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             : MODULE qs_basis_rotation_methods
      10             :    USE basis_set_types,                 ONLY: get_gto_basis_set,&
      11             :                                               gto_basis_set_type
      12             :    USE cell_types,                      ONLY: cell_type
      13             :    USE cp_control_types,                ONLY: dft_control_type
      14             :    USE input_constants,                 ONLY: do_method_dftb
      15             :    USE kinds,                           ONLY: dp
      16             :    USE kpoint_types,                    ONLY: kpoint_sym_type,&
      17             :                                               kpoint_type
      18             :    USE orbital_pointers,                ONLY: nso
      19             :    USE orbital_transformation_matrices, ONLY: calculate_rotmat,&
      20             :                                               orbrotmat_type,&
      21             :                                               release_rotmat
      22             :    USE qs_environment_types,            ONLY: get_qs_env,&
      23             :                                               qs_environment_type
      24             :    USE qs_kind_types,                   ONLY: get_qs_kind,&
      25             :                                               get_qs_kind_set,&
      26             :                                               qs_kind_type
      27             : #include "./base/base_uses.f90"
      28             : 
      29             :    IMPLICIT NONE
      30             : 
      31             :    PRIVATE
      32             : 
      33             :    ! Global parameters (only in this module)
      34             : 
      35             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_basis_rotation_methods'
      36             : 
      37             :    ! Public subroutines
      38             : 
      39             :    PUBLIC :: qs_basis_rotation
      40             : 
      41             : CONTAINS
      42             : 
      43             : ! **************************************************************************************************
      44             : !> \brief   Construct basis set rotation matrices
      45             : !> \param qs_env ...
      46             : !> \param kpoints ...
      47             : ! **************************************************************************************************
      48         162 :    SUBROUTINE qs_basis_rotation(qs_env, kpoints)
      49             : 
      50             :       TYPE(qs_environment_type), POINTER                 :: qs_env
      51             :       TYPE(kpoint_type), POINTER                         :: kpoints
      52             : 
      53             :       INTEGER                                            :: ik, ikind, ir, ira, irot, jr, lval, &
      54             :                                                             nkind, nrot
      55             :       REAL(KIND=dp), DIMENSION(3, 3)                     :: rotmat
      56             :       TYPE(cell_type), POINTER                           :: cell
      57             :       TYPE(dft_control_type), POINTER                    :: dft_control
      58             :       TYPE(gto_basis_set_type), POINTER                  :: orb_basis
      59             :       TYPE(kpoint_sym_type), POINTER                     :: kpsym
      60         162 :       TYPE(orbrotmat_type), DIMENSION(:), POINTER        :: orbrot
      61         162 :       TYPE(qs_kind_type), DIMENSION(:), POINTER          :: qs_kind_set
      62             : 
      63           0 :       CPASSERT(ASSOCIATED(qs_env))
      64         162 :       CPASSERT(ASSOCIATED(kpoints))
      65         162 :       IF (ASSOCIATED(kpoints%kind_rotmat)) THEN
      66          48 :          CALL get_qs_env(qs_env, cell=cell)
      67          48 :          CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set)
      68          48 :          CALL get_qs_kind_set(qs_kind_set, maxlgto=lval)
      69          48 :          nrot = SIZE(kpoints%kind_rotmat, 1)
      70          48 :          nkind = SIZE(kpoints%kind_rotmat, 2)
      71             :          ! remove possible old rotation matrices
      72          48 :          DO irot = 1, nrot
      73          48 :             DO ikind = 1, nkind
      74           0 :                IF (ASSOCIATED(kpoints%kind_rotmat(irot, ikind)%rmat)) THEN
      75           0 :                   DEALLOCATE (kpoints%kind_rotmat(irot, ikind)%rmat)
      76             :                END IF
      77             :             END DO
      78             :          END DO
      79             :          ! check all rotations needed
      80          48 :          NULLIFY (orbrot)
      81          48 :          CALL get_qs_env(qs_env, dft_control=dft_control)
      82         640 :          DO ik = 1, kpoints%nkp
      83         592 :             kpsym => kpoints%kp_sym(ik)%kpoint_sym
      84         640 :             IF (kpsym%apply_symmetry) THEN
      85           0 :                DO irot = 1, SIZE(kpsym%rotp)
      86           0 :                   ir = kpsym%rotp(irot)
      87           0 :                   ira = 0
      88           0 :                   DO jr = 1, SIZE(kpoints%ibrot)
      89           0 :                      IF (ir == kpoints%ibrot(jr)) ira = jr
      90             :                   END DO
      91           0 :                   IF (ira > 0) THEN
      92           0 :                      IF (.NOT. ASSOCIATED(kpoints%kind_rotmat(ira, 1)%rmat)) THEN
      93           0 :                         rotmat(1:3, 1:3) = MATMUL(cell%h_inv, &
      94           0 :                                                   MATMUL(kpsym%rot(:, :, irot), cell%hmat))
      95           0 :                         CALL calculate_rotmat(orbrot, rotmat, lval)
      96           0 :                         IF (dft_control%qs_control%method_id == do_method_dftb) THEN
      97           0 :                            CPABORT("ROTMAT")
      98             :                         ELSE
      99           0 :                            DO ikind = 1, nkind
     100           0 :                               CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis)
     101           0 :                               NULLIFY (kpoints%kind_rotmat(ira, ikind)%rmat)
     102           0 :                               CALL set_rotmat_basis(kpoints%kind_rotmat(ira, ikind)%rmat, orbrot, orb_basis)
     103             :                            END DO
     104             :                         END IF
     105             :                      END IF
     106             :                   END IF
     107             :                END DO
     108             :             END IF
     109             :          END DO
     110          48 :          CALL release_rotmat(orbrot)
     111             :       END IF
     112             : 
     113         162 :    END SUBROUTINE qs_basis_rotation
     114             : 
     115             : ! **************************************************************************************************
     116             : !> \brief ...
     117             : !> \param rmat ...
     118             : !> \param orbrot ...
     119             : !> \param basis ...
     120             : ! **************************************************************************************************
     121           0 :    SUBROUTINE set_rotmat_basis(rmat, orbrot, basis)
     122             :       REAL(KIND=dp), DIMENSION(:, :), POINTER            :: rmat
     123             :       TYPE(orbrotmat_type), DIMENSION(:), POINTER        :: orbrot
     124             :       TYPE(gto_basis_set_type), POINTER                  :: basis
     125             : 
     126             :       INTEGER                                            :: fs1, fs2, iset, ishell, l, nset, nsgf
     127           0 :       INTEGER, DIMENSION(:), POINTER                     :: nshell
     128           0 :       INTEGER, DIMENSION(:, :), POINTER                  :: first_sgf, lshell
     129             : 
     130           0 :       CALL get_gto_basis_set(gto_basis_set=basis, nsgf=nsgf)
     131           0 :       ALLOCATE (rmat(nsgf, nsgf))
     132           0 :       rmat = 0.0_dp
     133             : 
     134             :       CALL get_gto_basis_set(gto_basis_set=basis, nset=nset, nshell=nshell, l=lshell, &
     135           0 :                              first_sgf=first_sgf)
     136           0 :       DO iset = 1, nset
     137           0 :          DO ishell = 1, nshell(iset)
     138           0 :             l = lshell(ishell, iset)
     139           0 :             fs1 = first_sgf(ishell, iset)
     140           0 :             fs2 = fs1 + nso(l) - 1
     141           0 :             rmat(fs1:fs2, fs1:fs2) = orbrot(l)%mat(1:nso(l), 1:nso(l))
     142             :          END DO
     143             :       END DO
     144             : 
     145           0 :    END SUBROUTINE set_rotmat_basis
     146             : 
     147           0 : END MODULE qs_basis_rotation_methods