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
      10             : ! **************************************************************************************************
      11             : MODULE qs_loc_states
      12             :    USE cp_array_utils,                  ONLY: cp_1d_r_p_type
      13             :    USE cp_control_types,                ONLY: dft_control_type
      14             :    USE cp_dbcsr_api,                    ONLY: dbcsr_p_type
      15             :    USE cp_fm_types,                     ONLY: cp_fm_type
      16             :    USE cp_log_handling,                 ONLY: cp_get_default_logger,&
      17             :                                               cp_logger_get_default_io_unit,&
      18             :                                               cp_logger_type
      19             :    USE cp_output_handling,              ONLY: cp_p_file,&
      20             :                                               cp_print_key_should_output
      21             :    USE input_section_types,             ONLY: section_get_lval,&
      22             :                                               section_vals_get_subs_vals,&
      23             :                                               section_vals_type
      24             :    USE kinds,                           ONLY: dp
      25             :    USE molecular_dipoles,               ONLY: calculate_molecular_dipole
      26             :    USE molecular_moments,               ONLY: calculate_molecular_moments
      27             :    USE molecular_states,                ONLY: construct_molecular_states
      28             :    USE molecule_types,                  ONLY: molecule_type
      29             :    USE particle_list_types,             ONLY: particle_list_type
      30             :    USE pw_types,                        ONLY: pw_c1d_gs_type,&
      31             :                                               pw_r3d_rs_type
      32             :    USE qs_environment_types,            ONLY: get_qs_env,&
      33             :                                               qs_environment_type,&
      34             :                                               set_qs_env
      35             :    USE qs_loc_main,                     ONLY: qs_loc_driver
      36             :    USE qs_loc_methods,                  ONLY: centers_second_moments_berry,&
      37             :                                               centers_second_moments_loc
      38             :    USE qs_loc_molecules,                ONLY: wfc_to_molecule
      39             :    USE qs_loc_types,                    ONLY: qs_loc_env_type
      40             :    USE qs_mo_types,                     ONLY: mo_set_type
      41             :    USE wannier_states,                  ONLY: construct_wannier_states
      42             :    USE wannier_states_types,            ONLY: wannier_centres_type
      43             : #include "./base/base_uses.f90"
      44             : 
      45             :    IMPLICIT NONE
      46             :    PRIVATE
      47             : 
      48             :    ! Global parameters
      49             :    CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_loc_states'
      50             :    PUBLIC :: get_localization_info
      51             : 
      52             : ! **************************************************************************************************
      53             : 
      54             : CONTAINS
      55             : 
      56             : ! **************************************************************************************************
      57             : !> \brief Performs localization of the orbitals
      58             : !> \param qs_env ...
      59             : !> \param qs_loc_env ...
      60             : !> \param loc_section ...
      61             : !> \param mo_local ...
      62             : !> \param wf_r ...
      63             : !> \param wf_g ...
      64             : !> \param particles ...
      65             : !> \param coeff ...
      66             : !> \param evals ...
      67             : !> \param marked_states ...
      68             : ! **************************************************************************************************
      69         104 :    SUBROUTINE get_localization_info(qs_env, qs_loc_env, loc_section, mo_local, &
      70         104 :                                     wf_r, wf_g, particles, coeff, evals, marked_states)
      71             : 
      72             :       TYPE(qs_environment_type), POINTER                 :: qs_env
      73             :       TYPE(qs_loc_env_type), POINTER                     :: qs_loc_env
      74             :       TYPE(section_vals_type), POINTER                   :: loc_section
      75             :       TYPE(cp_fm_type), DIMENSION(:), INTENT(IN)         :: mo_local
      76             :       TYPE(pw_r3d_rs_type), INTENT(INOUT)                :: wf_r
      77             :       TYPE(pw_c1d_gs_type), INTENT(INOUT)                :: wf_g
      78             :       TYPE(particle_list_type), POINTER                  :: particles
      79             :       TYPE(cp_fm_type), DIMENSION(:), INTENT(IN)         :: coeff
      80             :       TYPE(cp_1d_r_p_type), DIMENSION(:), POINTER        :: evals
      81             :       INTEGER, DIMENSION(:, :, :), POINTER               :: marked_states
      82             : 
      83             :       CHARACTER(len=*), PARAMETER :: routineN = 'get_localization_info'
      84             : 
      85             :       INTEGER                                            :: handle, ispin, mystate, ns, nspins, &
      86             :                                                             output_unit
      87         104 :       INTEGER, DIMENSION(:), POINTER                     :: lstates, marked_states_spin
      88             :       LOGICAL                                            :: do_homo, do_mixed
      89         104 :       REAL(KIND=dp), DIMENSION(:, :), POINTER            :: scenter
      90             :       TYPE(cp_logger_type), POINTER                      :: logger
      91         104 :       TYPE(dbcsr_p_type), DIMENSION(:), POINTER          :: ks_rmpv, matrix_s
      92             :       TYPE(dft_control_type), POINTER                    :: dft_control
      93         104 :       TYPE(mo_set_type), DIMENSION(:), POINTER           :: mos
      94         104 :       TYPE(molecule_type), DIMENSION(:), POINTER         :: molecule_set
      95             :       TYPE(section_vals_type), POINTER                   :: loc_print_section
      96         104 :       TYPE(wannier_centres_type), DIMENSION(:), POINTER  :: wc
      97             : 
      98         104 :       CALL timeset(routineN, handle)
      99         104 :       NULLIFY (mos, ks_rmpv, dft_control, loc_print_section, marked_states_spin, &
     100         104 :                matrix_s, scenter, wc)
     101             :       CALL get_qs_env(qs_env, mos=mos, matrix_ks=ks_rmpv, molecule_set=molecule_set, &
     102         104 :                       dft_control=dft_control, matrix_s=matrix_s)
     103         104 :       logger => cp_get_default_logger()
     104         104 :       output_unit = cp_logger_get_default_io_unit(logger)
     105         104 :       loc_print_section => section_vals_get_subs_vals(loc_section, "PRINT")
     106         104 :       do_homo = qs_loc_env%localized_wfn_control%do_homo
     107         104 :       do_mixed = qs_loc_env%localized_wfn_control%do_mixed
     108         104 :       IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
     109             :                                            "WANNIER_STATES"), cp_p_file)) THEN
     110          32 :          CALL get_qs_env(qs_env=qs_env, WannierCentres=wc)
     111          32 :          IF (.NOT. ASSOCIATED(wc)) THEN
     112          24 :             ALLOCATE (wc(dft_control%nspins))
     113             :          END IF
     114             :       END IF
     115             : 
     116         104 :       IF (dft_control%restricted) THEN
     117             :          !For ROKS usefull only first term
     118             :          nspins = 1
     119             :       ELSE
     120         104 :          nspins = dft_control%nspins
     121             :       END IF
     122             :       !
     123         232 :       DO ispin = 1, nspins
     124             :          !
     125         128 :          IF (do_homo) THEN
     126         114 :             qs_loc_env%tag_mo = "HOMO"
     127             :          ELSE
     128          14 :             qs_loc_env%tag_mo = "LUMO"
     129             :          END IF
     130             : 
     131         128 :          IF (qs_loc_env%do_localize) THEN
     132             :             ! Do the Real localization..
     133         112 :             IF (output_unit > 0 .AND. do_homo) WRITE (output_unit, "(/,T2,A,I3)") &
     134             :                "LOCALIZATION| Computing localization properties "// &
     135          49 :                "for OCCUPIED ORBITALS. Spin:", ispin
     136         112 :             IF (output_unit > 0 .AND. do_mixed) WRITE (output_unit, "(/,T2,A,/,T16,A,I3)") &
     137           1 :                "LOCALIZATION| Computing localization properties for OCCUPIED, ", &
     138           2 :                "PARTIALLY OCCUPIED and UNOCCUPIED ORBITALS. Spin:", ispin
     139         112 :             IF (output_unit > 0 .AND. (.NOT. do_homo) .AND. (.NOT. do_mixed)) &
     140             :                WRITE (output_unit, "(/,T2,A,I3)") &
     141             :                "LOCALIZATION| Computing localization properties "// &
     142           6 :                "for UNOCCUPIED ORBITALS. Spin:", ispin
     143             : 
     144         112 :             scenter => qs_loc_env%localized_wfn_control%centers_set(ispin)%array
     145             : 
     146             :             CALL qs_loc_driver(qs_env, qs_loc_env, loc_print_section, &
     147         112 :                                myspin=ispin, ext_mo_coeff=mo_local(ispin))
     148             : 
     149             :             ! maps wfc to molecules, and compute the molecular dipoles if required
     150         112 :             IF ((BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
     151             :                                                   "MOLECULAR_DIPOLES"), cp_p_file) .OR. &
     152             :                  BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
     153             :                                                   "MOLECULAR_MOMENTS"), cp_p_file) .OR. &
     154             :                  BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
     155             :                                                   "MOLECULAR_STATES"), cp_p_file))) THEN
     156          42 :                CALL wfc_to_molecule(qs_loc_env, scenter, molecule_set, ispin, dft_control%nspins)
     157             :             END IF
     158             : 
     159             :             ! Compute the wannier states
     160         112 :             IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
     161             :                                                  "WANNIER_STATES"), cp_p_file)) THEN
     162          16 :                ns = SIZE(qs_loc_env%localized_wfn_control%loc_states, 1)
     163          16 :                IF (.NOT. ASSOCIATED(wc(ispin)%centres)) THEN
     164          18 :                   ALLOCATE (wc(ispin)%WannierHamDiag(ns))
     165          18 :                   ALLOCATE (wc(ispin)%centres(3, ns))
     166             :                END IF
     167             : 
     168         944 :                wc(ispin)%centres(:, :) = scenter(1 + (ispin - 1)*3:ispin*3, :)
     169          16 :                lstates => qs_loc_env%localized_wfn_control%loc_states(:, ispin)
     170             :                CALL construct_wannier_states(mo_local(ispin), &
     171             :                                              ks_rmpv(ispin)%matrix, qs_env, loc_print_section=loc_print_section, &
     172          16 :                                              WannierCentres=wc(ispin), ns=ns, states=lstates)
     173             :             END IF
     174             :             ! Compute the molecular states
     175         112 :             IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
     176             :                                                  "MOLECULAR_STATES"), cp_p_file)) THEN
     177             :                CALL construct_molecular_states( &
     178             :                   molecule_set, mo_local(ispin), coeff(ispin), &
     179             :                   evals(ispin)%array, ks_rmpv(ispin)%matrix, matrix_s(1)%matrix, qs_env, wf_r, wf_g, &
     180             :                   loc_print_section=loc_print_section, particles=particles, tag=TRIM(qs_loc_env%tag_mo), &
     181          28 :                   marked_states=marked_states_spin, ispin=ispin)
     182          28 :                IF (ASSOCIATED(marked_states_spin)) THEN
     183          28 :                   IF (.NOT. ASSOCIATED(marked_states)) THEN
     184          90 :                      ALLOCATE (marked_states(SIZE(marked_states_spin), dft_control%nspins, 2))
     185             :                   END IF
     186          28 :                   mystate = 1
     187          28 :                   IF (qs_loc_env%tag_mo == "LUMO") mystate = 2
     188         100 :                   marked_states(:, ispin, mystate) = marked_states_spin(:)
     189          28 :                   DEALLOCATE (marked_states_spin)
     190             :                END IF
     191             :             END IF
     192             :          END IF
     193             : 
     194             :          ! Compute all the second moments of the Wannier states
     195         232 :          IF (section_get_lval(loc_print_section, "WANNIER_SPREADS%SECOND_MOMENTS")) THEN
     196           0 :             IF (section_get_lval(loc_print_section, "WANNIER_SPREADS%PERIODIC")) THEN
     197           0 :                IF (dft_control%qs_control%gapw_control%lmax_sphere .LT. 6) THEN
     198           0 :                   CPABORT("Periodic second moments require LMAXN1>=6 In QS section")
     199             :                END IF
     200           0 :                CALL centers_second_moments_berry(qs_env, qs_loc_env, loc_print_section, ispin)
     201             :             ELSE
     202           0 :                CALL centers_second_moments_loc(qs_env, qs_loc_env, loc_print_section, ispin)
     203             :             END IF
     204             :          END IF
     205             :       END DO
     206             : 
     207             :       ! Compute molecular dipoles
     208         104 :       IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
     209             :                                            "MOLECULAR_DIPOLES"), cp_p_file)) THEN
     210          16 :          CALL calculate_molecular_dipole(qs_env, qs_loc_env, loc_print_section, molecule_set)
     211             :       END IF
     212             : 
     213             :       ! Compute molecular multipole moments
     214         104 :       IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
     215             :                                            "MOLECULAR_MOMENTS"), cp_p_file)) THEN
     216           2 :          CALL calculate_molecular_moments(qs_env, qs_loc_env, mo_local, loc_print_section, molecule_set)
     217             :       END IF
     218             :       !
     219         104 :       IF (BTEST(cp_print_key_should_output(logger%iter_info, loc_print_section, &
     220             :                                            "WANNIER_STATES"), cp_p_file)) THEN
     221          32 :          CALL set_qs_env(qs_env=qs_env, WannierCentres=wc)
     222             :       END IF
     223             : 
     224         104 :       CALL timestop(handle)
     225             : 
     226         104 :    END SUBROUTINE get_localization_info
     227             : 
     228             : END MODULE qs_loc_states