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 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_operations,             ONLY: dbcsr_deallocate_matrix_set
      14             :    USE dbcsr_api,                       ONLY: dbcsr_p_type,&
      15             :                                               dbcsr_release,&
      16             :                                               dbcsr_type
      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