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wannier_states.F
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!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Routines for the calculation of wannier states
!> \author Alin M Elena
! **************************************************************************************************
MODULE wannier_states
USE atomic_kind_types, ONLY: atomic_kind_type,&
get_atomic_kind,&
get_atomic_kind_set
USE basis_set_types, ONLY: get_gto_basis_set,&
gto_basis_set_type
USE cp_dbcsr_api, ONLY: dbcsr_type
USE cp_dbcsr_operations, ONLY: cp_dbcsr_sm_fm_multiply
USE cp_fm_struct, ONLY: cp_fm_struct_create,&
cp_fm_struct_release,&
cp_fm_struct_type
USE cp_fm_types, ONLY: cp_fm_create,&
cp_fm_get_element,&
cp_fm_get_info,&
cp_fm_get_submatrix,&
cp_fm_release,&
cp_fm_to_fm,&
cp_fm_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_io_unit,&
cp_logger_type
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE cp_units, ONLY: cp_unit_from_cp2k
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: default_string_length,&
dp
USE message_passing, ONLY: mp_para_env_type
USE orbital_pointers, ONLY: indco,&
nco,&
nso
USE orbital_symbols, ONLY: cgf_symbol,&
sgf_symbol
USE orbital_transformation_matrices, ONLY: orbtramat
USE parallel_gemm_api, ONLY: parallel_gemm
USE particle_types, ONLY: particle_type
USE qs_dftb_types, ONLY: qs_dftb_atom_type
USE qs_dftb_utils, ONLY: get_dftb_atom_param
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_kind_types, ONLY: get_qs_kind,&
get_qs_kind_set,&
qs_kind_type
USE wannier_states_types, ONLY: wannier_centres_type
!!!! this ones are needed to mapping
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
! *** Global parameters ***
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'wannier_states'
LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .TRUE.
! *** Public subroutines ***
PUBLIC :: construct_wannier_states
CONTAINS
! **************************************************************************************************
!> \brief constructs wannier states. mo_localized should not be overwritten!
!> \param mo_localized ...
!> \param Hks ...
!> \param qs_env ...
!> \param loc_print_section ...
!> \param WannierCentres ...
!> \param ns ...
!> \param states ...
!> \par History
!> - Printout Wannier states in AO basis (11.09.2025, H. Elgabarty)
! **************************************************************************************************
SUBROUTINE construct_wannier_states(mo_localized, &
Hks, qs_env, loc_print_section, WannierCentres, ns, states)
TYPE(cp_fm_type), INTENT(in) :: mo_localized
TYPE(dbcsr_type), POINTER :: Hks
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(section_vals_type), POINTER :: loc_print_section
TYPE(wannier_centres_type), INTENT(INOUT) :: WannierCentres
INTEGER, INTENT(IN) :: ns
INTEGER, INTENT(IN), POINTER :: states(:)
CHARACTER(len=*), PARAMETER :: routineN = 'construct_wannier_states'
CHARACTER(default_string_length) :: unit_str
CHARACTER(LEN=12) :: symbol
CHARACTER(LEN=12), DIMENSION(:), POINTER :: bcgf_symbol
CHARACTER(LEN=2) :: element_symbol
CHARACTER(LEN=40) :: fmtstr1, fmtstr2, fmtstr3
CHARACTER(LEN=6), DIMENSION(:), POINTER :: bsgf_symbol
INTEGER :: after, before, from, handle, i, iatom, icgf, ico, icol, ikind, iproc, irow, iset, &
isgf, ishell, iso, jcol, left, lmax, lshell, natom, ncgf, ncol, ncol_global, nrow_global, &
nset, nsgf, nstates(2), output_unit, right, to, unit_mat
INTEGER, DIMENSION(:), POINTER :: nshell
INTEGER, DIMENSION(:, :), POINTER :: l
LOGICAL :: print_cartesian
REAL(KIND=dp) :: unit_conv
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: cmatrix, smatrix
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cp_fm_struct_type), POINTER :: fm_struct_tmp
TYPE(cp_fm_type) :: b, c, d
TYPE(cp_logger_type), POINTER :: logger
TYPE(gto_basis_set_type), POINTER :: orb_basis_set
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(qs_dftb_atom_type), POINTER :: dftb_parameter
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(section_vals_type), POINTER :: print_key
!-----------------------------------------------------------------------
!-----------------------------------------------------------------------
CALL timeset(routineN, handle)
NULLIFY (logger, para_env)
CALL get_qs_env(qs_env, para_env=para_env, &
atomic_kind_set=atomic_kind_set, &
qs_kind_set=qs_kind_set, &
particle_set=particle_set)
logger => cp_get_default_logger()
output_unit = cp_logger_get_default_io_unit(logger)
CALL cp_fm_get_info(mo_localized, &
ncol_global=ncol_global, &
nrow_global=nrow_global)
nstates(1) = ns
nstates(2) = para_env%mepos
iproc = nstates(2)
NULLIFY (fm_struct_tmp, print_key)
print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_CENTERS")
CALL section_vals_val_get(print_key, "UNIT", c_val=unit_str)
unit_conv = cp_unit_from_cp2k(1.0_dp, TRIM(unit_str))
print_key => section_vals_get_subs_vals(loc_print_section, "WANNIER_STATES")
CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=nrow_global, &
ncol_global=1, &
para_env=mo_localized%matrix_struct%para_env, &
context=mo_localized%matrix_struct%context)
CALL cp_fm_create(b, fm_struct_tmp, name="b")
CALL cp_fm_create(c, fm_struct_tmp, name="c")
CALL cp_fm_struct_release(fm_struct_tmp)
CALL cp_fm_struct_create(fm_struct_tmp, nrow_global=1, ncol_global=1, &
para_env=mo_localized%matrix_struct%para_env, &
context=mo_localized%matrix_struct%context)
CALL cp_fm_create(d, fm_struct_tmp, name="d")
CALL cp_fm_struct_release(fm_struct_tmp)
WannierCentres%WannierHamDiag = 0.0_dp
unit_mat = cp_print_key_unit_nr(logger, loc_print_section, &
"WANNIER_STATES", extension=".whks", &
ignore_should_output=.FALSE.)
IF (unit_mat > 0) THEN
WRITE (unit_mat, '(a16,1(i0,1x))') "Wannier states: ", ns
WRITE (unit_mat, '(a16)') "#No x y z energy "
END IF
DO i = 1, ns
CALL cp_fm_to_fm(mo_localized, b, 1, states(i), 1)
CALL cp_dbcsr_sm_fm_multiply(Hks, b, c, 1)
CALL parallel_gemm('T', 'N', 1, 1, nrow_global, 1.0_dp, &
b, c, 0.0_dp, d)
CALL cp_fm_get_element(d, 1, 1, WannierCentres%WannierHamDiag(i))
! if (iproc==para_env%mepos) WRITE(unit_mat,'(f16.8,2x)', advance='no')WannierCentres%WannierHamDiag(i)
IF (unit_mat > 0) WRITE (unit_mat, '(i0,1x,4(f16.8,2x))') states(i), &
WannierCentres%centres(1:3, states(i))*unit_conv, WannierCentres%WannierHamDiag(states(i))
END DO
IF (unit_mat > 0) WRITE (unit_mat, *)
IF (output_unit > 0) THEN
WRITE (output_unit, *) ""
WRITE (output_unit, *) "NUMBER OF Wannier STATES ", ns
WRITE (output_unit, *) "ENERGY original MO-index"
DO i = 1, ns
WRITE (output_unit, '(f16.8,2x,i0)') WannierCentres%WannierHamDiag(i), states(i)
END DO
END IF
CALL cp_fm_release(b)
CALL cp_fm_release(c)
CALL cp_fm_release(d)
! Print the states in AO basis
CALL section_vals_val_get(print_key, "CARTESIAN", l_val=print_cartesian)
ALLOCATE (smatrix(nrow_global, ncol_global))
CALL cp_fm_get_submatrix(mo_localized, smatrix(1:nrow_global, 1:ncol_global))
IF (unit_mat > 0) THEN
NULLIFY (nshell)
NULLIFY (bsgf_symbol)
NULLIFY (l)
NULLIFY (bsgf_symbol)
CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
CALL get_qs_kind_set(qs_kind_set, ncgf=ncgf, nsgf=nsgf)
! Print header, define column widths and string templates
after = 6
before = 4
ncol = INT(56/(before + after + 3))
fmtstr1 = "(T2,A,21X, ( X,I5, X))"
fmtstr2 = "(T2,A,9X, (1X,F . ))"
fmtstr3 = "(T2,A,I5,1X,I5,1X,A,1X,A6, (1X,F . ))"
right = MAX((after - 2), 1)
left = (before + after + 3) - right - 5
IF (print_cartesian) THEN
WRITE (UNIT=unit_mat, FMT="(T2,A,16X,A)") "WS|", "Wannier states in the cartesian AO basis"
ELSE
WRITE (UNIT=unit_mat, FMT="(T2,A,16X,A)") "WS|", "Wannier states in the spherical AO basis"
END IF
WRITE (UNIT=fmtstr1(11:12), FMT="(I2)") ncol
WRITE (UNIT=fmtstr1(14:15), FMT="(I2)") left
WRITE (UNIT=fmtstr1(21:22), FMT="(I2)") right
WRITE (UNIT=fmtstr2(10:11), FMT="(I2)") ncol
WRITE (UNIT=fmtstr2(17:18), FMT="(I2)") before + after + 2
WRITE (UNIT=fmtstr2(20:21), FMT="(I2)") after
WRITE (UNIT=fmtstr3(27:28), FMT="(I2)") ncol
WRITE (UNIT=fmtstr3(34:35), FMT="(I2)") before + after + 2
WRITE (UNIT=fmtstr3(37:38), FMT="(I2)") after
! get MO coefficients in terms of contracted cartesian functions
IF (print_cartesian) THEN
ALLOCATE (cmatrix(ncgf, ncgf))
cmatrix = 0.0_dp
! Transform spherical to Cartesian AO basis
icgf = 1
isgf = 1
DO iatom = 1, natom
NULLIFY (orb_basis_set, dftb_parameter)
CALL get_atomic_kind(particle_set(iatom)%atomic_kind, kind_number=ikind)
CALL get_qs_kind(qs_kind_set(ikind), &
basis_set=orb_basis_set, &
dftb_parameter=dftb_parameter)
IF (ASSOCIATED(orb_basis_set)) THEN
CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
nset=nset, &
nshell=nshell, &
l=l)
DO iset = 1, nset
DO ishell = 1, nshell(iset)
lshell = l(ishell, iset)
CALL dgemm("T", "N", nco(lshell), ncol_global, nso(lshell), 1.0_dp, &
orbtramat(lshell)%c2s, nso(lshell), &
smatrix(isgf, 1), nsgf, 0.0_dp, &
cmatrix(icgf, 1), ncgf)
icgf = icgf + nco(lshell)
isgf = isgf + nso(lshell)
END DO
END DO
ELSE IF (ASSOCIATED(dftb_parameter)) THEN
CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
DO ishell = 1, lmax + 1
lshell = ishell - 1
CALL dgemm("T", "N", nco(lshell), nsgf, nso(lshell), 1.0_dp, &
orbtramat(lshell)%c2s, nso(lshell), &
smatrix(isgf, 1), nsgf, 0.0_dp, &
cmatrix(icgf, 1), ncgf)
icgf = icgf + nco(lshell)
isgf = isgf + nso(lshell)
END DO
ELSE
! assume atom without basis set
END IF
END DO ! iatom
END IF
! Print to file
DO icol = 1, ncol_global, ncol
from = icol
to = MIN((from + ncol - 1), ncol_global)
WRITE (UNIT=unit_mat, FMT="(T2,A)") "WS|"
WRITE (UNIT=unit_mat, FMT=fmtstr1) "WS|", (jcol, jcol=from, to)
WRITE (UNIT=unit_mat, FMT=fmtstr2) "WS| Energies", &
(WannierCentres%WannierHamDiag(states(jcol)), jcol=from, to)
WRITE (UNIT=unit_mat, FMT="(T2,A)") "WS|"
irow = 1
DO iatom = 1, natom
IF (iatom /= 1) WRITE (UNIT=unit_mat, FMT="(T2,A)") "WS|"
NULLIFY (orb_basis_set, dftb_parameter)
CALL get_atomic_kind(particle_set(iatom)%atomic_kind, &
element_symbol=element_symbol, kind_number=ikind)
CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, &
dftb_parameter=dftb_parameter)
IF (print_cartesian) THEN
NULLIFY (bcgf_symbol)
IF (ASSOCIATED(orb_basis_set)) THEN
CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
nset=nset, &
nshell=nshell, &
l=l, &
cgf_symbol=bcgf_symbol)
icgf = 1
DO iset = 1, nset
DO ishell = 1, nshell(iset)
lshell = l(ishell, iset)
DO ico = 1, nco(lshell)
WRITE (UNIT=unit_mat, FMT=fmtstr3) &
"WS|", irow, iatom, ADJUSTR(element_symbol), bcgf_symbol(icgf), &
(cmatrix(irow, jcol), jcol=from, to)
icgf = icgf + 1
irow = irow + 1
END DO
END DO
END DO
ELSE IF (ASSOCIATED(dftb_parameter)) THEN
CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
icgf = 1
DO ishell = 1, lmax + 1
lshell = ishell - 1
DO ico = 1, nco(lshell)
symbol = cgf_symbol(1, indco(1:3, icgf))
symbol(1:2) = " "
WRITE (UNIT=unit_mat, FMT=fmtstr3) &
"WS|", irow, iatom, ADJUSTR(element_symbol), symbol, &
(cmatrix(irow, jcol), jcol=from, to)
icgf = icgf + 1
irow = irow + 1
END DO
END DO
ELSE
! assume atom without basis set
END IF
ELSE !print in spherical AO basis
IF (ASSOCIATED(orb_basis_set)) THEN
CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
nset=nset, &
nshell=nshell, &
l=l, &
sgf_symbol=bsgf_symbol)
isgf = 1
DO iset = 1, nset
DO ishell = 1, nshell(iset)
lshell = l(ishell, iset)
DO iso = 1, nso(lshell)
WRITE (UNIT=unit_mat, FMT=fmtstr3) &
"WS|", irow, iatom, ADJUSTR(element_symbol), bsgf_symbol(isgf), &
(smatrix(irow, jcol), jcol=from, to)
isgf = isgf + 1
irow = irow + 1
END DO
END DO
END DO
ELSE IF (ASSOCIATED(dftb_parameter)) THEN
CALL get_dftb_atom_param(dftb_parameter, lmax=lmax)
isgf = 1
DO ishell = 1, lmax + 1
lshell = ishell - 1
DO iso = 1, nso(lshell)
symbol = sgf_symbol(1, lshell, -lshell + iso - 1)
symbol(1:2) = " "
WRITE (UNIT=unit_mat, FMT=fmtstr3) &
"WS|", irow, iatom, ADJUSTR(element_symbol), symbol, &
(smatrix(irow, jcol), jcol=from, to)
isgf = isgf + 1
irow = irow + 1
END DO
END DO
ELSE
! assume atom without basis set
END IF
END IF ! print cartesian
END DO ! iatom
END DO ! icol
WRITE (UNIT=unit_mat, FMT="(T2,A)") "WS|"
IF (print_cartesian) THEN
DEALLOCATE (cmatrix)
END IF
END IF ! output Wannier states in AO
DEALLOCATE (smatrix)
CALL cp_print_key_finished_output(unit_mat, logger, loc_print_section, &
"WANNIER_STATES")
CALL timestop(handle)
END SUBROUTINE construct_wannier_states
END MODULE wannier_states