Line data Source code
1 : !--------------------------------------------------------------------------------------------------!
2 : ! CP2K: A general program to perform molecular dynamics simulations !
3 : ! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
4 : ! !
5 : ! SPDX-License-Identifier: GPL-2.0-or-later !
6 : !--------------------------------------------------------------------------------------------------!
7 :
8 : ! **************************************************************************************************
9 : !> \brief Interface to the DeePMD-kit or a c++ wrapper.
10 : !> \par History
11 : !> 07.2019 created [Yongbin Zhuang]
12 : !> 06.2021 refactored [Yunpei Liu]
13 : !> 10.2023 adapt to DeePMD-kit C Interface [Yunpei Liu]
14 : !> \author Yongbin Zhuang
15 : ! **************************************************************************************************
16 :
17 : MODULE deepmd_wrapper
18 : USE ISO_C_BINDING, ONLY: C_CHAR,&
19 : C_DOUBLE,&
20 : C_INT,&
21 : C_NULL_CHAR,&
22 : C_NULL_PTR,&
23 : C_PTR
24 : USE kinds, ONLY: dp
25 : #include "./base/base_uses.f90"
26 :
27 : IMPLICIT NONE
28 : PRIVATE
29 : PUBLIC :: deepmd_model_type, deepmd_model_load, deepmd_model_compute, deepmd_model_release
30 :
31 : TYPE deepmd_model_type
32 : PRIVATE
33 : TYPE(C_PTR) :: c_ptr = C_NULL_PTR
34 : END TYPE deepmd_model_type
35 :
36 : CONTAINS
37 :
38 : ! **************************************************************************************************
39 : !> \brief Load DP from a model file.
40 : !> \param filename Path to the model file.
41 : !> \return Pointer to the DP model.
42 : ! **************************************************************************************************
43 2 : FUNCTION deepmd_model_load(filename) RESULT(model)
44 : CHARACTER(len=*), INTENT(INOUT) :: filename
45 : TYPE(deepmd_model_type) :: model
46 :
47 : CHARACTER(LEN=*), PARAMETER :: routineN = 'deepmd_model_load'
48 :
49 : INTEGER :: handle
50 : INTERFACE
51 : FUNCTION NewDeepPot(filename) BIND(C, name="DP_NewDeepPot")
52 : IMPORT :: C_PTR, C_CHAR
53 : CHARACTER(kind=C_CHAR), DIMENSION(*) :: filename
54 : TYPE(C_PTR) :: NewDeepPot
55 : END FUNCTION
56 : END INTERFACE
57 :
58 2 : CALL timeset(routineN, handle)
59 :
60 : #if defined(__DEEPMD)
61 2 : model%c_ptr = NewDeepPot(filename=TRIM(filename)//C_NULL_CHAR)
62 : #else
63 : CPABORT("CP2K was compiled without libdeepmd_c library.")
64 : MARK_USED(filename)
65 : MARK_USED(model)
66 : #endif
67 :
68 2 : CALL timestop(handle)
69 2 : END FUNCTION deepmd_model_load
70 :
71 : ! **************************************************************************************************
72 : !> \brief Compute energy, force and virial from DP.
73 : !> \param model Pointer to the DP model.
74 : !> \param natom Number of atoms.
75 : !> \param coord Coordinates of the atoms.
76 : !> \param atype Atom types.
77 : !> \param cell Cell vectors.
78 : !> \param energy Potential energy.
79 : !> \param force Forces.
80 : !> \param virial Virial tensor.
81 : !> \param atomic_energy Atomic energies.
82 : !> \param atomic_virial Atomic virial tensors.
83 : ! **************************************************************************************************
84 2 : SUBROUTINE deepmd_model_compute(model, natom, coord, atype, cell, energy, force, virial, &
85 2 : atomic_energy, atomic_virial)
86 : TYPE(deepmd_model_type) :: model
87 : INTEGER :: natom
88 : REAL(kind=dp), DIMENSION(natom, 3), INTENT(IN) :: coord
89 : INTEGER, DIMENSION(natom), INTENT(IN) :: atype
90 : REAL(kind=dp), DIMENSION(9), INTENT(IN) :: cell
91 : REAL(kind=dp), INTENT(OUT) :: energy
92 : REAL(kind=dp), DIMENSION(natom, 3), INTENT(OUT) :: force
93 : REAL(kind=dp), DIMENSION(9), INTENT(OUT) :: virial
94 : REAL(kind=dp), DIMENSION(natom), INTENT(OUT) :: atomic_energy
95 : REAL(kind=dp), DIMENSION(natom, 9), INTENT(OUT) :: atomic_virial
96 :
97 : CHARACTER(LEN=*), PARAMETER :: routineN = 'deepmd_model_compute'
98 :
99 : INTEGER :: handle
100 : INTERFACE
101 : SUBROUTINE DeepPotCompute(model, natom, coord, atype, cell, energy, force, virial, &
102 : atomic_energy, atomic_virial) BIND(C, name="DP_DeepPotCompute")
103 : IMPORT :: C_PTR, C_INT, C_DOUBLE
104 : TYPE(C_PTR), VALUE :: model
105 : INTEGER(C_INT), VALUE :: natom
106 : REAL(C_DOUBLE), DIMENSION(natom, 3) :: coord
107 : INTEGER(C_INT), DIMENSION(natom) :: atype
108 : REAL(C_DOUBLE), DIMENSION(9) :: cell
109 : REAL(C_DOUBLE) :: energy
110 : REAL(C_DOUBLE), DIMENSION(natom, 3) :: force
111 : REAL(C_DOUBLE), DIMENSION(9) :: virial
112 : REAL(C_DOUBLE), DIMENSION(natom) :: atomic_energy
113 : REAL(C_DOUBLE), DIMENSION(natom, 9) :: atomic_virial
114 : END SUBROUTINE
115 : END INTERFACE
116 :
117 2 : CALL timeset(routineN, handle)
118 :
119 : #if defined(__DEEPMD)
120 : CALL DeepPotCompute(model=model%c_ptr, &
121 : natom=natom, &
122 : coord=coord, &
123 : atype=atype, &
124 : cell=cell, &
125 : energy=energy, &
126 : force=force, &
127 : virial=virial, &
128 : atomic_energy=atomic_energy, &
129 2 : atomic_virial=atomic_virial)
130 : #else
131 : CPABORT("CP2K was compiled without libdeepmd_c library.")
132 : MARK_USED(model)
133 : MARK_USED(natom)
134 : MARK_USED(coord)
135 : MARK_USED(atype)
136 : MARK_USED(cell)
137 : energy = 0.0_dp
138 : force = 0.0_dp
139 : virial = 0.0_dp
140 : atomic_energy = 0.0_dp
141 : atomic_virial = 0.0_dp
142 : #endif
143 :
144 2 : CALL timestop(handle)
145 2 : END SUBROUTINE
146 :
147 : ! **************************************************************************************************
148 : !> \brief Releases a deepmd model and all its ressources.
149 : !> \param model Pointer to the DP model.
150 : ! **************************************************************************************************
151 2 : SUBROUTINE deepmd_model_release(model)
152 : TYPE(deepmd_model_type) :: model
153 :
154 2 : model%c_ptr = C_NULL_PTR
155 2 : END SUBROUTINE deepmd_model_release
156 :
157 0 : END MODULE deepmd_wrapper
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