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 Shared finite-system AO position and SOC operators for post-SCF analyses.
      10              : !> \author Thomas D. Kuehne, tkuehne@cp2k.org
      11              : ! **************************************************************************************************
      12              : MODULE qs_finite_ao
      13              :    USE cell_types,                      ONLY: cell_type
      14              :    USE cp_control_types,                ONLY: dft_control_type
      15              :    USE cp_dbcsr_api,                    ONLY: dbcsr_create,&
      16              :                                               dbcsr_p_type,&
      17              :                                               dbcsr_set
      18              :    USE cp_dbcsr_cp2k_link,              ONLY: cp_dbcsr_alloc_block_from_nbl
      19              :    USE input_constants,                 ONLY: do_method_gapw,&
      20              :                                               do_method_gpw
      21              :    USE kinds,                           ONLY: dp
      22              :    USE qs_environment_types,            ONLY: get_qs_env,&
      23              :                                               qs_environment_type
      24              :    USE qs_kind_types,                   ONLY: qs_kind_type
      25              :    USE qs_moments,                      ONLY: build_local_moment_matrix
      26              :    USE qs_neighbor_list_types,          ONLY: neighbor_list_set_p_type
      27              :    USE soc_pseudopotential_methods,     ONLY: V_SOC_xyz_from_pseudopotential
      28              : #include "./base/base_uses.f90"
      29              : 
      30              :    IMPLICIT NONE
      31              :    PRIVATE
      32              :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_finite_ao'
      33              :    PUBLIC :: finite_ao_positions, finite_ao_soc
      34              : CONTAINS
      35              : 
      36              : ! **************************************************************************************************
      37              : !> \brief Analytic covariant first moments in the coordinate frame of SUBSYS/COORD.
      38              : !> \param qs_env Finite Quickstep environment
      39              : !> \param positions Allocated X, Y, Z matrices, released by caller
      40              : ! **************************************************************************************************
      41           26 :    SUBROUTINE finite_ao_positions(qs_env, positions)
      42              :       TYPE(qs_environment_type), POINTER                 :: qs_env
      43              :       TYPE(dbcsr_p_type), POINTER                        :: positions(:)
      44              : 
      45              :       INTEGER                                            :: axis
      46              :       LOGICAL                                            :: do_kpoints
      47              :       TYPE(cell_type), POINTER                           :: cell
      48           26 :       TYPE(dbcsr_p_type), POINTER                        :: matrix_s(:)
      49              :       TYPE(dft_control_type), POINTER                    :: dft_control
      50           26 :       TYPE(neighbor_list_set_p_type), POINTER            :: sab_orb(:)
      51              : 
      52              :       CALL get_qs_env(qs_env, cell=cell, dft_control=dft_control, do_kpoints=do_kpoints, &
      53           26 :                       matrix_s=matrix_s, sab_orb=sab_orb)
      54          104 :       IF (ANY(cell%perd /= 0) .OR. do_kpoints) THEN
      55            0 :          CPABORT('Finite AO positions require PERIODIC NONE without KPOINTS.')
      56              :       END IF
      57           26 :       SELECT CASE (dft_control%qs_control%method_id)
      58              :       CASE (do_method_gpw, do_method_gapw)
      59              :       CASE DEFAULT
      60           26 :          CPABORT('Finite AO positions currently support GPW/GAPW only.')
      61              :       END SELECT
      62          104 :       ALLOCATE (positions(3))
      63          104 :       DO axis = 1, 3
      64           78 :          ALLOCATE (positions(axis)%matrix)
      65           78 :          CALL dbcsr_create(positions(axis)%matrix, template=matrix_s(1)%matrix, name='AO POSITION')
      66           78 :          CALL cp_dbcsr_alloc_block_from_nbl(positions(axis)%matrix, sab_orb)
      67          104 :          CALL dbcsr_set(positions(axis)%matrix, 0.0_dp)
      68              :       END DO
      69           26 :       CALL build_local_moment_matrix(qs_env, positions, 1, ref_point=[0.0_dp, 0.0_dp, 0.0_dp])
      70           26 :    END SUBROUTINE finite_ao_positions
      71              : ! **************************************************************************************************
      72              : !> \brief Validate and construct post-SCF GTH SOC components shared by finite AO analyses.
      73              : !> \param qs_env Restricted SCF environment with GTH SOC potentials
      74              : !> \param soc_matrices Newly allocated SOC matrices, released by caller
      75              : ! **************************************************************************************************
      76           34 :    SUBROUTINE finite_ao_soc(qs_env, soc_matrices)
      77              :       TYPE(qs_environment_type), POINTER                 :: qs_env
      78              :       TYPE(dbcsr_p_type), POINTER                        :: soc_matrices(:, :)
      79              : 
      80              :       INTEGER                                            :: ik
      81           34 :       TYPE(dbcsr_p_type), POINTER                        :: matrix_ks(:, :)
      82           34 :       TYPE(neighbor_list_set_p_type), POINTER            :: sap_ppnl(:)
      83           34 :       TYPE(qs_kind_type), POINTER                        :: qs_kind_set(:)
      84              : 
      85           34 :       CALL get_qs_env(qs_env, matrix_ks_kp=matrix_ks, qs_kind_set=qs_kind_set, sap_ppnl=sap_ppnl)
      86           34 :       IF (SIZE(matrix_ks, 1) /= 1) CPABORT('AO SOC requires a restricted SCF calculation.')
      87           34 :       IF (.NOT. ASSOCIATED(sap_ppnl)) CPABORT('Finite AO SOC requires nonlocal GTH SOC projectors.')
      88           68 :       DO ik = 1, SIZE(qs_kind_set)
      89           34 :          IF (.NOT. ASSOCIATED(qs_kind_set(ik)%gth_potential)) THEN
      90            0 :             CPABORT('Finite AO SOC requires GTH potentials.')
      91              :          END IF
      92           68 :          IF (.NOT. qs_kind_set(ik)%gth_potential%soc) CPABORT('GTH potential lacks SOC parameters.')
      93              :       END DO
      94           34 :       CALL V_SOC_xyz_from_pseudopotential(qs_env, soc_matrices)
      95           34 :    END SUBROUTINE finite_ao_soc
      96              : END MODULE qs_finite_ao