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cp_fm_cusolver_api.F
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1!--------------------------------------------------------------------------------------------------!
2! CP2K: A general program to perform molecular dynamics simulations !
3! Copyright 2000-2026 CP2K developers group <https://cp2k.org> !
4! !
5! SPDX-License-Identifier: GPL-2.0-or-later !
6!--------------------------------------------------------------------------------------------------!
7
8! **************************************************************************************************
9!> \brief Wrapper for cuSOLVERMp
10!> \author Ole Schuett
11! **************************************************************************************************
12MODULE cp_fm_cusolver_api
13 USE iso_c_binding, ONLY: c_double,&
14 c_double_complex,&
15 c_int
16 USE cp_blacs_env, ONLY: cp_blacs_env_type
17 USE cp_cfm_types, ONLY: cp_cfm_type
18 USE cp_fm_types, ONLY: cp_fm_type
19 USE kinds, ONLY: dp
20#include "../base/base_uses.f90"
21
22 IMPLICIT NONE
23
24 PRIVATE
25
26 PUBLIC :: cp_fm_diag_cusolver
27 PUBLIC :: cp_cfm_general_cusolver
28 PUBLIC :: cp_fm_general_cusolver
29
30CONTAINS
31
32! **************************************************************************************************
33!> \brief Driver routine to diagonalize a FM matrix with the cuSOLVERMp library.
34!> \param matrix the matrix that is diagonalized
35!> \param eigenvectors eigenvectors of the input matrix
36!> \param eigenvalues eigenvalues of the input matrix
37!> \author Ole Schuett
38! **************************************************************************************************
39 SUBROUTINE cp_fm_diag_cusolver(matrix, eigenvectors, eigenvalues)
40 TYPE(cp_fm_type), INTENT(IN) :: matrix, eigenvectors
41 REAL(kind=dp), DIMENSION(:), INTENT(OUT) :: eigenvalues
42
43 CHARACTER(len=*), PARAMETER :: routinen = 'cp_fm_diag_cusolver'
44
45 INTEGER :: handle, n, nmo
46 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues_buffer
47 TYPE(cp_blacs_env_type), POINTER :: context
48 INTERFACE
49 SUBROUTINE cp_fm_diag_cusolver_c(fortran_comm, matrix_desc, &
50 nprow, npcol, myprow, mypcol, &
51 n, matrix, eigenvectors, eigenvalues) &
52 BIND(C, name="cp_fm_diag_cusolver")
53 IMPORT :: c_int, c_double
54 INTEGER(kind=C_INT), VALUE :: fortran_comm
55 INTEGER(kind=C_INT), DIMENSION(*) :: matrix_desc
56 INTEGER(kind=C_INT), VALUE :: nprow
57 INTEGER(kind=C_INT), VALUE :: npcol
58 INTEGER(kind=C_INT), VALUE :: myprow
59 INTEGER(kind=C_INT), VALUE :: mypcol
60 INTEGER(kind=C_INT), VALUE :: n
61 REAL(kind=c_double), DIMENSION(*) :: matrix
62 REAL(kind=c_double), DIMENSION(*) :: eigenvectors
63 REAL(kind=c_double), DIMENSION(*) :: eigenvalues
64 END SUBROUTINE cp_fm_diag_cusolver_c
65 END INTERFACE
66
67 CALL timeset(routinen, handle)
68
69#if defined(__CUSOLVERMP)
70 n = matrix%matrix_struct%nrow_global
71 context => matrix%matrix_struct%context
72
73 ! The passed eigenvalues array might be smaller than n.
74 ALLOCATE (eigenvalues_buffer(n))
75
76 CALL cp_fm_diag_cusolver_c( &
77 fortran_comm=matrix%matrix_struct%para_env%get_handle(), &
78 matrix_desc=matrix%matrix_struct%descriptor, &
79 nprow=context%num_pe(1), &
80 npcol=context%num_pe(2), &
81 myprow=context%mepos(1), &
82 mypcol=context%mepos(2), &
83 n=matrix%matrix_struct%nrow_global, &
84 matrix=matrix%local_data, &
85 eigenvectors=eigenvectors%local_data, &
86 eigenvalues=eigenvalues_buffer)
87
88 nmo = SIZE(eigenvalues)
89 eigenvalues(1:nmo) = eigenvalues_buffer(1:nmo)
90
91#else
92 mark_used(matrix)
93 mark_used(eigenvectors)
94 eigenvalues = 0.0_dp
95 mark_used(n)
96 mark_used(nmo)
97 mark_used(eigenvalues_buffer)
98 mark_used(context)
99 cpabort("CP2K compiled without the cuSOLVERMp library.")
100#endif
101
102 CALL timestop(handle)
103 END SUBROUTINE cp_fm_diag_cusolver
104
105! **************************************************************************************************
106!> \brief Driver routine to solve generalized eigenvalue problem A*x = lambda*B*x with cuSOLVERMp.
107!> \param aMatrix the first matrix for the generalized eigenvalue problem
108!> \param bMatrix the second matrix for the generalized eigenvalue problem
109!> \param eigenvectors eigenvectors of the input matrix
110!> \param eigenvalues eigenvalues of the input matrix
111! **************************************************************************************************
112 SUBROUTINE cp_fm_general_cusolver(aMatrix, bMatrix, eigenvectors, eigenvalues)
113 USE iso_c_binding, ONLY: c_int, c_double
114 TYPE(cp_fm_type), INTENT(IN) :: amatrix, bmatrix, eigenvectors
115 REAL(kind=dp), DIMENSION(:), INTENT(OUT) :: eigenvalues
116
117 CHARACTER(len=*), PARAMETER :: routinen = 'cp_fm_general_cusolver'
118
119 INTEGER(kind=C_INT) :: handle, n, nmo
120 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues_buffer
121 TYPE(cp_blacs_env_type), POINTER :: context
122 INTERFACE
123 SUBROUTINE cp_fm_general_cusolver_c(fortran_comm, a_matrix_desc, b_matrix_desc, &
124 nprow, npcol, myprow, mypcol, &
125 n, aMatrix, bMatrix, eigenvectors, eigenvalues) &
126 BIND(C, name="cp_fm_diag_cusolver_sygvd")
127 IMPORT :: c_int, c_double
128 INTEGER(kind=C_INT), VALUE :: fortran_comm
129 INTEGER(kind=C_INT), DIMENSION(*) :: a_matrix_desc, b_matrix_desc
130 INTEGER(kind=C_INT), VALUE :: nprow
131 INTEGER(kind=C_INT), VALUE :: npcol
132 INTEGER(kind=C_INT), VALUE :: myprow
133 INTEGER(kind=C_INT), VALUE :: mypcol
134 INTEGER(kind=C_INT), VALUE :: n
135 REAL(kind=c_double), DIMENSION(*) :: amatrix
136 REAL(kind=c_double), DIMENSION(*) :: bmatrix
137 REAL(kind=c_double), DIMENSION(*) :: eigenvectors
138 REAL(kind=c_double), DIMENSION(*) :: eigenvalues
139 END SUBROUTINE cp_fm_general_cusolver_c
140 END INTERFACE
141
142 CALL timeset(routinen, handle)
143
144#if defined(__CUSOLVERMP)
145 n = int(amatrix%matrix_struct%nrow_global, c_int)
146 context => amatrix%matrix_struct%context
147
148 ! Allocate eigenvalues_buffer
149 ALLOCATE (eigenvalues_buffer(n))
150
151 CALL cp_fm_general_cusolver_c( &
152 fortran_comm=int(amatrix%matrix_struct%para_env%get_handle(), c_int), &
153 a_matrix_desc=int(amatrix%matrix_struct%descriptor, c_int), &
154 b_matrix_desc=int(bmatrix%matrix_struct%descriptor, c_int), &
155 nprow=int(context%num_pe(1), c_int), &
156 npcol=int(context%num_pe(2), c_int), &
157 myprow=int(context%mepos(1), c_int), &
158 mypcol=int(context%mepos(2), c_int), &
159 n=n, &
160 amatrix=amatrix%local_data, &
161 bmatrix=bmatrix%local_data, &
162 eigenvectors=eigenvectors%local_data, &
163 eigenvalues=eigenvalues_buffer)
164
165 nmo = SIZE(eigenvalues)
166 eigenvalues(1:nmo) = eigenvalues_buffer(1:nmo)
167
168 DEALLOCATE (eigenvalues_buffer)
169#else
170 mark_used(amatrix)
171 mark_used(bmatrix)
172 mark_used(eigenvectors)
173 eigenvalues = 0.0_dp
174 mark_used(n)
175 mark_used(nmo)
176 mark_used(eigenvalues_buffer)
177 mark_used(context)
178 cpabort("CP2K compiled without the cuSOLVERMp library.")
179#endif
180
181 CALL timestop(handle)
182 END SUBROUTINE cp_fm_general_cusolver
183
184! **************************************************************************************************
185!> \brief Driver routine to solve generalized complex eigenvalue problem A*x = lambda*B*x with
186!> cuSOLVERMp.
187!> \param aMatrix the first matrix for the generalized eigenvalue problem
188!> \param bMatrix the second matrix for the generalized eigenvalue problem
189!> \param eigenvectors eigenvectors of the input matrix
190!> \param eigenvalues eigenvalues of the input matrix
191! **************************************************************************************************
192 SUBROUTINE cp_cfm_general_cusolver(aMatrix, bMatrix, eigenvectors, eigenvalues)
193 USE iso_c_binding, ONLY: c_double, c_double_complex, c_int
194 TYPE(cp_cfm_type), INTENT(IN) :: amatrix, bmatrix, eigenvectors
195 REAL(kind=dp), DIMENSION(:), INTENT(OUT) :: eigenvalues
196
197 CHARACTER(len=*), PARAMETER :: routinen = 'cp_cfm_general_cusolver'
198
199 INTEGER(kind=C_INT) :: handle, n, nmo
200 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: eigenvalues_buffer
201 TYPE(cp_blacs_env_type), POINTER :: context
202 INTERFACE
203 SUBROUTINE cp_cfm_general_cusolver_c(fortran_comm, a_matrix_desc, b_matrix_desc, &
204 nprow, npcol, myprow, mypcol, &
205 n, aMatrix, bMatrix, eigenvectors, eigenvalues) &
206 BIND(C, name="cp_cfm_diag_cusolver_hegvd")
207 IMPORT :: c_double, c_double_complex, c_int
208 INTEGER(kind=C_INT), VALUE :: fortran_comm
209 INTEGER(kind=C_INT), DIMENSION(*) :: a_matrix_desc, b_matrix_desc
210 INTEGER(kind=C_INT), VALUE :: nprow
211 INTEGER(kind=C_INT), VALUE :: npcol
212 INTEGER(kind=C_INT), VALUE :: myprow
213 INTEGER(kind=C_INT), VALUE :: mypcol
214 INTEGER(kind=C_INT), VALUE :: n
215 COMPLEX(kind=C_DOUBLE_COMPLEX), DIMENSION(*) :: amatrix
216 COMPLEX(kind=C_DOUBLE_COMPLEX), DIMENSION(*) :: bmatrix
217 COMPLEX(kind=C_DOUBLE_COMPLEX), DIMENSION(*) :: eigenvectors
218 REAL(kind=c_double), DIMENSION(*) :: eigenvalues
219 END SUBROUTINE cp_cfm_general_cusolver_c
220 END INTERFACE
221
222 CALL timeset(routinen, handle)
223
224#if defined(__CUSOLVERMP)
225 n = int(amatrix%matrix_struct%nrow_global, c_int)
226 context => amatrix%matrix_struct%context
227
228 ALLOCATE (eigenvalues_buffer(n))
229
230 CALL cp_cfm_general_cusolver_c( &
231 fortran_comm=int(amatrix%matrix_struct%para_env%get_handle(), c_int), &
232 a_matrix_desc=int(amatrix%matrix_struct%descriptor, c_int), &
233 b_matrix_desc=int(bmatrix%matrix_struct%descriptor, c_int), &
234 nprow=int(context%num_pe(1), c_int), &
235 npcol=int(context%num_pe(2), c_int), &
236 myprow=int(context%mepos(1), c_int), &
237 mypcol=int(context%mepos(2), c_int), &
238 n=n, &
239 amatrix=amatrix%local_data, &
240 bmatrix=bmatrix%local_data, &
241 eigenvectors=eigenvectors%local_data, &
242 eigenvalues=eigenvalues_buffer)
243
244 nmo = SIZE(eigenvalues)
245 eigenvalues(1:nmo) = eigenvalues_buffer(1:nmo)
246
247 DEALLOCATE (eigenvalues_buffer)
248#else
249 mark_used(amatrix)
250 mark_used(bmatrix)
251 mark_used(eigenvectors)
252 eigenvalues = 0.0_dp
253 mark_used(n)
254 mark_used(nmo)
255 mark_used(eigenvalues_buffer)
256 mark_used(context)
257 cpabort("CP2K compiled without the cuSOLVERMp library.")
258#endif
259
260 CALL timestop(handle)
261 END SUBROUTINE cp_cfm_general_cusolver
262
263END MODULE cp_fm_cusolver_api
cp_blacs_env
methods related to the blacs parallel environment
Definition cp_blacs_env.F:15
cp_cfm_types
Represents a complex full matrix distributed on many processors.
Definition cp_cfm_types.F:12
cp_fm_cusolver_api
Wrapper for cuSOLVERMp.
Definition cp_fm_cusolver_api.F:12
cp_fm_cusolver_api::cp_fm_general_cusolver
subroutine, public cp_fm_general_cusolver(amatrix, bmatrix, eigenvectors, eigenvalues)
Driver routine to solve generalized eigenvalue problem A*x = lambda*B*x with cuSOLVERMp.
Definition cp_fm_cusolver_api.F:113
cp_fm_cusolver_api::cp_cfm_general_cusolver
subroutine, public cp_cfm_general_cusolver(amatrix, bmatrix, eigenvectors, eigenvalues)
Driver routine to solve generalized complex eigenvalue problem A*x = lambda*B*x with cuSOLVERMp.
Definition cp_fm_cusolver_api.F:193
cp_fm_cusolver_api::cp_fm_diag_cusolver
subroutine, public cp_fm_diag_cusolver(matrix, eigenvectors, eigenvalues)
Driver routine to diagonalize a FM matrix with the cuSOLVERMp library.
Definition cp_fm_cusolver_api.F:40
cp_fm_types
represent a full matrix distributed on many processors
Definition cp_fm_types.F:15
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
cp_blacs_env::cp_blacs_env_type
represent a blacs multidimensional parallel environment (for the mpi corrispective see cp_paratypes/m...
Definition cp_blacs_env.F:53
cp_cfm_types::cp_cfm_type
Represent a complex full matrix.
Definition cp_cfm_types.F:69
cp_fm_types::cp_fm_type
represent a full matrix
Definition cp_fm_types.F:115