Line data Source code
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 Types needed for cubic-scaling RPA and SOS-Laplace-MP2 forces
10 : !> \author Augustin Bussy
11 : ! **************************************************************************************************
12 : MODULE rpa_im_time_force_types
13 : USE cp_dbcsr_api, ONLY: dbcsr_p_type,&
14 : dbcsr_release,&
15 : dbcsr_type
16 : USE cp_dbcsr_operations, ONLY: dbcsr_deallocate_matrix_set
17 : USE dbt_api, ONLY: dbt_destroy,&
18 : dbt_type
19 : USE hfx_types, ONLY: block_ind_type,&
20 : dealloc_containers,&
21 : hfx_compression_type
22 : USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type,&
23 : release_neighbor_list_sets
24 : USE qs_tensors, ONLY: neighbor_list_3c_destroy
25 : USE qs_tensors_types, ONLY: neighbor_list_3c_type
26 : #include "./base/base_uses.f90"
27 :
28 : IMPLICIT NONE
29 :
30 : PRIVATE
31 :
32 : CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'rpa_im_time_force_types'
33 :
34 : PUBLIC :: im_time_force_type, im_time_force_release
35 :
36 : !Type definitions
37 : TYPE im_time_force_type
38 :
39 : !The various 2-center integral derivatives
40 : TYPE(dbt_type), DIMENSION(3) :: t_2c_der_metric, t_2c_der_pot, t_2c_der_ovlp
41 :
42 : !The 3-center integral derivatives (with the RI metric operator)
43 : TYPE(dbt_type), DIMENSION(3) :: t_3c_der_AO, & ! (RI| AO deriv_AO)
44 : t_3c_der_RI ! (deriv_RI| AO AO)
45 :
46 : !The compressed 3-center derivatives
47 : TYPE(hfx_compression_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_der_AO_comp, t_3c_der_RI_comp
48 : TYPE(block_ind_type), ALLOCATABLE, DIMENSION(:, :) :: t_3c_der_AO_ind, t_3c_der_RI_ind
49 :
50 : !The RI related 2-center quantities
51 : TYPE(dbt_type) :: t_2c_pot_psqrt, t_2c_inv_metric, t_2c_K, t_2c_pot_msqrt
52 : TYPE(dbcsr_type) :: inv_ovlp, G_PQ
53 :
54 : !The occupied and virtual density matrices (standard block size, one for each spin)
55 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: P_occ => NULL(), P_virt => NULL()
56 :
57 : !The weighted sum of the O(tau) matrices for thre response
58 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: sum_O_tau => NULL()
59 :
60 : !The weigthed sum of the YP matrices for the trace with the Fockian derivative
61 : TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: sum_YP_tau => NULL()
62 :
63 : !Split block size info
64 : INTEGER, DIMENSION(:), ALLOCATABLE :: bsizes_RI_split, bsizes_AO_split
65 :
66 : !Keep track of atom index for splitted blocks
67 : INTEGER, DIMENSION(:), ALLOCATABLE :: idx_to_at_AO, idx_to_at_RI
68 :
69 : !Is it a periodic calculation
70 : LOGICAL :: do_periodic = .FALSE.
71 :
72 : !Necessary stuff for the on-the fly calculation of the virial
73 : TYPE(neighbor_list_set_p_type), DIMENSION(:), POINTER :: nl_2c_ovlp => Null(), &
74 : nl_2c_met => Null(), &
75 : nl_2c_pot => Null()
76 : TYPE(neighbor_list_3c_type), POINTER :: nl_3c => Null()
77 : TYPE(dbcsr_type), POINTER :: RI_virial_pot => Null(), &
78 : RI_virial_met => Null()
79 : TYPE(dbt_type), POINTER :: t_3c_virial => Null(), &
80 : t_3c_virial_split => Null()
81 :
82 : END TYPE im_time_force_type
83 :
84 : CONTAINS
85 :
86 : ! **************************************************************************************************
87 : !> \brief Cleans everything up
88 : !> \param force_data ...
89 : ! **************************************************************************************************
90 50 : SUBROUTINE im_time_force_release(force_data)
91 :
92 : TYPE(im_time_force_type) :: force_data
93 :
94 : INTEGER :: dummy_int, i, i_xyz, j
95 :
96 50 : CALL dbt_destroy(force_data%t_2c_pot_psqrt)
97 50 : CALL dbt_destroy(force_data%t_2c_pot_msqrt)
98 50 : CALL dbt_destroy(force_data%t_2c_K)
99 :
100 50 : CALL dbcsr_release(force_data%inv_ovlp)
101 50 : CALL dbcsr_release(force_data%G_PQ)
102 50 : CALL dbcsr_deallocate_matrix_set(force_data%P_virt)
103 50 : CALL dbcsr_deallocate_matrix_set(force_data%P_occ)
104 50 : CALL dbcsr_deallocate_matrix_set(force_data%sum_O_tau)
105 50 : CALL dbcsr_deallocate_matrix_set(force_data%sum_YP_tau)
106 :
107 200 : DO i_xyz = 1, 3
108 150 : IF (.NOT. force_data%do_periodic) CALL dbt_destroy(force_data%t_2c_der_pot(i_xyz))
109 150 : CALL dbt_destroy(force_data%t_2c_der_ovlp(i_xyz))
110 :
111 150 : CALL dbt_destroy(force_data%t_3c_der_AO(i_xyz))
112 200 : CALL dbt_destroy(force_data%t_3c_der_RI(i_xyz))
113 : END DO
114 :
115 50 : CALL dbt_destroy(force_data%t_2c_inv_metric)
116 200 : DO i_xyz = 1, 3
117 200 : CALL dbt_destroy(force_data%t_2c_der_metric(i_xyz))
118 : END DO
119 :
120 150 : DO i = 1, SIZE(force_data%t_3c_der_AO_comp, 1)
121 450 : DO j = 1, SIZE(force_data%t_3c_der_AO_comp, 2)
122 400 : CALL dealloc_containers(force_data%t_3c_der_AO_comp(i, j), dummy_int)
123 : END DO
124 : END DO
125 150 : DO i = 1, SIZE(force_data%t_3c_der_RI_comp, 1)
126 450 : DO j = 1, SIZE(force_data%t_3c_der_RI_comp, 2)
127 400 : CALL dealloc_containers(force_data%t_3c_der_RI_comp(i, j), dummy_int)
128 : END DO
129 : END DO
130 650 : DEALLOCATE (force_data%t_3c_der_AO_ind, force_data%t_3c_der_RI_ind)
131 :
132 50 : IF (ASSOCIATED(force_data%nl_2c_ovlp)) THEN
133 4 : CALL release_neighbor_list_sets(force_data%nl_2c_ovlp)
134 : END IF
135 :
136 50 : IF (ASSOCIATED(force_data%nl_2c_pot)) THEN
137 0 : CALL release_neighbor_list_sets(force_data%nl_2c_pot)
138 : END IF
139 :
140 50 : IF (ASSOCIATED(force_data%nl_2c_met)) THEN
141 4 : CALL release_neighbor_list_sets(force_data%nl_2c_met)
142 : END IF
143 :
144 50 : IF (ASSOCIATED(force_data%nl_3c)) THEN
145 4 : CALL neighbor_list_3c_destroy(force_data%nl_3c)
146 4 : DEALLOCATE (force_data%nl_3c)
147 : END IF
148 :
149 50 : IF (ASSOCIATED(force_data%RI_virial_pot)) THEN
150 4 : CALL dbcsr_release(force_data%RI_virial_pot)
151 4 : DEALLOCATE (force_data%RI_virial_pot)
152 : END IF
153 :
154 50 : IF (ASSOCIATED(force_data%RI_virial_met)) THEN
155 4 : CALL dbcsr_release(force_data%RI_virial_met)
156 4 : DEALLOCATE (force_data%RI_virial_met)
157 : END IF
158 :
159 50 : IF (ASSOCIATED(force_data%t_3c_virial)) THEN
160 4 : CALL dbt_destroy(force_data%t_3c_virial)
161 4 : DEALLOCATE (force_data%t_3c_virial)
162 : END IF
163 :
164 50 : IF (ASSOCIATED(force_data%t_3c_virial_split)) THEN
165 4 : CALL dbt_destroy(force_data%t_3c_virial_split)
166 4 : DEALLOCATE (force_data%t_3c_virial_split)
167 : END IF
168 :
169 50 : END SUBROUTINE im_time_force_release
170 :
171 0 : END MODULE rpa_im_time_force_types
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