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             : MODULE qs_tddfpt2_soc_types
       8             :    USE cp_array_utils,                  ONLY: cp_2d_r_p_type
       9             :    USE cp_dbcsr_operations,             ONLY: dbcsr_deallocate_matrix_set
      10             :    USE cp_fm_types,                     ONLY: cp_fm_release,&
      11             :                                               cp_fm_type
      12             :    USE dbcsr_api,                       ONLY: dbcsr_p_type,&
      13             :                                               dbcsr_release
      14             :    USE kinds,                           ONLY: dp
      15             :    USE libint_wrapper,                  ONLY: cp_libint_static_cleanup
      16             :    USE qs_grid_atom,                    ONLY: deallocate_grid_atom,&
      17             :                                               grid_atom_type
      18             :    USE qs_harmonics_atom,               ONLY: deallocate_harmonics_atom,&
      19             :                                               harmonics_atom_type
      20             : 
      21             :    IMPLICIT NONE
      22             : 
      23             :    PUBLIC  :: soc_env_type, soc_env_create, &
      24             :               soc_env_release, soc_atom_env_type, &
      25             :               soc_atom_create, soc_atom_release
      26             : 
      27             :    PRIVATE
      28             : 
      29             :    !! Helper copied from xas_tdp_types
      30             :    TYPE grid_atom_p_type
      31             :       TYPE(grid_atom_type), POINTER                   :: grid_atom => Null()
      32             :    END TYPE grid_atom_p_type
      33             : 
      34             :    TYPE harmonics_atom_p_type
      35             :       TYPE(harmonics_atom_type), POINTER              :: harmonics_atom => Null()
      36             :    END TYPE harmonics_atom_p_type
      37             : 
      38             : !*************************************************************************************************
      39             : ! \brief: This structure contains the static matrices for the soc-correction
      40             : ! \param dbcsr_soc: the ZORA-operator within the ao-basis
      41             : ! \param dipmat: the dipole-operator within the ao-basis
      42             : ! \paramn evals_a: spin-conservin/singlet excitation energies
      43             : ! \param evals_b: spin-filp/triplet exciation energies
      44             : ! \param a_coeff: spin-conservin/singlet excitation vector
      45             : ! \param b_coeff: spin-filp/triplet exciation vectors
      46             : ! \param soc_evals: SOC-Corrected eigenvalues
      47             : ! \param soc_osc: ozillatorstrength of soc-corrected excitations
      48             : !*************************************************************************************************
      49             :    TYPE soc_env_type
      50             :       !! a :: singlet or spin-conserving b :: triplet or spin flip
      51             :       TYPE(dbcsr_p_type), DIMENSION(:), POINTER       :: orb_soc => Null()
      52             :       TYPE(dbcsr_p_type), DIMENSION(:), POINTER       :: dipmat_ao => Null()
      53             :       TYPE(dbcsr_p_type), DIMENSION(:), POINTER       :: dipmat => Null()
      54             :       REAL(dp), POINTER, DIMENSION(:)                 :: evals_a => Null(), &
      55             :                                                          evals_b => Null()
      56             :       TYPE(cp_fm_type), DIMENSION(:, :), ALLOCATABLE   :: CdS
      57             :       TYPE(cp_fm_type), DIMENSION(:), ALLOCATABLE     :: SC, ediff
      58             :       TYPE(cp_fm_type)                                :: a_coeff = cp_fm_type(), &
      59             :                                                          b_coeff = cp_fm_type()
      60             :       REAL(dp), ALLOCATABLE, DIMENSION(:)             :: soc_evals, &
      61             :                                                          soc_osc
      62             :    END TYPE
      63             : 
      64             : ! ************************************************************************************************
      65             : ! \bief: an environment type analog to the xas_atom_env in xas_tdp_types:343
      66             : !        All unused parameters have been droped
      67             : ! \param nspins: number of spins
      68             : ! \param grid_atom_set:
      69             : ! \param harmonics_atom_set:
      70             : ! \param orb_sphi_so contains the coefficient for direct contraction from so to sgf, for the orb basis
      71             : !*************************************************************************************************
      72             :    TYPE soc_atom_env_type
      73             :       INTEGER                                            :: nspins = -1
      74             :       TYPE(grid_atom_p_type), DIMENSION(:), POINTER      :: grid_atom_set => Null()
      75             :       TYPE(harmonics_atom_p_type), DIMENSION(:), POINTER :: harmonics_atom_set => Null()
      76             :       TYPE(cp_2d_r_p_type), DIMENSION(:), POINTER        :: orb_sphi_so => Null()
      77             :       TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER       :: soc_pp => Null()
      78             :    END TYPE
      79             : 
      80             : CONTAINS
      81             : 
      82             : ! **************************************************************************************************
      83             : !> \brief ...
      84             : !> \param soc_env ...
      85             : ! **************************************************************************************************
      86           8 :    SUBROUTINE soc_env_create(soc_env)
      87             :       TYPE(soc_env_type), TARGET                         :: soc_env
      88             : 
      89           8 :       NULLIFY (soc_env%orb_soc)
      90           8 :       NULLIFY (soc_env%evals_a)
      91           8 :       NULLIFY (soc_env%evals_b)
      92           8 :       NULLIFY (soc_env%dipmat, soc_env%dipmat_ao)
      93             : 
      94           8 :    END SUBROUTINE soc_env_create
      95             : 
      96             : ! **************************************************************************************************
      97             : !> \brief ...
      98             : !> \param soc_env ...
      99             : ! **************************************************************************************************
     100           8 :    SUBROUTINE soc_env_release(soc_env)
     101             :       TYPE(soc_env_type), TARGET                         :: soc_env
     102             : 
     103             :       INTEGER                                            :: i, j
     104             : 
     105           8 :       IF (ASSOCIATED(soc_env%orb_soc)) THEN
     106          32 :          DO i = 1, SIZE(soc_env%orb_soc)
     107          24 :             CALL dbcsr_release(soc_env%orb_soc(i)%matrix)
     108          32 :             DEALLOCATE (soc_env%orb_soc(i)%matrix)
     109             :          END DO
     110           8 :          DEALLOCATE (soc_env%orb_soc)
     111             :       END IF
     112             : 
     113           8 :       CALL cp_fm_release(soc_env%a_coeff)
     114           8 :       CALL cp_fm_release(soc_env%b_coeff)
     115           8 :       IF (ASSOCIATED(soc_env%evals_a)) NULLIFY (soc_env%evals_a)
     116           8 :       IF (ASSOCIATED(soc_env%evals_b)) NULLIFY (soc_env%evals_b)
     117           8 :       IF (ASSOCIATED(soc_env%dipmat)) THEN
     118          24 :          DO i = 1, SIZE(soc_env%dipmat)
     119          18 :             CALL dbcsr_release(soc_env%dipmat(i)%matrix)
     120          24 :             DEALLOCATE (soc_env%dipmat(i)%matrix)
     121             :          END DO
     122           6 :          DEALLOCATE (soc_env%dipmat)
     123             :       END IF
     124           8 :       IF (ASSOCIATED(soc_env%dipmat_ao)) THEN
     125          32 :          DO i = 1, SIZE(soc_env%dipmat_ao)
     126          24 :             CALL dbcsr_release(soc_env%dipmat_ao(i)%matrix)
     127          32 :             DEALLOCATE (soc_env%dipmat_ao(i)%matrix)
     128             :          END DO
     129           8 :          DEALLOCATE (soc_env%dipmat_ao)
     130             :       END IF
     131           8 :       IF (ALLOCATED(soc_env%soc_evals)) DEALLOCATE (soc_env%soc_evals)
     132           8 :       IF (ALLOCATED(soc_env%soc_osc)) DEALLOCATE (soc_env%soc_osc)
     133           8 :       IF (ALLOCATED(soc_env%CdS)) THEN
     134           4 :          DO i = 1, SIZE(soc_env%CdS, 1)
     135          10 :             DO j = 1, SIZE(soc_env%CdS, 2)
     136           8 :                CALL cp_fm_release(soc_env%CdS(i, j))
     137             :             END DO
     138             :          END DO
     139           2 :          DEALLOCATE (soc_env%CdS)
     140             :       END IF
     141           8 :       IF (ALLOCATED(soc_env%SC)) THEN
     142           4 :          DO i = 1, SIZE(soc_env%SC)
     143           2 :             CALL cp_fm_release(soc_env%SC(i))
     144           4 :             CALL cp_fm_release(soc_env%ediff(i))
     145             :          END DO
     146           2 :          DEALLOCATE (soc_env%SC, soc_env%ediff)
     147             :       END IF
     148             : 
     149           8 :    END SUBROUTINE soc_env_release
     150             : 
     151             : ! ************************************************************************************************
     152             : !*************************************************************************************************
     153             : 
     154             : ! **************************************************************************************************
     155             : !> \brief ...
     156             : !> \param soc_atom_env ...
     157             : ! **************************************************************************************************
     158           8 :    SUBROUTINE soc_atom_create(soc_atom_env)
     159             :       TYPE(soc_atom_env_type), POINTER                   :: soc_atom_env
     160             : 
     161           8 :       ALLOCATE (soc_atom_env)
     162             : 
     163           8 :       soc_atom_env%nspins = 1
     164             :       NULLIFY (soc_atom_env%grid_atom_set)
     165             :       NULLIFY (soc_atom_env%harmonics_atom_set)
     166             :       NULLIFY (soc_atom_env%orb_sphi_so)
     167             :       NULLIFY (soc_atom_env%soc_pp)
     168             : 
     169           8 :    END SUBROUTINE soc_atom_create
     170             : 
     171             : ! **************************************************************************************************
     172             : !> \brief ...
     173             : !> \param soc_atom_env ...
     174             : ! **************************************************************************************************
     175           8 :    SUBROUTINE soc_atom_release(soc_atom_env)
     176             :       TYPE(soc_atom_env_type), POINTER                   :: soc_atom_env
     177             : 
     178             :       INTEGER                                            :: i
     179             : 
     180           8 :       IF (ASSOCIATED(soc_atom_env%grid_atom_set)) THEN
     181          16 :          DO i = 1, SIZE(soc_atom_env%grid_atom_set)
     182          16 :             IF (ASSOCIATED(soc_atom_env%grid_atom_set(i)%grid_atom)) THEN
     183           8 :                CALL deallocate_grid_atom(soc_atom_env%grid_atom_set(i)%grid_atom)
     184             :             END IF
     185             :          END DO
     186           8 :          DEALLOCATE (soc_atom_env%grid_atom_set)
     187             :       END IF
     188             : 
     189           8 :       IF (ASSOCIATED(soc_atom_env%harmonics_atom_set)) THEN
     190          16 :          DO i = 1, SIZE(soc_atom_env%harmonics_atom_set)
     191          16 :             IF (ASSOCIATED(soc_atom_env%harmonics_atom_set(i)%harmonics_atom)) THEN
     192           8 :                CALL deallocate_harmonics_atom(soc_atom_env%harmonics_atom_set(i)%harmonics_atom)
     193             :             END IF
     194             :          END DO
     195           8 :          DEALLOCATE (soc_atom_env%harmonics_atom_set)
     196             :       END IF
     197             : 
     198           8 :       IF (ASSOCIATED(soc_atom_env%orb_sphi_so)) THEN
     199          16 :          DO i = 1, SIZE(soc_atom_env%orb_sphi_so)
     200          16 :             IF (ASSOCIATED(soc_atom_env%orb_sphi_so(i)%array)) THEN
     201           8 :                DEALLOCATE (soc_atom_env%orb_sphi_so(i)%array)
     202             :             END IF
     203             :          END DO
     204           8 :          DEALLOCATE (soc_atom_env%orb_sphi_so)
     205             :       END IF
     206             : 
     207           8 :       IF (ASSOCIATED(soc_atom_env%soc_pp)) CALL dbcsr_deallocate_matrix_set(soc_atom_env%soc_pp)
     208             : 
     209             :       !Clean-up libint
     210           8 :       CALL cp_libint_static_cleanup()
     211             : 
     212           8 :       DEALLOCATE (soc_atom_env)
     213             : 
     214           8 :    END SUBROUTINE soc_atom_release
     215             : 
     216           0 : END MODULE qs_tddfpt2_soc_types