INT, &
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C_NULL_CHAR, &
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C_LOC
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CHARACTER(LEN=1, KIND=C_CHAR) :: c_model(*)
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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, &
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coord, atype, cell, &
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energy, force, virial, &
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atomic_energy, atomic_virial) BIND(C, name="DP_DeepPotCompute")
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USE ISO_C_BINDING, ONLY: C_PTR, &
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C_INT, &
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C_CHAR, &
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C_DOUBLE
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TYPE(C_PTR), VALUE :: dp
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INTEGER(C_INT), VALUE :: natom
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REAL(C_DOUBLE), DIMENSION(natom, 3), INTENT(IN) :: coord
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INTEGER(C_INT), DIMENSION(natom), INTENT(IN) :: atype
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REAL(C_DOUBLE), DIMENSION(9), INTENT(IN) :: cell
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REAL(C_DOUBLE), INTENT(OUT) :: energy
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REAL(C_DOUBLE), DIMENSION(natom, 3), INTENT(OUT) :: force
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REAL(C_DOUBLE), DIMENSION(9), INTENT(OUT) :: virial
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REAL(C_DOUBLE), DIMENSION(natom), INTENT(OUT) :: atomic_energy
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REAL(C_DOUBLE), DIMENSION(natom, 9), INTENT(OUT) :: atomic_virial
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END SUBROUTINE
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END INTERFACE
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#endif
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CONTAINS
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! **************************************************************************************************
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!> \brief Load DP from a model file.
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!> \param model Path to the model file.
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!> \return Pointer to the DP model.
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! **************************************************************************************************
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FUNCTION dp_deep_pot(model) RESULT(pot)
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CHARACTER(len=*), INTENT(INOUT) :: model
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TYPE(C_PTR) :: pot
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#if(__DEEPMD)
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pot = dp_deep_pot_c(c_model=TRIM(model)//C_NULL_CHAR)
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#else
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pot = C_NULL_PTR
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#endif
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END FUNCTION dp_deep_pot
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! **************************************************************************************************
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!> \brief Compute energy, force and virial from DP.
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!> \param dp Pointer to the DP model.
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!> \param natom Number of atoms.
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!> \param coord Coordinates of the atoms.
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!> \param atype Atom types.
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!> \param cell Cell vectors.
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!> \param energy Potential energy.
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!> \param force Forces.
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!> \param virial Virial tensor.
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!> \param atomic_energy Atomic energies.
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!> \param atomic_virial Atomic virial tensors.
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! **************************************************************************************************
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SUBROUTINE dp_deep_pot_compute(dp, natom, coord, atype, cell, energy, force, virial, atomic_energy, atomic_virial)
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USE, INTRINSIC :: ISO_C_BINDING
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TYPE(C_PTR), VALUE :: dp
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INTEGER(C_INT), VALUE :: natom
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REAL(C_DOUBLE), DIMENSION(natom, 3), INTENT(IN) :: coord
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INTEGER(C_INT), DIMENSION(natom), INTENT(IN) :: atype
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REAL(C_DOUBLE), DIMENSION(9), INTENT(IN), OPTIONAL :: cell
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REAL(C_DOUBLE), INTENT(OUT), OPTIONAL :: energy
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REAL(C_DOUBLE), DIMENSION(natom, 3), INTENT(OUT), OPTIONAL :: force
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REAL(C_DOUBLE), DIMENSION(9), INTENT(OUT), OPTIONAL :: virial
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REAL(C_DOUBLE), DIMENSION(natom), INTENT(OUT), OPTIONAL :: atomic_energy
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REAL(C_DOUBLE), DIMENSION(natom, 9), INTENT(OUT), OPTIONAL :: atomic_virial
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#if(__DEEPMD)
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CALL dp_deep_pot_compute_c(dp, natom, coord, atype, cell, energy, force, virial, atomic_energy, atomic_virial)
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#else
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CPABORT("CP2K was compiled without libdeepmd_c library.")
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MARK_USED(dp)
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MARK_USED(natom)
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MARK_USED(coord)
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MARK_USED(atype)
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MARK_USED(cell)
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MARK_USED(energy)
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MARK_USED(force)
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MARK_USED(virial)
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MARK_USED(atomic_energy)
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MARK_USED(atomic_virial)
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#endif
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END SUBROUTINE
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! **************************************************************************************************
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!> \brief Releases a deepmd model and all its ressources.
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!> \param model Pointer to the DP model.
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! **************************************************************************************************
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SUBROUTINE deepmd_model_release(model)
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USE ISO_C_BINDING, ONLY: C_PTR, &
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C_NULL_PTR
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TYPE(C_PTR), INTENT(INOUT) :: model
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model = C_NULL_PTR
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END SUBROUTINE deepmd_model_release
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END MODULE deepmd_wrapper
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@ -11,9 +11,11 @@
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!> \author HAF
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! **************************************************************************************************
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MODULE fist_nonbond_env_types
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USE ISO_C_BINDING, ONLY: C_PTR
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USE atomic_kind_types, ONLY: atomic_kind_type
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USE cell_types, ONLY: cell_release,&
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cell_type
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USE deepmd_wrapper, ONLY: deepmd_model_release
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USE fist_neighbor_list_types, ONLY: fist_neighbor_deallocate,&
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fist_neighbor_type
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USE kinds, ONLY: default_string_length,&
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@ -36,7 +38,7 @@ MODULE fist_nonbond_env_types
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PUBLIC :: fist_nonbond_env_type, fist_nonbond_env_set, &
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fist_nonbond_env_get, fist_nonbond_env_create, &
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fist_nonbond_env_release, pos_type, eam_type, &
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quip_data_type, nequip_data_type, allegro_data_type
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quip_data_type, nequip_data_type, allegro_data_type, deepmd_data_type
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! **************************************************************************************************
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TYPE pos_type
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@ -68,6 +70,13 @@ MODULE fist_nonbond_env_types
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TYPE(torch_model_type) :: model
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END TYPE
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TYPE deepmd_data_type
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INTEGER, POINTER :: use_indices(:) => NULL()
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REAL(KIND=dp), POINTER :: force(:, :) => NULL()
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REAL(KIND=dp) :: virial(3, 3) = 0.0_dp
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TYPE(C_PTR) :: model
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END TYPE
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! **************************************************************************************************
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TYPE fist_nonbond_env_type
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INTEGER :: natom_types = -1
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@ -97,6 +106,7 @@ MODULE fist_nonbond_env_types
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TYPE(pos_type), DIMENSION(:), POINTER :: rcore_last_update_pbc => NULL()
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TYPE(eam_type), DIMENSION(:), POINTER :: eam_data => NULL()
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TYPE(quip_data_type), POINTER :: quip_data => NULL()
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TYPE(deepmd_data_type), POINTER :: deepmd_data => NULL()
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TYPE(nequip_data_type), POINTER :: nequip_data => NULL()
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TYPE(allegro_data_type), POINTER :: allegro_data => NULL()
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END TYPE fist_nonbond_env_type
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@ -132,6 +142,7 @@ CONTAINS
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!> \param quip_data ...
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!> \param nequip_data ...
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!> \param allegro_data ...
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!> \param deepmd_data ...
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!> \param charges ...
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!> \par History
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!> 12.2002 created [fawzi]
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@ -142,7 +153,7 @@ CONTAINS
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shift_cutoff, do_electrostatics, r_last_update, r_last_update_pbc, rshell_last_update_pbc, &
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rcore_last_update_pbc, cell_last_update, num_update, last_update, &
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counter, natom_types, long_range_correction, ij_kind_full_fac, eam_data, &
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quip_data, nequip_data, allegro_data, charges)
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quip_data, nequip_data, allegro_data, deepmd_data, charges)
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TYPE(fist_nonbond_env_type), INTENT(IN) :: fist_nonbond_env
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TYPE(pair_potential_pp_type), OPTIONAL, POINTER :: potparm14, potparm
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@ -162,6 +173,7 @@ CONTAINS
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TYPE(quip_data_type), OPTIONAL, POINTER :: quip_data
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TYPE(nequip_data_type), OPTIONAL, POINTER :: nequip_data
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TYPE(allegro_data_type), OPTIONAL, POINTER :: allegro_data
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TYPE(deepmd_data_type), OPTIONAL, POINTER :: deepmd_data
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REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: charges
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IF (PRESENT(charges)) charges => fist_nonbond_env%charges
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@ -170,6 +182,7 @@ CONTAINS
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IF (PRESENT(quip_data)) quip_data => fist_nonbond_env%quip_data
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IF (PRESENT(nequip_data)) nequip_data => fist_nonbond_env%nequip_data
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IF (PRESENT(allegro_data)) allegro_data => fist_nonbond_env%allegro_data
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IF (PRESENT(deepmd_data)) deepmd_data => fist_nonbond_env%deepmd_data
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IF (PRESENT(potparm)) potparm => fist_nonbond_env%potparm
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IF (PRESENT(rlist_cut)) rlist_cut => fist_nonbond_env%rlist_cut
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IF (PRESENT(rlist_lowsq)) rlist_lowsq => fist_nonbond_env%rlist_lowsq
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@ -228,6 +241,7 @@ CONTAINS
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!> \param quip_data ...
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!> \param nequip_data ...
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!> \param allegro_data ...
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!> \param deepmd_data ...
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!> \param charges ...
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!> \par History
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!> 12.2002 created [fawzi]
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@ -238,7 +252,7 @@ CONTAINS
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shift_cutoff, do_electrostatics, r_last_update, r_last_update_pbc, rshell_last_update_pbc, &
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rcore_last_update_pbc, cell_last_update, num_update, last_update, &
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counter, natom_types, long_range_correction, eam_data, quip_data, &
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nequip_data, allegro_data, charges)
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nequip_data, allegro_data, deepmd_data, charges)
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TYPE(fist_nonbond_env_type), INTENT(INOUT) :: fist_nonbond_env
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TYPE(pair_potential_pp_type), OPTIONAL, POINTER :: potparm14, potparm
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@ -257,6 +271,7 @@ CONTAINS
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TYPE(quip_data_type), OPTIONAL, POINTER :: quip_data
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TYPE(nequip_data_type), OPTIONAL, POINTER :: nequip_data
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TYPE(allegro_data_type), OPTIONAL, POINTER :: allegro_data
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TYPE(deepmd_data_type), OPTIONAL, POINTER :: deepmd_data
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REAL(KIND=dp), DIMENSION(:), OPTIONAL, POINTER :: charges
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IF (PRESENT(potparm14)) fist_nonbond_env%potparm14 => potparm14
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@ -264,6 +279,7 @@ CONTAINS
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IF (PRESENT(quip_data)) fist_nonbond_env%quip_data => quip_data
|
||||
IF (PRESENT(nequip_data)) fist_nonbond_env%nequip_data => nequip_data
|
||||
IF (PRESENT(allegro_data)) fist_nonbond_env%allegro_data => allegro_data
|
||||
IF (PRESENT(deepmd_data)) fist_nonbond_env%deepmd_data => deepmd_data
|
||||
IF (PRESENT(potparm)) fist_nonbond_env%potparm => potparm
|
||||
IF (PRESENT(rlist_cut)) fist_nonbond_env%rlist_cut => rlist_cut
|
||||
IF (PRESENT(charges)) fist_nonbond_env%charges => charges
|
||||
|
|
@ -337,6 +353,7 @@ CONTAINS
|
|||
NULLIFY (fist_nonbond_env%quip_data)
|
||||
NULLIFY (fist_nonbond_env%nequip_data)
|
||||
NULLIFY (fist_nonbond_env%allegro_data)
|
||||
NULLIFY (fist_nonbond_env%deepmd_data)
|
||||
NULLIFY (fist_nonbond_env%charges)
|
||||
CALL init_fist_nonbond_env(fist_nonbond_env, atomic_kind_set, potparm14, &
|
||||
potparm, do_nonbonded, do_electrostatics, verlet_skin, ewald_rcut, ei_scale14, &
|
||||
|
|
@ -542,6 +559,16 @@ CONTAINS
|
|||
CALL torch_model_release(fist_nonbond_env%allegro_data%model)
|
||||
DEALLOCATE (fist_nonbond_env%allegro_data)
|
||||
END IF
|
||||
IF (ASSOCIATED(fist_nonbond_env%deepmd_data)) THEN
|
||||
IF (ASSOCIATED(fist_nonbond_env%deepmd_data%force)) THEN
|
||||
DEALLOCATE (fist_nonbond_env%deepmd_data%force)
|
||||
END IF
|
||||
IF (ASSOCIATED(fist_nonbond_env%deepmd_data%use_indices)) THEN
|
||||
DEALLOCATE (fist_nonbond_env%deepmd_data%use_indices)
|
||||
END IF
|
||||
CALL deepmd_model_release(fist_nonbond_env%deepmd_data%model)
|
||||
DEALLOCATE (fist_nonbond_env%deepmd_data)
|
||||
END IF
|
||||
IF (ASSOCIATED(fist_nonbond_env%rshell_last_update_pbc)) THEN
|
||||
DEALLOCATE (fist_nonbond_env%rshell_last_update_pbc)
|
||||
END IF
|
||||
|
|
|
|||
|
|
@ -38,7 +38,7 @@ MODULE fist_nonbond_force
|
|||
USE message_passing, ONLY: mp_comm_type
|
||||
USE pair_potential_coulomb, ONLY: potential_coulomb
|
||||
USE pair_potential_types, ONLY: &
|
||||
allegro_type, gal21_type, gal_type, nequip_type, nosh_nosh, nosh_sh, &
|
||||
allegro_type, deepmd_type, gal21_type, gal_type, nequip_type, nosh_nosh, nosh_sh, &
|
||||
pair_potential_pp_type, pair_potential_single_type, sh_sh, siepmann_type, tersoff_type
|
||||
USE particle_types, ONLY: particle_type
|
||||
USE shell_potential_types, ONLY: get_shell,&
|
||||
|
|
@ -229,7 +229,8 @@ CONTAINS
|
|||
fac_vdw = fac_kind
|
||||
full_nl = ANY(pot%type == tersoff_type) .OR. ANY(pot%type == siepmann_type) &
|
||||
.OR. ANY(pot%type == gal_type) .OR. ANY(pot%type == gal21_type) &
|
||||
.OR. ANY(pot%type == nequip_type) .OR. ANY(pot%type == allegro_type)
|
||||
.OR. ANY(pot%type == nequip_type) .OR. ANY(pot%type == allegro_type) &
|
||||
.OR. ANY(pot%type == deepmd_type)
|
||||
IF ((.NOT. full_nl) .AND. (atom_a == atom_b)) THEN
|
||||
fac_ei = 0.5_dp*fac_ei
|
||||
fac_vdw = 0.5_dp*fac_vdw
|
||||
|
|
@ -728,7 +729,8 @@ CONTAINS
|
|||
fac_ei = ij_kind_full_fac(kind_a, kind_b)
|
||||
full_nl = ANY(pot%type == tersoff_type) .OR. ANY(pot%type == siepmann_type) &
|
||||
.OR. ANY(pot%type == gal_type) .OR. ANY(pot%type == gal21_type) &
|
||||
.OR. ANY(pot%type == nequip_type) .OR. ANY(pot%type == allegro_type)
|
||||
.OR. ANY(pot%type == nequip_type) .OR. ANY(pot%type == allegro_type) &
|
||||
.OR. ANY(pot%type == deepmd_type)
|
||||
IF ((.NOT. full_nl) .AND. (atom_a == atom_b)) THEN
|
||||
fac_ei = fac_ei*0.5_dp
|
||||
END IF
|
||||
|
|
|
|||
|
|
@ -64,10 +64,11 @@ MODULE force_fields_all
|
|||
spline_nonbond_control
|
||||
USE pair_potential_coulomb, ONLY: potential_coulomb
|
||||
USE pair_potential_types, ONLY: &
|
||||
allegro_type, ea_type, lj_charmm_type, lj_type, nequip_type, nn_type, nosh_nosh, nosh_sh, &
|
||||
pair_potential_lj_create, pair_potential_pp_create, pair_potential_pp_type, &
|
||||
pair_potential_single_add, pair_potential_single_clean, pair_potential_single_copy, &
|
||||
pair_potential_single_type, quip_type, sh_sh, siepmann_type, tersoff_type
|
||||
allegro_type, deepmd_type, ea_type, lj_charmm_type, lj_type, nequip_type, nn_type, &
|
||||
nosh_nosh, nosh_sh, pair_potential_lj_create, pair_potential_pp_create, &
|
||||
pair_potential_pp_type, pair_potential_single_add, pair_potential_single_clean, &
|
||||
pair_potential_single_copy, pair_potential_single_type, quip_type, sh_sh, siepmann_type, &
|
||||
tersoff_type
|
||||
USE particle_types, ONLY: allocate_particle_set,&
|
||||
particle_type
|
||||
USE physcon, ONLY: bohr
|
||||
|
|
@ -2041,7 +2042,7 @@ CONTAINS
|
|||
atmname == inp_info%nonbonded%pot(j)%pot%at2) THEN
|
||||
SELECT CASE (inp_info%nonbonded%pot(j)%pot%type(1))
|
||||
CASE (ea_type, tersoff_type, siepmann_type, quip_type, nequip_type, &
|
||||
allegro_type)
|
||||
allegro_type, deepmd_type)
|
||||
! Charge is zero for EAM, TERSOFF and SIEPMANN type potential
|
||||
! Do nothing..
|
||||
CASE DEFAULT
|
||||
|
|
|
|||
|
|
@ -65,12 +65,12 @@ MODULE force_fields_input
|
|||
USE memory_utilities, ONLY: reallocate
|
||||
USE message_passing, ONLY: mp_para_env_type
|
||||
USE pair_potential_types, ONLY: &
|
||||
allegro_pot_type, allegro_type, b4_type, bm_type, do_potential_single_allocation, ea_type, &
|
||||
eam_pot_type, ft_pot_type, ft_type, ftd_type, gal21_type, gal_type, gp_type, gw_type, &
|
||||
ip_type, ipbv_pot_type, lj_charmm_type, nequip_pot_type, nequip_type, &
|
||||
no_potential_single_allocation, pair_potential_p_type, pair_potential_reallocate, &
|
||||
potential_single_allocation, quip_type, siepmann_type, tab_pot_type, tab_type, &
|
||||
tersoff_type, wl_type
|
||||
allegro_pot_type, allegro_type, b4_type, bm_type, deepmd_type, &
|
||||
do_potential_single_allocation, ea_type, eam_pot_type, ft_pot_type, ft_type, ftd_type, &
|
||||
gal21_type, gal_type, gp_type, gw_type, ip_type, ipbv_pot_type, lj_charmm_type, &
|
||||
nequip_pot_type, nequip_type, no_potential_single_allocation, pair_potential_p_type, &
|
||||
pair_potential_reallocate, potential_single_allocation, quip_type, siepmann_type, &
|
||||
tab_pot_type, tab_type, tersoff_type, wl_type
|
||||
USE shell_potential_types, ONLY: shell_p_create,&
|
||||
shell_p_type
|
||||
USE string_utilities, ONLY: uppercase
|
||||
|
|
@ -107,9 +107,9 @@ CONTAINS
|
|||
|
||||
CHARACTER(LEN=default_string_length), &
|
||||
DIMENSION(:), POINTER :: atm_names
|
||||
INTEGER :: nallegro, nb4, nbends, nbm, nbmhft, nbmhftd, nbonds, nchg, neam, ngal, ngal21, &
|
||||
ngd, ngp, nimpr, nipbv, nlj, nnequip, nopbend, nquip, nshell, nsiepmann, ntab, ntersoff, &
|
||||
ntors, ntot, nubs, nwl
|
||||
INTEGER :: nallegro, nb4, nbends, nbm, nbmhft, nbmhftd, nbonds, nchg, ndeepmd, neam, ngal, &
|
||||
ngal21, ngd, ngp, nimpr, nipbv, nlj, nnequip, nopbend, nquip, nshell, nsiepmann, ntab, &
|
||||
ntersoff, ntors, ntot, nubs, nwl
|
||||
LOGICAL :: explicit, unique_spline
|
||||
REAL(KIND=dp) :: min_eps_spline_allowed
|
||||
TYPE(input_info_type), POINTER :: inp_info
|
||||
|
|
@ -319,6 +319,19 @@ CONTAINS
|
|||
CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + ntab, tab=.TRUE.)
|
||||
CALL read_tabpot_section(inp_info%nonbonded, tmp_section2, ntot, para_env, mm_section)
|
||||
END IF
|
||||
|
||||
tmp_section2 => section_vals_get_subs_vals(tmp_section, "DEEPMD")
|
||||
CALL section_vals_get(tmp_section2, explicit=explicit, n_repetition=ndeepmd)
|
||||
ntot = nlj + nwl + neam + ngd + nipbv + nbmhft + nbmhftd + nb4 + nbm + ngp + ntersoff + ngal + ngal21 + nsiepmann + &
|
||||
nquip + nnequip + nallegro + ntab
|
||||
IF (explicit) THEN
|
||||
! avoid repeating the deepmd section for each pair
|
||||
CALL section_vals_val_get(tmp_section2, "ATOMS", c_vals=atm_names)
|
||||
ndeepmd = ndeepmd - 1 + SIZE(atm_names) + (SIZE(atm_names)*SIZE(atm_names) - SIZE(atm_names))/2
|
||||
CALL pair_potential_reallocate(inp_info%nonbonded, 1, ntot + ndeepmd, deepmd=.TRUE.)
|
||||
CALL read_deepmd_section(inp_info%nonbonded, tmp_section2, ntot)
|
||||
END IF
|
||||
|
||||
END IF
|
||||
|
||||
tmp_section => section_vals_get_subs_vals(ff_section, "NONBONDED14")
|
||||
|
|
@ -654,6 +667,47 @@ CONTAINS
|
|||
END DO
|
||||
END SUBROUTINE read_eam_section
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Reads the DEEPMD section
|
||||
!> \param nonbonded ...
|
||||
!> \param section ...
|
||||
!> \param start ...
|
||||
!> \author teo
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE read_deepmd_section(nonbonded, section, start)
|
||||
TYPE(pair_potential_p_type), POINTER :: nonbonded
|
||||
TYPE(section_vals_type), POINTER :: section
|
||||
INTEGER, INTENT(IN) :: start
|
||||
|
||||
CHARACTER(LEN=default_string_length) :: deepmd_file_name
|
||||
CHARACTER(LEN=default_string_length), &
|
||||
DIMENSION(:), POINTER :: atm_names
|
||||
INTEGER :: isec, jsec, n_items
|
||||
INTEGER, DIMENSION(:), POINTER :: atm_deepmd_types
|
||||
|
||||
n_items = 1
|
||||
isec = 1
|
||||
n_items = isec*n_items
|
||||
CALL section_vals_val_get(section, "ATOMS", c_vals=atm_names)
|
||||
CALL section_vals_val_get(section, "ATOMS_DEEPMD_TYPE", i_vals=atm_deepmd_types)
|
||||
CALL section_vals_val_get(section, "POT_FILE_NAME", c_val=deepmd_file_name)
|
||||
|
||||
DO isec = 1, SIZE(atm_names)
|
||||
DO jsec = isec, SIZE(atm_names)
|
||||
nonbonded%pot(start + n_items)%pot%type = deepmd_type
|
||||
nonbonded%pot(start + n_items)%pot%at1 = atm_names(isec)
|
||||
nonbonded%pot(start + n_items)%pot%at2 = atm_names(jsec)
|
||||
CALL uppercase(nonbonded%pot(start + n_items)%pot%at1)
|
||||
CALL uppercase(nonbonded%pot(start + n_items)%pot%at2)
|
||||
|
||||
nonbonded%pot(start + n_items)%pot%set(1)%deepmd%deepmd_file_name = discover_file(deepmd_file_name)
|
||||
nonbonded%pot(start + n_items)%pot%set(1)%deepmd%atom_deepmd_type = atm_deepmd_types(isec)
|
||||
nonbonded%pot(start + n_items)%pot%rcutsq = 0.0_dp
|
||||
n_items = n_items + 1
|
||||
END DO
|
||||
END DO
|
||||
END SUBROUTINE read_deepmd_section
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Reads the QUIP section
|
||||
!> \param nonbonded ...
|
||||
|
|
|
|||
|
|
@ -16,7 +16,8 @@
|
|||
MODULE input_cp2k_mm
|
||||
USE bibliography, ONLY: &
|
||||
Batzner2022, Clabaut2020, Clabaut2021, Devynck2012, Dick1958, Foiles1986, Mitchell1993, &
|
||||
Musaelian2023, QUIP_ref, Siepmann1995, Tersoff1988, Tosi1964a, Tosi1964b, Yamada2000
|
||||
Musaelian2023, QUIP_ref, Siepmann1995, Tersoff1988, Tosi1964a, Tosi1964b, Wang2018, &
|
||||
Yamada2000, Zeng2023
|
||||
USE cp_output_handling, ONLY: cp_print_key_section_create,&
|
||||
debug_print_level,&
|
||||
high_print_level,&
|
||||
|
|
@ -1187,6 +1188,10 @@ CONTAINS
|
|||
CALL section_add_subsection(section, subsection)
|
||||
CALL section_release(subsection)
|
||||
|
||||
CALL create_DEEPMD_section(subsection)
|
||||
CALL section_add_subsection(section, subsection)
|
||||
CALL section_release(subsection)
|
||||
|
||||
CALL create_Goodwin_section(subsection)
|
||||
CALL section_add_subsection(section, subsection)
|
||||
CALL section_release(subsection)
|
||||
|
|
@ -1591,6 +1596,50 @@ CONTAINS
|
|||
|
||||
END SUBROUTINE create_ALLEGRO_section
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief This section specifies the input parameters for DEEPMD potential type
|
||||
!> \param section the section to create
|
||||
!> \author ybzhuang
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE create_DEEPMD_section(section)
|
||||
TYPE(section_type), POINTER :: section
|
||||
|
||||
TYPE(keyword_type), POINTER :: keyword
|
||||
|
||||
CALL section_create(section, __LOCATION__, name="DEEPMD", &
|
||||
description="This section specifies the input parameters for Deep Potential type. "// &
|
||||
"Mainly intended for things like neural network to DFT "// &
|
||||
"to achieve correlated-wavefunction-like accuracy. "// &
|
||||
"Requires linking with DeePMD-kit library from "// &
|
||||
"<a href=""https://docs.deepmodeling.com/projects/deepmd/en/master"" "// &
|
||||
"target=""_blank"">https://docs.deepmodeling.com/projects/deepmd/en/master</a> .", &
|
||||
citations=(/Wang2018, Zeng2023/), n_keywords=1, n_subsections=0, repeats=.FALSE.)
|
||||
NULLIFY (keyword)
|
||||
CALL keyword_create(keyword, __LOCATION__, name="ATOMS", &
|
||||
description="Defines the atomic kinds involved in the Deep Potential. "// &
|
||||
"Provide a list of each element, "// &
|
||||
"making sure that the mapping from the ATOMS list to DeePMD atom types is correct.", &
|
||||
usage="ATOMS {KIND 1} {KIND 2} .. {KIND N}", type_of_var=char_t, &
|
||||
n_var=-1)
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
CALL keyword_create(keyword, __LOCATION__, name="POT_FILE_NAME", &
|
||||
variants=(/"PARMFILE"/), &
|
||||
description="Specifies the filename that contains the DeePMD-kit potential.", &
|
||||
usage="POT_FILE_NAME {FILENAME}", default_lc_val="graph.pb")
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
CALL keyword_create(keyword, __LOCATION__, name="ATOMS_DEEPMD_TYPE", &
|
||||
description="Specifies the atomic TYPE for the DeePMD-kit potential. "// &
|
||||
"Provide a list of index, making sure that the mapping "// &
|
||||
"from the ATOMS list to DeePMD atom types is correct. ", &
|
||||
usage="ATOMS_DEEPMD_TYPE {TYPE INTEGER 1} {TYPE INTEGER 2} .. "// &
|
||||
"{TYPE INTEGER N}", type_of_var=integer_t, &
|
||||
n_var=-1)
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
END SUBROUTINE create_DEEPMD_section
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief This section specifies the input parameters for Lennard-Jones potential type
|
||||
!> \param section the section to create
|
||||
|
|
|
|||
255
src/manybody_deepmd.F
Normal file
255
src/manybody_deepmd.F
Normal file
|
|
@ -0,0 +1,255 @@
|
|||
!--------------------------------------------------------------------------------------------------!
|
||||
! 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 !
|
||||
!--------------------------------------------------------------------------------------------------!
|
||||
|
||||
MODULE manybody_deepmd
|
||||
|
||||
USE cp_log_handling, ONLY: cp_logger_get_default_io_unit
|
||||
USE atomic_kind_types, ONLY: atomic_kind_type
|
||||
USE bibliography, ONLY: Wang2018, &
|
||||
Zeng2023, &
|
||||
cite_reference
|
||||
USE cell_types, ONLY: cell_type
|
||||
USE fist_nonbond_env_types, ONLY: fist_nonbond_env_get, &
|
||||
fist_nonbond_env_set, &
|
||||
fist_nonbond_env_type, &
|
||||
deepmd_data_type
|
||||
USE kinds, ONLY: dp
|
||||
USE message_passing, ONLY: mp_para_env_type
|
||||
USE pair_potential_types, ONLY: pair_potential_pp_type, &
|
||||
pair_potential_single_type, &
|
||||
deepmd_pot_type, &
|
||||
deepmd_type
|
||||
USE particle_types, ONLY: particle_type
|
||||
USE physcon, ONLY: angstrom, &
|
||||
evolt
|
||||
#ifdef __DEEPMD
|
||||
USE ISO_C_BINDING, ONLY: C_PTR, C_LOC
|
||||
USE deepmd_wrapper, ONLY: dp_deep_pot, &
|
||||
dp_deep_pot_compute
|
||||
#endif
|
||||
|
||||
#include "./base/base_uses.f90"
|
||||
|
||||
IMPLICIT NONE
|
||||
|
||||
PRIVATE
|
||||
PUBLIC deepmd_energy_store_force_virial, deepmd_add_force_virial
|
||||
|
||||
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'manybody_deepmd'
|
||||
|
||||
CONTAINS
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param particle_set ...
|
||||
!> \param cell ...
|
||||
!> \param atomic_kind_set ...
|
||||
!> \param potparm ...
|
||||
!> \param fist_nonbond_env ...
|
||||
!> \param pot_deepmd ...
|
||||
!> \param para_env ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE deepmd_energy_store_force_virial(particle_set, cell, atomic_kind_set, potparm, fist_nonbond_env, &
|
||||
pot_deepmd, para_env)
|
||||
TYPE(particle_type), POINTER :: particle_set(:)
|
||||
TYPE(cell_type), POINTER :: cell
|
||||
TYPE(atomic_kind_type), POINTER :: atomic_kind_set(:)
|
||||
TYPE(pair_potential_pp_type), POINTER :: potparm
|
||||
TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env
|
||||
REAL(kind=dp) :: pot_deepmd
|
||||
TYPE(mp_para_env_type), OPTIONAL, POINTER :: para_env
|
||||
|
||||
CHARACTER(LEN=*), PARAMETER :: routineN = 'deepmd_energy_store_force_virial'
|
||||
|
||||
#ifdef __DEEPMD
|
||||
INTEGER :: i, iat, iat_use, ikind, &
|
||||
jkind, n_atoms, n_atoms_use, &
|
||||
output_unit
|
||||
LOGICAL, ALLOCATABLE :: use_atom(:)
|
||||
REAL(kind=dp) :: lattice(3, 3)
|
||||
TYPE(pair_potential_single_type), &
|
||||
POINTER :: pot
|
||||
TYPE(deepmd_data_type), POINTER :: deepmd_data
|
||||
TYPE(deepmd_pot_type), POINTER :: deepmd
|
||||
REAL(kind=dp), ALLOCATABLE :: dpmd_force(:), dpmd_virial(:), &
|
||||
dpmd_atomic_energy(:), dpmd_atomic_virial(:), &
|
||||
dpmd_cell(:), dpmd_coord(:)
|
||||
INTEGER, ALLOCATABLE :: dpmd_atype(:), use_atom_type(:)
|
||||
INTEGER :: dpmd_natoms
|
||||
|
||||
#endif
|
||||
INTEGER :: handle
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
#ifndef __DEEPMD
|
||||
CPABORT("In order to use DeePMD-kit you need to download and install libdeepmd_c")
|
||||
MARK_USED(particle_set)
|
||||
MARK_USED(cell)
|
||||
MARK_USED(atomic_kind_set)
|
||||
MARK_USED(potparm)
|
||||
MARK_USED(fist_nonbond_env)
|
||||
MARK_USED(pot_deepmd)
|
||||
MARK_USED(para_env)
|
||||
#else
|
||||
n_atoms = SIZE(particle_set)
|
||||
ALLOCATE (use_atom(n_atoms))
|
||||
ALLOCATE (use_atom_type(n_atoms))
|
||||
use_atom = .FALSE.
|
||||
use_atom_type = 0
|
||||
|
||||
NULLIFY (deepmd)
|
||||
|
||||
DO ikind = 1, SIZE(atomic_kind_set)
|
||||
DO jkind = 1, SIZE(atomic_kind_set)
|
||||
pot => potparm%pot(ikind, jkind)%pot
|
||||
! ensure that each atom is only used once
|
||||
IF (ikind /= jkind) CYCLE
|
||||
DO i = 1, SIZE(pot%type)
|
||||
IF (pot%type(i) /= deepmd_type) CYCLE
|
||||
DO iat = 1, n_atoms
|
||||
IF (particle_set(iat)%atomic_kind%kind_number == ikind .OR. &
|
||||
particle_set(iat)%atomic_kind%kind_number == jkind) THEN
|
||||
use_atom(iat) = .TRUE.
|
||||
use_atom_type(iat) = pot%set(i)%deepmd%atom_deepmd_type
|
||||
END IF
|
||||
END DO ! iat
|
||||
END DO ! i
|
||||
END DO ! jkind
|
||||
END DO ! ikind
|
||||
|
||||
n_atoms_use = COUNT(use_atom)
|
||||
dpmd_natoms = n_atoms_use
|
||||
ALLOCATE (dpmd_cell(9), dpmd_atype(dpmd_natoms), dpmd_coord(dpmd_natoms*3), &
|
||||
dpmd_force(dpmd_natoms*3), dpmd_virial(9), &
|
||||
dpmd_atomic_energy(dpmd_natoms), dpmd_atomic_virial(dpmd_natoms*9))
|
||||
|
||||
iat_use = 0
|
||||
DO iat = 1, n_atoms
|
||||
IF (.NOT. use_atom(iat)) CYCLE
|
||||
iat_use = iat_use + 1
|
||||
dpmd_coord((iat_use - 1)*3 + 1:(iat_use - 1)*3 + 3) = particle_set(iat)%r*angstrom
|
||||
dpmd_atype(iat_use) = use_atom_type(iat)
|
||||
END DO
|
||||
IF (iat_use > 0) THEN
|
||||
CALL cite_reference(Wang2018)
|
||||
CALL cite_reference(Zeng2023)
|
||||
END IF
|
||||
output_unit = cp_logger_get_default_io_unit()
|
||||
lattice = cell%hmat*angstrom
|
||||
|
||||
! change matrix to one d array
|
||||
DO i = 1, 3
|
||||
dpmd_cell((i - 1)*3 + 1:(i - 1)*3 + 3) = lattice(:, i)
|
||||
END DO
|
||||
|
||||
! get deepmd_data to save force, virial info
|
||||
CALL fist_nonbond_env_get(fist_nonbond_env, deepmd_data=deepmd_data)
|
||||
IF (.NOT. ASSOCIATED(deepmd_data)) THEN
|
||||
ALLOCATE (deepmd_data)
|
||||
CALL fist_nonbond_env_set(fist_nonbond_env, deepmd_data=deepmd_data)
|
||||
NULLIFY (deepmd_data%use_indices, deepmd_data%force)
|
||||
deepmd_data%model = dp_deep_pot(pot%set(1)%deepmd%deepmd_file_name)
|
||||
END IF
|
||||
IF (ASSOCIATED(deepmd_data%force)) THEN
|
||||
IF (SIZE(deepmd_data%force, 2) /= n_atoms_use) THEN
|
||||
DEALLOCATE (deepmd_data%force, deepmd_data%use_indices)
|
||||
END IF
|
||||
END IF
|
||||
IF (.NOT. ASSOCIATED(deepmd_data%force)) THEN
|
||||
ALLOCATE (deepmd_data%force(3, n_atoms_use))
|
||||
ALLOCATE (deepmd_data%use_indices(n_atoms_use))
|
||||
END IF
|
||||
|
||||
CALL dp_deep_pot_compute(dp=deepmd_data%model, &
|
||||
natom=dpmd_natoms, &
|
||||
coord=dpmd_coord, &
|
||||
atype=dpmd_atype, &
|
||||
cell=dpmd_cell, &
|
||||
energy=pot_deepmd, &
|
||||
force=dpmd_force, &
|
||||
virial=dpmd_virial, &
|
||||
atomic_energy=dpmd_atomic_energy, &
|
||||
atomic_virial=dpmd_atomic_virial)
|
||||
|
||||
! convert units
|
||||
pot_deepmd = pot_deepmd/evolt
|
||||
dpmd_force = dpmd_force/(evolt/angstrom)
|
||||
dpmd_virial = dpmd_virial/evolt
|
||||
|
||||
! account for double counting from multiple MPI processes
|
||||
IF (PRESENT(para_env)) THEN
|
||||
pot_deepmd = pot_deepmd/REAL(para_env%num_pe, dp)
|
||||
dpmd_force = dpmd_force/REAL(para_env%num_pe, dp)
|
||||
dpmd_virial = dpmd_virial/REAL(para_env%num_pe, dp)
|
||||
END IF
|
||||
|
||||
! save force, virial info
|
||||
iat_use = 0
|
||||
DO iat = 1, n_atoms
|
||||
IF (use_atom(iat)) THEN
|
||||
iat_use = iat_use + 1
|
||||
deepmd_data%use_indices(iat_use) = iat
|
||||
deepmd_data%force(1:3, iat_use) = dpmd_force((iat_use - 1)*3 + 1:(iat_use - 1)*3 + 3)
|
||||
END IF
|
||||
END DO
|
||||
DO i = 1, 3
|
||||
deepmd_data%virial(1:3, i) = dpmd_virial((i - 1)*3 + 1:(i - 1)*3 + 3)
|
||||
END DO
|
||||
DEALLOCATE (use_atom, use_atom_type, dpmd_coord, dpmd_force, &
|
||||
dpmd_virial, dpmd_atomic_energy, dpmd_atomic_virial, &
|
||||
dpmd_cell, dpmd_atype)
|
||||
#endif
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE deepmd_energy_store_force_virial
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief ...
|
||||
!> \param fist_nonbond_env ...
|
||||
!> \param force ...
|
||||
!> \param pv_nonbond ...
|
||||
!> \param use_virial ...
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE deepmd_add_force_virial(fist_nonbond_env, force, pv_nonbond, use_virial)
|
||||
TYPE(fist_nonbond_env_type), POINTER :: fist_nonbond_env
|
||||
REAL(KIND=dp) :: force(:, :), pv_nonbond(3, 3)
|
||||
LOGICAL, OPTIONAL :: use_virial
|
||||
|
||||
CHARACTER(LEN=*), PARAMETER :: routineN = 'deepmd_add_force_virial'
|
||||
INTEGER :: handle
|
||||
|
||||
#ifdef __DEEPMD
|
||||
INTEGER :: iat, iat_use
|
||||
TYPE(deepmd_data_type), POINTER :: deepmd_data
|
||||
#endif
|
||||
|
||||
CALL timeset(routineN, handle)
|
||||
|
||||
#ifndef __DEEPMD
|
||||
CPABORT("In order to use DeePMD-kit you need to download and install libdeepmd_c")
|
||||
MARK_USED(fist_nonbond_env)
|
||||
MARK_USED(force)
|
||||
MARK_USED(pv_nonbond)
|
||||
#else
|
||||
CALL fist_nonbond_env_get(fist_nonbond_env, deepmd_data=deepmd_data)
|
||||
|
||||
IF (.NOT. ASSOCIATED(deepmd_data)) RETURN
|
||||
|
||||
DO iat_use = 1, SIZE(deepmd_data%use_indices)
|
||||
iat = deepmd_data%use_indices(iat_use)
|
||||
CPASSERT(iat >= 1 .AND. iat <= SIZE(force, 2))
|
||||
force(1:3, iat) = force(1:3, iat) + deepmd_data%force(1:3, iat_use)
|
||||
END DO
|
||||
|
||||
IF (use_virial) THEN
|
||||
pv_nonbond = pv_nonbond + deepmd_data%virial
|
||||
END IF
|
||||
|
||||
#endif
|
||||
CALL timestop(handle)
|
||||
END SUBROUTINE deepmd_add_force_virial
|
||||
|
||||
END MODULE manybody_deepmd
|
||||
|
|
@ -30,6 +30,8 @@ MODULE manybody_potential
|
|||
allegro_energy_store_force_virial,&
|
||||
destroy_allegro_arrays,&
|
||||
setup_allegro_arrays
|
||||
USE manybody_deepmd, ONLY: deepmd_add_force_virial,&
|
||||
deepmd_energy_store_force_virial
|
||||
USE manybody_eam, ONLY: get_force_eam
|
||||
USE manybody_gal, ONLY: destroy_gal_arrays,&
|
||||
gal_energy,&
|
||||
|
|
@ -57,8 +59,8 @@ MODULE manybody_potential
|
|||
tersoff_forces
|
||||
USE message_passing, ONLY: mp_para_env_type
|
||||
USE pair_potential_types, ONLY: &
|
||||
allegro_pot_type, allegro_type, ea_type, eam_pot_type, gal21_pot_type, gal21_type, &
|
||||
gal_pot_type, gal_type, nequip_pot_type, nequip_type, pair_potential_pp_type, &
|
||||
allegro_pot_type, allegro_type, deepmd_type, ea_type, eam_pot_type, gal21_pot_type, &
|
||||
gal21_type, gal_pot_type, gal_type, nequip_pot_type, nequip_type, pair_potential_pp_type, &
|
||||
pair_potential_single_type, quip_type, siepmann_pot_type, siepmann_type, tersoff_pot_type, &
|
||||
tersoff_type
|
||||
USE particle_types, ONLY: particle_type
|
||||
|
|
@ -107,12 +109,12 @@ CONTAINS
|
|||
nloc_size, npairs, nparticle, nparticle_local, nr_h3O, nr_o, nr_oh, nunique
|
||||
INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a, unique_list_a, work_list
|
||||
INTEGER, DIMENSION(:, :), POINTER :: glob_loc_list, list, sort_list
|
||||
LOGICAL :: any_allegro, any_gal, any_gal21, &
|
||||
any_nequip, any_quip, any_siepmann, &
|
||||
any_tersoff
|
||||
REAL(KIND=dp) :: drij, embed, pot_allegro, pot_loc, &
|
||||
pot_nequip, pot_quip, qr, rab2_max, &
|
||||
rij(3)
|
||||
LOGICAL :: any_allegro, any_deepmd, any_gal, &
|
||||
any_gal21, any_nequip, any_quip, &
|
||||
any_siepmann, any_tersoff
|
||||
REAL(KIND=dp) :: drij, embed, pot_allegro, pot_deepmd, &
|
||||
pot_loc, pot_nequip, pot_quip, qr, &
|
||||
rab2_max, rij(3)
|
||||
REAL(KIND=dp), DIMENSION(3) :: cell_v, cvi
|
||||
REAL(KIND=dp), DIMENSION(:, :), POINTER :: glob_cell_v
|
||||
REAL(KIND=dp), POINTER :: fembed(:)
|
||||
|
|
@ -138,6 +140,7 @@ CONTAINS
|
|||
any_quip = .FALSE.
|
||||
any_nequip = .FALSE.
|
||||
any_allegro = .FALSE.
|
||||
any_deepmd = .FALSE.
|
||||
CALL timeset(routineN, handle)
|
||||
CALL fist_nonbond_env_get(fist_nonbond_env, r_last_update_pbc=r_last_update_pbc, &
|
||||
potparm=potparm, eam_data=eam_data)
|
||||
|
|
@ -183,6 +186,7 @@ CONTAINS
|
|||
any_quip = any_quip .OR. ANY(pot%type == quip_type)
|
||||
any_nequip = any_nequip .OR. ANY(pot%type == nequip_type)
|
||||
any_allegro = any_allegro .OR. ANY(pot%type == allegro_type)
|
||||
any_deepmd = any_deepmd .OR. ANY(pot%type == deepmd_type)
|
||||
any_siepmann = any_siepmann .OR. ANY(pot%type == siepmann_type)
|
||||
any_gal = any_gal .OR. ANY(pot%type == gal_type)
|
||||
any_gal21 = any_gal21 .OR. ANY(pot%type == gal21_type)
|
||||
|
|
@ -216,6 +220,13 @@ CONTAINS
|
|||
pot_manybody = pot_manybody + pot_allegro
|
||||
CALL destroy_allegro_arrays(glob_loc_list, glob_cell_v, glob_loc_list_a, unique_list_a)
|
||||
END IF
|
||||
! DEEPMD
|
||||
IF (any_deepmd) THEN
|
||||
CALL deepmd_energy_store_force_virial(particle_set, cell, atomic_kind_set, potparm, &
|
||||
fist_nonbond_env, pot_deepmd, para_env)
|
||||
pot_manybody = pot_manybody + pot_deepmd
|
||||
END IF
|
||||
|
||||
! TERSOFF
|
||||
IF (any_tersoff) THEN
|
||||
NULLIFY (glob_loc_list, glob_cell_v, glob_loc_list_a)
|
||||
|
|
@ -576,9 +587,9 @@ CONTAINS
|
|||
INTEGER, ALLOCATABLE, DIMENSION(:, :) :: eam_kinds_index
|
||||
INTEGER, DIMENSION(:), POINTER :: glob_loc_list_a, work_list
|
||||
INTEGER, DIMENSION(:, :), POINTER :: glob_loc_list, list, sort_list
|
||||
LOGICAL :: any_allegro, any_gal, any_gal21, &
|
||||
any_nequip, any_quip, any_siepmann, &
|
||||
any_tersoff
|
||||
LOGICAL :: any_allegro, any_deepmd, any_gal, &
|
||||
any_gal21, any_nequip, any_quip, &
|
||||
any_siepmann, any_tersoff
|
||||
REAL(KIND=dp) :: f_eam, fac, fr(3), ptens11, ptens12, ptens13, ptens21, ptens22, ptens23, &
|
||||
ptens31, ptens32, ptens33, rab(3), rab2, rab2_max, rtmp(3)
|
||||
REAL(KIND=dp), DIMENSION(3) :: cell_v, cvi
|
||||
|
|
@ -600,6 +611,7 @@ CONTAINS
|
|||
any_nequip = .FALSE.
|
||||
any_allegro = .FALSE.
|
||||
any_siepmann = .FALSE.
|
||||
any_deepmd = .FALSE.
|
||||
any_gal = .FALSE.
|
||||
any_gal21 = .FALSE.
|
||||
CALL timeset(routineN, handle)
|
||||
|
|
@ -631,6 +643,14 @@ CONTAINS
|
|||
END DO
|
||||
END DO
|
||||
END DO
|
||||
DO ikind = 1, nkinds
|
||||
DO jkind = ikind, nkinds
|
||||
any_deepmd = any_deepmd .OR. ANY(potparm%pot(ikind, jkind)%pot%type == deepmd_type)
|
||||
END DO
|
||||
END DO
|
||||
! DEEPMD
|
||||
IF (any_deepmd) &
|
||||
CALL deepmd_add_force_virial(fist_nonbond_env, f_nonbond, pv_nonbond, use_virial)
|
||||
|
||||
! QUIP
|
||||
IF (use_virial) &
|
||||
|
|
@ -654,6 +674,7 @@ CONTAINS
|
|||
cell_v = MATMUL(cell%hmat, cvi)
|
||||
any_tersoff = any_tersoff .OR. ANY(pot%type == tersoff_type)
|
||||
any_siepmann = any_siepmann .OR. ANY(pot%type == siepmann_type)
|
||||
any_deepmd = any_deepmd .OR. ANY(pot%type == deepmd_type)
|
||||
any_gal = any_gal .OR. ANY(pot%type == gal_type)
|
||||
any_gal21 = any_gal21 .OR. ANY(pot%type == gal21_type)
|
||||
any_nequip = any_nequip .OR. ANY(pot%type == nequip_type)
|
||||
|
|
|
|||
|
|
@ -29,9 +29,9 @@ MODULE pair_potential
|
|||
default_string_length,&
|
||||
dp
|
||||
USE pair_potential_types, ONLY: &
|
||||
allegro_type, b4_type, bm_type, compare_pot, ea_type, ft_type, ftd_type, gal21_type, &
|
||||
gal_type, gp_type, gw_type, ip_type, list_pot, lj_charmm_type, lj_type, multi_type, &
|
||||
nequip_type, nn_type, pair_potential_pp_type, pair_potential_single_type, &
|
||||
allegro_type, b4_type, bm_type, compare_pot, deepmd_type, ea_type, ft_type, ftd_type, &
|
||||
gal21_type, gal_type, gp_type, gw_type, ip_type, list_pot, lj_charmm_type, lj_type, &
|
||||
multi_type, nequip_type, nn_type, pair_potential_pp_type, pair_potential_single_type, &
|
||||
potential_single_allocation, quip_type, siepmann_type, tab_type, tersoff_type, wl_type
|
||||
USE pair_potential_util, ONLY: ener_pot,&
|
||||
ener_zbl,&
|
||||
|
|
@ -186,7 +186,7 @@ CONTAINS
|
|||
DO k = 1, SIZE(pot%type)
|
||||
SELECT CASE (pot%type(k))
|
||||
CASE (lj_type, lj_charmm_type, wl_type, gw_type, ft_type, ftd_type, ip_type, &
|
||||
b4_type, bm_type, gp_type, ea_type, quip_type, nequip_type, allegro_type, tab_type)
|
||||
b4_type, bm_type, gp_type, ea_type, quip_type, nequip_type, allegro_type, tab_type, deepmd_type)
|
||||
pot%no_pp = .FALSE.
|
||||
CASE (tersoff_type)
|
||||
pot%no_mb = .FALSE.
|
||||
|
|
@ -204,7 +204,7 @@ CONTAINS
|
|||
END SELECT
|
||||
! Special case for EAM
|
||||
SELECT CASE (pot%type(k))
|
||||
CASE (ea_type, quip_type, nequip_type, allegro_type)
|
||||
CASE (ea_type, quip_type, nequip_type, allegro_type, deepmd_type)
|
||||
pot%no_mb = .FALSE.
|
||||
END SELECT
|
||||
END DO
|
||||
|
|
@ -610,6 +610,8 @@ CONTAINS
|
|||
nvar = 1 + nvar
|
||||
CASE (allegro_type)
|
||||
nvar = 1 + nvar
|
||||
CASE (deepmd_type)
|
||||
nvar = 2 + nvar
|
||||
CASE (ft_type)
|
||||
nvar = 4 + nvar
|
||||
CASE (ftd_type)
|
||||
|
|
@ -696,6 +698,10 @@ CONTAINS
|
|||
CASE (allegro_type)
|
||||
pot_par(nk, 1) = str2id( &
|
||||
TRIM(potparm%pot(i, j)%pot%set(1)%allegro%allegro_file_name))
|
||||
CASE (deepmd_type)
|
||||
pot_par(nk, 1) = str2id( &
|
||||
TRIM(potparm%pot(i, j)%pot%set(1)%deepmd%deepmd_file_name))
|
||||
pot_par(nk, 2) = potparm%pot(i, j)%pot%set(1)%deepmd%atom_deepmd_type
|
||||
CASE (ft_type)
|
||||
pot_par(nk, 1) = potparm%pot(i, j)%pot%set(1)%ft%A
|
||||
pot_par(nk, 2) = potparm%pot(i, j)%pot%set(1)%ft%B
|
||||
|
|
|
|||
|
|
@ -52,9 +52,10 @@ MODULE pair_potential_types
|
|||
nequip_type = 16, &
|
||||
allegro_type = 17, &
|
||||
gal21_type = 18, &
|
||||
tab_type = 19
|
||||
tab_type = 19, &
|
||||
deepmd_type = 20
|
||||
|
||||
INTEGER, PUBLIC, PARAMETER, DIMENSION(20) :: list_pot = (/nn_type, &
|
||||
INTEGER, PUBLIC, PARAMETER, DIMENSION(21) :: list_pot = (/nn_type, &
|
||||
lj_type, &
|
||||
lj_charmm_type, &
|
||||
ft_type, &
|
||||
|
|
@ -73,7 +74,8 @@ MODULE pair_potential_types
|
|||
nequip_type, &
|
||||
allegro_type, &
|
||||
gal21_type, &
|
||||
tab_type/)
|
||||
tab_type, &
|
||||
deepmd_type/)
|
||||
|
||||
! Shell model
|
||||
INTEGER, PUBLIC, PARAMETER :: nosh_nosh = 0, &
|
||||
|
|
@ -108,6 +110,7 @@ MODULE pair_potential_types
|
|||
quip_pot_type, &
|
||||
nequip_pot_type, &
|
||||
allegro_pot_type, &
|
||||
deepmd_pot_type, &
|
||||
tersoff_pot_type, &
|
||||
siepmann_pot_type, &
|
||||
gal_pot_type, &
|
||||
|
|
@ -172,6 +175,12 @@ MODULE pair_potential_types
|
|||
REAL(KIND=dp), POINTER, DIMENSION(:) :: rhop => NULL(), phip => NULL(), frhop => NULL()
|
||||
END TYPE eam_pot_type
|
||||
|
||||
! **************************************************************************************************
|
||||
TYPE deepmd_pot_type
|
||||
CHARACTER(LEN=default_path_length) :: deepmd_file_name = 'NULL'
|
||||
INTEGER :: atom_deepmd_type = 0
|
||||
END TYPE deepmd_pot_type
|
||||
|
||||
! **************************************************************************************************
|
||||
TYPE quip_pot_type
|
||||
CHARACTER(LEN=default_path_length) :: quip_file_name = ""
|
||||
|
|
@ -355,6 +364,7 @@ MODULE pair_potential_types
|
|||
TYPE(quip_pot_type), POINTER :: quip => NULL()
|
||||
TYPE(nequip_pot_type), POINTER :: nequip => NULL()
|
||||
TYPE(allegro_pot_type), POINTER :: allegro => NULL()
|
||||
TYPE(deepmd_pot_type), POINTER :: deepmd => NULL()
|
||||
TYPE(buck4ran_pot_type), POINTER :: buck4r => NULL()
|
||||
TYPE(buckmorse_pot_type), POINTER :: buckmo => NULL()
|
||||
TYPE(tersoff_pot_type), POINTER :: tersoff => NULL()
|
||||
|
|
@ -462,6 +472,9 @@ CONTAINS
|
|||
(SUM(ABS(pot1%set(i)%eam%phip - pot2%set(i)%eam%phip)) == 0.0_dp) .AND. &
|
||||
(SUM(ABS(pot1%set(i)%eam%frhop - pot2%set(i)%eam%frhop)) == 0.0_dp)) mycompare = .TRUE.
|
||||
END IF
|
||||
CASE (deepmd_type)
|
||||
IF ((pot1%set(i)%deepmd%deepmd_file_name == pot2%set(i)%deepmd%deepmd_file_name) .AND. &
|
||||
(pot1%set(i)%deepmd%atom_deepmd_type == pot2%set(i)%deepmd%atom_deepmd_type)) mycompare = .TRUE.
|
||||
CASE (quip_type)
|
||||
IF ((pot1%set(i)%quip%quip_file_name == pot2%set(i)%quip%quip_file_name) .AND. &
|
||||
(pot1%set(i)%quip%init_args == pot2%set(i)%quip%init_args) .AND. &
|
||||
|
|
@ -616,6 +629,7 @@ CONTAINS
|
|||
potparm%set(i)%quip, &
|
||||
potparm%set(i)%nequip, &
|
||||
potparm%set(i)%allegro, &
|
||||
potparm%set(i)%deepmd, &
|
||||
potparm%set(i)%buck4r, &
|
||||
potparm%set(i)%buckmo, &
|
||||
potparm%set(i)%tersoff, &
|
||||
|
|
@ -661,6 +675,7 @@ CONTAINS
|
|||
CALL pair_potential_quip_clean(potparm%set(i)%quip)
|
||||
CALL pair_potential_nequip_clean(potparm%set(i)%nequip)
|
||||
CALL pair_potential_allegro_clean(potparm%set(i)%allegro)
|
||||
CALL pair_potential_deepmd_clean(potparm%set(i)%deepmd)
|
||||
CALL pair_potential_buck4r_clean(potparm%set(i)%buck4r)
|
||||
CALL pair_potential_buckmo_clean(potparm%set(i)%buckmo)
|
||||
CALL pair_potential_bmhft_clean(potparm%set(i)%ft)
|
||||
|
|
@ -718,6 +733,7 @@ CONTAINS
|
|||
CALL pair_potential_quip_copy(potparm_source%set(i)%quip, potparm_dest%set(i)%quip)
|
||||
CALL pair_potential_nequip_copy(potparm_source%set(i)%nequip, potparm_dest%set(i)%nequip)
|
||||
CALL pair_potential_allegro_copy(potparm_source%set(i)%allegro, potparm_dest%set(i)%allegro)
|
||||
CALL pair_potential_deepmd_copy(potparm_source%set(i)%deepmd, potparm_dest%set(i)%deepmd)
|
||||
CALL pair_potential_bmhft_copy(potparm_source%set(i)%ft, potparm_dest%set(i)%ft)
|
||||
CALL pair_potential_bmhftd_copy(potparm_source%set(i)%ftd, potparm_dest%set(i)%ftd)
|
||||
CALL pair_potential_ipbv_copy(potparm_source%set(i)%ipbv, potparm_dest%set(i)%ipbv)
|
||||
|
|
@ -768,6 +784,7 @@ CONTAINS
|
|||
(ASSOCIATED(potparm_dest%set(1)%quip)) .OR. &
|
||||
(ASSOCIATED(potparm_dest%set(1)%nequip)) .OR. &
|
||||
(ASSOCIATED(potparm_dest%set(1)%allegro)) .OR. &
|
||||
(ASSOCIATED(potparm_dest%set(1)%deepmd)) .OR. &
|
||||
(ASSOCIATED(potparm_dest%set(1)%ft)) .OR. &
|
||||
(ASSOCIATED(potparm_dest%set(1)%ftd)) .OR. &
|
||||
(ASSOCIATED(potparm_dest%set(1)%ipbv)) .OR. &
|
||||
|
|
@ -820,6 +837,7 @@ CONTAINS
|
|||
CALL pair_potential_quip_copy(potparm_tmp%set(i)%quip, potparm_dest%set(i)%quip)
|
||||
CALL pair_potential_nequip_copy(potparm_tmp%set(i)%nequip, potparm_dest%set(i)%nequip)
|
||||
CALL pair_potential_allegro_copy(potparm_tmp%set(i)%allegro, potparm_dest%set(i)%allegro)
|
||||
CALL pair_potential_deepmd_copy(potparm_tmp%set(i)%deepmd, potparm_dest%set(i)%deepmd)
|
||||
CALL pair_potential_bmhft_copy(potparm_tmp%set(i)%ft, potparm_dest%set(i)%ft)
|
||||
CALL pair_potential_bmhftd_copy(potparm_tmp%set(i)%ftd, potparm_dest%set(i)%ftd)
|
||||
CALL pair_potential_ipbv_copy(potparm_tmp%set(i)%ipbv, potparm_dest%set(i)%ipbv)
|
||||
|
|
@ -856,6 +874,7 @@ CONTAINS
|
|||
CALL pair_potential_quip_copy(potparm_source%set(j)%quip, potparm_dest%set(i)%quip)
|
||||
CALL pair_potential_nequip_copy(potparm_source%set(j)%nequip, potparm_dest%set(i)%nequip)
|
||||
CALL pair_potential_allegro_copy(potparm_source%set(j)%allegro, potparm_dest%set(i)%allegro)
|
||||
CALL pair_potential_deepmd_copy(potparm_source%set(j)%deepmd, potparm_dest%set(i)%deepmd)
|
||||
CALL pair_potential_bmhft_copy(potparm_source%set(j)%ft, potparm_dest%set(i)%ft)
|
||||
CALL pair_potential_bmhftd_copy(potparm_source%set(j)%ftd, potparm_dest%set(i)%ftd)
|
||||
CALL pair_potential_ipbv_copy(potparm_source%set(j)%ipbv, potparm_dest%set(i)%ipbv)
|
||||
|
|
@ -894,6 +913,7 @@ CONTAINS
|
|||
CALL pair_potential_quip_release(potparm%set(i)%quip)
|
||||
CALL pair_potential_nequip_release(potparm%set(i)%nequip)
|
||||
CALL pair_potential_allegro_release(potparm%set(i)%allegro)
|
||||
CALL pair_potential_deepmd_release(potparm%set(i)%deepmd)
|
||||
CALL pair_potential_buck4r_release(potparm%set(i)%buck4r)
|
||||
CALL pair_potential_buckmo_release(potparm%set(i)%buckmo)
|
||||
CALL pair_potential_gp_release(potparm%set(i)%gp)
|
||||
|
|
@ -1080,19 +1100,22 @@ CONTAINS
|
|||
!> \param gal ...
|
||||
!> \param gal21 ...
|
||||
!> \param tab ...
|
||||
!> \param deepmd ...
|
||||
!> \author Teodoro Laino [Teo] 11.2005
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pair_potential_reallocate(p, lb1_new, ub1_new, lj, lj_charmm, williams, goodwin, eam, &
|
||||
quip, nequip, allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, &
|
||||
gp, tersoff, siepmann, gal, gal21, tab)
|
||||
gp, tersoff, siepmann, gal, gal21, tab, deepmd)
|
||||
TYPE(pair_potential_p_type), POINTER :: p
|
||||
INTEGER, INTENT(IN) :: lb1_new, ub1_new
|
||||
LOGICAL, INTENT(IN), OPTIONAL :: lj, lj_charmm, williams, goodwin, eam, quip, nequip, &
|
||||
allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab
|
||||
allegro, bmhft, bmhftd, ipbv, buck4r, buckmo, gp, tersoff, siepmann, gal, gal21, tab, &
|
||||
deepmd
|
||||
|
||||
INTEGER :: i, ipot, lb1_old, std_dim, ub1_old
|
||||
LOGICAL :: check, lallegro, lbmhft, lbmhftd, lbuck4r, lbuckmo, leam, lgal, lgal21, lgoodwin, &
|
||||
lgp, lipbv, llj, llj_charmm, lnequip, lquip, lsiepmann, ltab, ltersoff, lwilliams
|
||||
LOGICAL :: check, lallegro, lbmhft, lbmhftd, lbuck4r, lbuckmo, ldeepmd, leam, lgal, lgal21, &
|
||||
lgoodwin, lgp, lipbv, llj, llj_charmm, lnequip, lquip, lsiepmann, ltab, ltersoff, &
|
||||
lwilliams
|
||||
TYPE(pair_potential_p_type), POINTER :: work
|
||||
|
||||
NULLIFY (work)
|
||||
|
|
@ -1105,6 +1128,7 @@ CONTAINS
|
|||
lquip = .FALSE.; IF (PRESENT(quip)) lquip = quip
|
||||
lnequip = .FALSE.; IF (PRESENT(nequip)) lnequip = nequip
|
||||
lallegro = .FALSE.; IF (PRESENT(allegro)) lallegro = allegro
|
||||
ldeepmd = .FALSE.; IF (PRESENT(deepmd)) ldeepmd = deepmd
|
||||
lbmhft = .FALSE.; IF (PRESENT(bmhft)) lbmhft = bmhft
|
||||
lbmhftd = .FALSE.; IF (PRESENT(bmhftd)) lbmhftd = bmhftd
|
||||
lipbv = .FALSE.; IF (PRESENT(ipbv)) lipbv = ipbv
|
||||
|
|
@ -1121,126 +1145,133 @@ CONTAINS
|
|||
ipot = lj_type
|
||||
check = .NOT. (llj_charmm .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (llj_charmm) THEN
|
||||
ipot = lj_charmm_type
|
||||
check = .NOT. (llj .OR. lwilliams .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lwilliams) THEN
|
||||
ipot = wl_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lgoodwin) THEN
|
||||
ipot = gw_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip .OR. lallegro &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (leam) THEN
|
||||
ipot = ea_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. lquip .OR. lnequip .OR. lallegro &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lquip) THEN
|
||||
ipot = quip_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lnequip .OR. lallegro &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lnequip) THEN
|
||||
ipot = nequip_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lallegro &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lallegro) THEN
|
||||
ipot = allegro_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (ldeepmd) THEN
|
||||
ipot = deepmd_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp &
|
||||
.OR. ltersoff .OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lbmhft) THEN
|
||||
ipot = ft_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lbmhftd) THEN
|
||||
ipot = ftd_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lipbv .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lipbv) THEN
|
||||
ipot = ip_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lbuck4r .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lbuck4r) THEN
|
||||
ipot = b4_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuckmo .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lbuckmo) THEN
|
||||
ipot = bm_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
|
||||
.OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. ltersoff &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (ltersoff) THEN
|
||||
ipot = tersoff_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab)
|
||||
.OR. lsiepmann .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lsiepmann) THEN
|
||||
ipot = siepmann_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
|
||||
.OR. ltersoff .OR. lgal .OR. lgal21 .OR. ltab)
|
||||
.OR. ltersoff .OR. lgal .OR. lgal21 .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lgal) THEN
|
||||
ipot = gal_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
|
||||
.OR. ltersoff .OR. lsiepmann .OR. lgal21 .OR. ltab)
|
||||
.OR. ltersoff .OR. lsiepmann .OR. lgal21 .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lgal21) THEN
|
||||
ipot = gal21_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgp .OR. lbuckmo &
|
||||
.OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab)
|
||||
.OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (lgp) THEN
|
||||
ipot = gp_type
|
||||
check = .NOT. (llj .OR. llj_charmm .OR. lgoodwin .OR. lwilliams .OR. leam .OR. lquip .OR. lnequip &
|
||||
.OR. lallegro .OR. lbmhft .OR. lbmhftd .OR. lipbv .OR. lbuck4r .OR. lgal21 .OR. lbuckmo &
|
||||
.OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab)
|
||||
.OR. ltersoff .OR. lsiepmann .OR. lgal .OR. ltab .OR. ldeepmd)
|
||||
CPASSERT(check)
|
||||
END IF
|
||||
IF (ltab) THEN
|
||||
|
|
@ -1293,6 +1324,8 @@ CONTAINS
|
|||
CALL pair_potential_nequip_create(p%pot(i)%pot%set(std_dim)%nequip)
|
||||
CASE (allegro_type)
|
||||
CALL pair_potential_allegro_create(p%pot(i)%pot%set(std_dim)%allegro)
|
||||
CASE (deepmd_type)
|
||||
CALL pair_potential_deepmd_create(p%pot(i)%pot%set(std_dim)%deepmd)
|
||||
CASE (ft_type)
|
||||
CALL pair_potential_bmhft_create(p%pot(i)%pot%set(std_dim)%ft)
|
||||
CASE (ftd_type)
|
||||
|
|
@ -1697,6 +1730,59 @@ CONTAINS
|
|||
END IF
|
||||
END SUBROUTINE pair_potential_eam_release
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Creates the DEEPMD potential type
|
||||
!> \param deepmd ...
|
||||
!> \author Yongbin Zhuang 07.2019
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pair_potential_deepmd_create(deepmd)
|
||||
TYPE(deepmd_pot_type), POINTER :: deepmd
|
||||
|
||||
CPASSERT(.NOT. ASSOCIATED(deepmd))
|
||||
ALLOCATE (deepmd)
|
||||
END SUBROUTINE pair_potential_deepmd_create
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Copy two DEEPMD potential type
|
||||
!> \param deepmd_source ...
|
||||
!> \param deepmd_dest ...
|
||||
!> \author Yongbin Zhuang 07.2019
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pair_potential_deepmd_copy(deepmd_source, deepmd_dest)
|
||||
TYPE(deepmd_pot_type), POINTER :: deepmd_source, deepmd_dest
|
||||
|
||||
IF (.NOT. ASSOCIATED(deepmd_source)) RETURN
|
||||
NULLIFY (deepmd_dest)
|
||||
IF (ASSOCIATED(deepmd_dest)) CALL pair_potential_deepmd_release(deepmd_dest)
|
||||
CALL pair_potential_deepmd_create(deepmd_dest)
|
||||
deepmd_dest = deepmd_source
|
||||
END SUBROUTINE pair_potential_deepmd_copy
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief CLEAN the DEEPMD potential type
|
||||
!> \param deepmd ...
|
||||
!> \author Yongbin Zhuang 07.2019
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pair_potential_deepmd_clean(deepmd)
|
||||
TYPE(deepmd_pot_type), POINTER :: deepmd
|
||||
|
||||
IF (.NOT. ASSOCIATED(deepmd)) RETURN
|
||||
deepmd = deepmd_pot_type()
|
||||
END SUBROUTINE pair_potential_deepmd_clean
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Destroys the DEEPMD potential type
|
||||
!> \param deepmd ...
|
||||
!> \author Yongbin Zhuang 07.2019
|
||||
! **************************************************************************************************
|
||||
SUBROUTINE pair_potential_deepmd_release(deepmd)
|
||||
TYPE(deepmd_pot_type), POINTER :: deepmd
|
||||
|
||||
IF (ASSOCIATED(deepmd)) THEN
|
||||
DEALLOCATE (deepmd)
|
||||
END IF
|
||||
END SUBROUTINE pair_potential_deepmd_release
|
||||
|
||||
! **************************************************************************************************
|
||||
!> \brief Creates the QUIP potential type
|
||||
!> \param quip ...
|
||||
|
|
|
|||
47
tests/Fist/regtest-deepmd/DeePMD_W.inp
Normal file
47
tests/Fist/regtest-deepmd/DeePMD_W.inp
Normal file
|
|
@ -0,0 +1,47 @@
|
|||
&GLOBAL
|
||||
PROJECT W
|
||||
RUN_TYPE ENERGY_FORCE
|
||||
&PRINT DEBUG
|
||||
&END PRINT
|
||||
&END GLOBAL
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD FIST
|
||||
&MM
|
||||
&FORCEFIELD
|
||||
&NONBONDED
|
||||
&DEEPMD
|
||||
ATOMS W
|
||||
ATOMS_DEEPMD_TYPE 0
|
||||
POT_FILE_NAME DeePMD/W.pb
|
||||
&END DEEPMD
|
||||
&END NONBONDED
|
||||
&END FORCEFIELD
|
||||
&POISSON
|
||||
&EWALD
|
||||
EWALD_TYPE none
|
||||
&END EWALD
|
||||
&END POISSON
|
||||
&END MM
|
||||
&PRINT
|
||||
&FORCES
|
||||
&END FORCES
|
||||
&END PRINT
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 5.06227038 5.06227038 5.06227038
|
||||
&END CELL
|
||||
&COORD
|
||||
W 1.2656 0.0000 2.5311
|
||||
W 3.7967 0.0000 2.5311
|
||||
W 0.0000 2.5311 1.2656
|
||||
W 0.0000 2.5311 3.7967
|
||||
W 2.5311 3.7967 0.0000
|
||||
W 2.5311 1.2656 0.0000
|
||||
W 0.0000 0.0000 0.0000
|
||||
W 2.5311 2.5311 2.5311
|
||||
&END COORD
|
||||
&TOPOLOGY
|
||||
&END TOPOLOGY
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
2
tests/Fist/regtest-deepmd/TEST_FILES
Normal file
2
tests/Fist/regtest-deepmd/TEST_FILES
Normal file
|
|
@ -0,0 +1,2 @@
|
|||
# Test of DeePMD using libdeepmd_c https://docs.deepmodeling.com/projects/deepmd/en/master/install/install-from-c-library.html
|
||||
DeePMD_W.inp 11 1.0E-6 -3.760691212989066
|
||||
|
|
@ -356,5 +356,6 @@ Fist/regtest-plumed2 plumed2
|
|||
Fist/regtest-quip quip
|
||||
Fist/regtest-nequip libtorch
|
||||
Fist/regtest-allegro libtorch
|
||||
Fist/regtest-deepmd deepmd
|
||||
Fist/regtest-16
|
||||
DFTB/regtest-vdw
|
||||
|
|
|
|||
|
|
@ -98,6 +98,7 @@ proprietary software packages, like e.g. MKL, these have to be installed separat
|
|||
| --------- | ---------------------------------------------------------------------------------- | -------------------------------------------------------------------------------- |
|
||||
| cmake | [BSD 3-Clause](https://gitlab.kitware.com/cmake/cmake/raw/master/Copyright.txt) | Yes |
|
||||
| cosma | [BSD 3-Clause](https://github.com/eth-cscs/COSMA/blob/master/LICENCE) | Yes |
|
||||
| deepmd | [LGPL](https://github.com/deepmodeling/deepmd-kit/blob/master/LICENSE) | Yes |
|
||||
| elpa | [LGPL](https://gitlab.mpcdf.mpg.de/elpa/elpa/blob/master/LICENSE) | Yes |
|
||||
| fftw | [GPL](http://www.fftw.org/doc/License-and-Copyright.html) | Yes |
|
||||
| gcc | [GPL](https://gcc.gnu.org/git/?p=gcc.git;a=blob_plain;f=COPYING;hb=HEAD) | Yes |
|
||||
|
|
|
|||
|
|
@ -203,6 +203,8 @@ The --with-PKG options follow the rules:
|
|||
Default = no
|
||||
--with-quip Enable interface to QUIP library
|
||||
Default = no
|
||||
--with-deepmd Enable interface to DeePMD-kit library.
|
||||
Default = no
|
||||
--with-plumed Enable interface to the PLUMED library.
|
||||
Default = no
|
||||
--with-sirius Enable interface to the plane wave SIRIUS library.
|
||||
|
|
@ -264,7 +266,7 @@ mpi_list="mpich openmpi intelmpi"
|
|||
math_list="mkl acml openblas"
|
||||
lib_list="fftw libint libxc libgrpp libxsmm cosma scalapack elpa cusolvermp plumed \
|
||||
spfft spla ptscotch superlu pexsi quip gsl spglib hdf5 libvdwxc sirius
|
||||
libvori libtorch"
|
||||
libvori libtorch deepmd"
|
||||
package_list="${tool_list} ${mpi_list} ${math_list} ${lib_list}"
|
||||
# ------------------------------------------------------------------------
|
||||
|
||||
|
|
@ -612,6 +614,9 @@ while [ $# -ge 1 ]; do
|
|||
--with-quip*)
|
||||
with_quip=$(read_with "${1}")
|
||||
;;
|
||||
--with-deepmd*)
|
||||
with_deepmd=$(read_with $1)
|
||||
;;
|
||||
--with-plumed*)
|
||||
with_plumed=$(read_with "${1}")
|
||||
;;
|
||||
|
|
|
|||
|
|
@ -10,6 +10,7 @@ WFLAGS = ${WFLAGS}
|
|||
#
|
||||
FCDEBFLAGS = ${FCDEBFLAGS}
|
||||
CFLAGS = ${CFLAGS}
|
||||
CXXFLAGS = ${CXXFLAGS}
|
||||
FCFLAGS = ${FCFLAGS}
|
||||
CXXFLAGS = ${CXXFLAGS}
|
||||
#
|
||||
|
|
|
|||
105
tools/toolchain/scripts/stage6/install_deepmd.sh
Executable file
105
tools/toolchain/scripts/stage6/install_deepmd.sh
Executable file
|
|
@ -0,0 +1,105 @@
|
|||
#!/bin/bash -e
|
||||
|
||||
# TODO: Review and if possible fix shellcheck errors.
|
||||
# shellcheck disable=all
|
||||
|
||||
[ "${BASH_SOURCE[0]}" ] && SCRIPT_NAME="${BASH_SOURCE[0]}" || SCRIPT_NAME=$0
|
||||
SCRIPT_DIR="$(cd "$(dirname "$SCRIPT_NAME")/.." && pwd -P)"
|
||||
|
||||
deepmd_ver="2.2.7"
|
||||
deepmd_sha256="605bbb0c3bcc847ecbfe7326bac9ff4cac5690accc8083122e3735290bb923ae"
|
||||
|
||||
# shellcheck source=/dev/null
|
||||
source "${SCRIPT_DIR}"/common_vars.sh
|
||||
source "${SCRIPT_DIR}"/tool_kit.sh
|
||||
source "${SCRIPT_DIR}"/signal_trap.sh
|
||||
source "${INSTALLDIR}"/toolchain.conf
|
||||
source "${INSTALLDIR}"/toolchain.env
|
||||
|
||||
[ -f "${BUILDDIR}/setup_deepmd" ] && rm "${BUILDDIR}/setup_deepmd"
|
||||
|
||||
DEEPMD_LDFLAGS=''
|
||||
DEEPMD_LIBS=''
|
||||
|
||||
! [ -d "${BUILDDIR}" ] && mkdir -p "${BUILDDIR}"
|
||||
cd "${BUILDDIR}"
|
||||
|
||||
case "$with_deepmd" in
|
||||
__INSTALL__)
|
||||
echo "==================== Installing DeePMD ===================="
|
||||
pkg_install_dir="${INSTALLDIR}/libdeepmd_c-${deepmd_ver}"
|
||||
install_lock_file="${pkg_install_dir}/install_successful"
|
||||
deepmd_root="${pkg_install_dir}"
|
||||
if verify_checksums "${install_lock_file}"; then
|
||||
echo "libdeepmd_c-${deepmd_ver} is already installed, skipping it."
|
||||
else
|
||||
if [ -f libdeepmd_c-${deepmd_ver}.tar.gz ]; then
|
||||
echo "libdeepmd_c-${deepmd_ver}.tar.gz is found"
|
||||
else
|
||||
#download_pkg ${DOWNLOADER_FLAGS} -o libdeepmd_c-${deepmd_ver}.tar.gz ${deepmd_sha256} \
|
||||
#https://github.com/deepmodeling/deepmd-kit/releases/download/v${deepmd_ver}/libdeepmd_c.tar.gz
|
||||
wget ${DOWNLOADER_FLAGS} --quiet \
|
||||
https://github.com/deepmodeling/deepmd-kit/releases/download/v${deepmd_ver}/libdeepmd_c.tar.gz
|
||||
mv libdeepmd_c.tar.gz libdeepmd_c-${deepmd_ver}.tar.gz
|
||||
fi
|
||||
[ -d libdeepmd_c ] && rm -rf libdeepmd_c
|
||||
echo "Installing from scratch into ${pkg_install_dir}"
|
||||
tar -xzf libdeepmd_c-${deepmd_ver}.tar.gz
|
||||
mv libdeepmd_c ${pkg_install_dir}
|
||||
write_checksums "${install_lock_file}" "${SCRIPT_DIR}/stage6/$(basename ${SCRIPT_NAME})"
|
||||
fi
|
||||
DEEPMD_DFLAGS="-D__DEEPMD"
|
||||
DEEPMD_CFLAGS="-I'${pkg_install_dir}/include'"
|
||||
DEEPMD_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,--no-as-needed -ldeepmd_c -Wl,-rpath='${pkg_install_dir}/lib'"
|
||||
;;
|
||||
__SYSTEM__)
|
||||
echo "==================== Finding DeePMD from system paths ===================="
|
||||
check_lib -ldeepmd "DEEPMD"
|
||||
add_lib_from_paths DEEPMD_LDFLAGS "libdeepmd*" $LIB_PATHS
|
||||
add_include_from_paths DEEPMD_CFLAGS "deepmd" $INCLUDE_PATHS
|
||||
DEEPMD_DFLAGS="-D__DEEPMD"
|
||||
;;
|
||||
__DONTUSE__) ;;
|
||||
*)
|
||||
echo "==================== Linking DEEPMD to user paths ===================="
|
||||
pkg_install_dir="$with_deepmd"
|
||||
check_dir "${pkg_install_dir}/include/deepmd"
|
||||
check_dir "${pkg_install_dir}/lib"
|
||||
DEEPMD_DFLAGS="-D__DEEPMD"
|
||||
DEEPMD_CFLAGS="-I'${pkg_install_dir}/include'"
|
||||
DEEPMD_LDFLAGS="-L'${pkg_install_dir}/lib' -Wl,--no-as-needed -ldeepmd_c -Wl,-rpath='${pkg_install_dir}/lib'"
|
||||
;;
|
||||
esac
|
||||
|
||||
if [ "$with_deepmd" != "__DONTUSE__" ]; then
|
||||
DEEPMD_LIBS='-ldeepmd_c -lstdc++'
|
||||
if [ "$with_deepmd" != "__SYSTEM__" ]; then
|
||||
cat << EOF > "${BUILDDIR}/setup_deepmd"
|
||||
prepend_path LD_LIBRARY_PATH "$pkg_install_dir/lib"
|
||||
prepend_path LD_RUN_PATH "$pkg_install_dir/lib"
|
||||
prepend_path LIBRARY_PATH "$pkg_install_dir/lib"
|
||||
EOF
|
||||
cat "${BUILDDIR}/setup_deepmd" >> $SETUPFILE
|
||||
fi
|
||||
|
||||
cat << EOF >> "${BUILDDIR}/setup_deepmd"
|
||||
export DEEPMD_DFLAGS="${DEEPMD_DFLAGS}"
|
||||
export DEEPMD_CFLAGS="${DEEPMD_CFLAGS}"
|
||||
export DEEPMD_LDFLAGS="${DEEPMD_LDFLAGS}"
|
||||
export DEEPMD_LIBS="${DEEPMD_LIBS}"
|
||||
export CP_DFLAGS="\${CP_DFLAGS} ${DEEPMD_DFLAGS}"
|
||||
export CP_CFLAGS="\${CP_CFLAGS} ${DEEPMD_CFLAGS}"
|
||||
export CP_LDFLAGS="\${CP_LDFLAGS} ${DEEPMD_LDFLAGS}"
|
||||
export CP_LIBS="\${CP_LIBS} ${DEEPMD_LIBS}"
|
||||
EOF
|
||||
cat << EOF >> "${INSTALLDIR}/lsan.supp"
|
||||
# leaks related to DeePMD-kit and TensorFlow
|
||||
leak:DP_NewDeepPot
|
||||
EOF
|
||||
fi
|
||||
|
||||
load "${BUILDDIR}/setup_deepmd"
|
||||
write_toolchain_env "${INSTALLDIR}"
|
||||
|
||||
cd "${ROOTDIR}"
|
||||
report_timing "deepmd"
|
||||
|
|
@ -6,5 +6,6 @@
|
|||
./scripts/stage6/install_quip.sh
|
||||
./scripts/stage6/install_gsl.sh
|
||||
./scripts/stage6/install_plumed.sh
|
||||
./scripts/stage6/install_deepmd.sh
|
||||
|
||||
#EOF
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue