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qs_linres_epr_utils.F
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qs_linres_epr_utils.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 g tensor calculation by dfpt
!> Initialization of the epr_env, creation of the special neighbor lists
!> Perturbation Hamiltonians by application of the p and rxp oprtators to psi0
!> Write output
!> Deallocate everything
!> \note
!> The psi0 should be localized
!> the Sebastiani method works within the assumption that the orbitals are
!> completely contained in the simulation box
!> \par History
!> created 07-2005 [MI]
!> \author MI
! **************************************************************************************************
MODULE qs_linres_epr_utils
USE atomic_kind_types, ONLY: atomic_kind_type
USE cell_types, ONLY: cell_type
USE cp_control_types, ONLY: dft_control_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type
USE kinds, ONLY: dp
USE mathconstants, ONLY: fourpi,&
twopi
USE particle_types, ONLY: particle_type
USE physcon, ONLY: a_fine,&
e_gfactor
USE pw_env_types, ONLY: pw_env_get,&
pw_env_type
USE pw_pool_types, ONLY: pw_pool_type
USE pw_types, ONLY: pw_c1d_gs_type,&
pw_r3d_rs_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_kind_types, ONLY: qs_kind_type
USE qs_linres_types, ONLY: deallocate_nablavks_atom_set,&
epr_env_type,&
init_nablavks_atom_set,&
linres_control_type,&
nablavks_atom_type,&
set_epr_env
USE qs_matrix_pools, ONLY: qs_matrix_pools_type
USE qs_mo_types, ONLY: mo_set_type
USE qs_rho_atom_types, ONLY: deallocate_rho_atom_set
USE qs_rho_types, ONLY: qs_rho_clear,&
qs_rho_create,&
qs_rho_set
USE scf_control_types, ONLY: scf_control_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
PUBLIC :: epr_env_cleanup, epr_env_init
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_linres_epr_utils'
CONTAINS
! **************************************************************************************************
!> \brief Initialize the epr environment
!> \param epr_env ...
!> \param qs_env ...
!> \par History
!> 07.2006 created [MI]
!> \author MI
! **************************************************************************************************
SUBROUTINE epr_env_init(epr_env, qs_env)
!
TYPE(epr_env_type) :: epr_env
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'epr_env_init'
INTEGER :: handle, i_B, idir, ispin, n_mo(2), nao, &
natom, nmoloc, nspins, output_unit
LOGICAL :: gapw
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cell_type), POINTER :: cell
TYPE(cp_logger_type), POINTER :: logger
TYPE(dft_control_type), POINTER :: dft_control
TYPE(linres_control_type), POINTER :: linres_control
TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
TYPE(nablavks_atom_type), DIMENSION(:), POINTER :: nablavks_atom_set
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(pw_c1d_gs_type), DIMENSION(:), POINTER :: rho_g
TYPE(pw_env_type), POINTER :: pw_env
TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rho_r
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(qs_matrix_pools_type), POINTER :: mpools
TYPE(scf_control_type), POINTER :: scf_control
TYPE(section_vals_type), POINTER :: lr_section
CALL timeset(routineN, handle)
NULLIFY (atomic_kind_set, qs_kind_set, cell, dft_control, linres_control, scf_control)
NULLIFY (logger, mos, mpools, particle_set)
NULLIFY (auxbas_pw_pool, pw_env)
NULLIFY (nablavks_atom_set)
n_mo(1:2) = 0
nao = 0
nmoloc = 0
logger => cp_get_default_logger()
lr_section => section_vals_get_subs_vals(qs_env%input, "PROPERTIES%LINRES")
output_unit = cp_print_key_unit_nr(logger, lr_section, "PRINT%PROGRAM_RUN_INFO", &
extension=".linresLog")
CALL epr_env_cleanup(epr_env)
IF (output_unit > 0) THEN
WRITE (output_unit, "(/,T20,A,/)") "*** Start EPR g tensor calculation ***"
WRITE (output_unit, "(T10,A,/)") "Initialization of the EPR environment"
END IF
CALL get_qs_env(qs_env=qs_env, &
atomic_kind_set=atomic_kind_set, &
qs_kind_set=qs_kind_set, &
cell=cell, &
dft_control=dft_control, &
linres_control=linres_control, &
mos=mos, &
mpools=mpools, &
particle_set=particle_set, &
pw_env=pw_env, &
scf_control=scf_control)
!
! Check if restat also psi0 should be restarted
!IF(epr_env%restart_epr .AND. scf_control%density_guess/=restart_guess)THEN
! CPABORT("restart_epr requires density_guess=restart")
!ENDIF
!
! check that the psi0 are localized and you have all the centers
CPASSERT(linres_control%localized_psi0)
IF (output_unit > 0) THEN
WRITE (output_unit, '(A)') &
' To get EPR parameters within PBC you need localized zero order orbitals '
END IF
gapw = dft_control%qs_control%gapw
nspins = dft_control%nspins
natom = SIZE(particle_set, 1)
!
! Conversion factors
! Magical constant twopi/cell%deth just like in NMR shift (basically undo scale_fac in qs_linres_nmr_current.F)
epr_env%g_free_factor = -1.0_dp*e_gfactor
epr_env%g_zke_factor = e_gfactor*(a_fine)**2
epr_env%g_so_factor = (a_fine)**2*(-1.0_dp*e_gfactor - 1.0_dp)/2.0_dp*twopi/cell%deth
epr_env%g_so_factor_gapw = (a_fine)**2*(-1.0_dp*e_gfactor - 1.0_dp)/2.0_dp
! * 2 because B_ind = 2 * B_beta
epr_env%g_soo_factor = 2.0_dp*fourpi*(a_fine)**2*twopi/cell%deth
! 2 * 2 * 1/4 * e^2 / m * a_0^2 * 2/3 * mu_0 / (omega * 1e-30 )
epr_env%g_soo_chicorr_factor = 2.0/3.0_dp*fourpi*(a_fine)**2/cell%deth
!
! If the current density on the grid needs to be stored
CALL pw_env_get(pw_env, auxbas_pw_pool=auxbas_pw_pool)
!
! Initialize local current density if GAPW calculation
IF (gapw) THEN
CALL init_nablavks_atom_set(nablavks_atom_set, atomic_kind_set, qs_kind_set, nspins)
CALL set_epr_env(epr_env=epr_env, &
nablavks_atom_set=nablavks_atom_set)
END IF
!
! Bind
ALLOCATE (epr_env%bind_set(3, 3))
DO i_B = 1, 3
DO idir = 1, 3
NULLIFY (epr_env%bind_set(idir, i_B)%rho, rho_r, rho_g)
ALLOCATE (epr_env%bind_set(idir, i_B)%rho)
CALL qs_rho_create(epr_env%bind_set(idir, i_B)%rho)
ALLOCATE (rho_r(1), rho_g(1))
CALL auxbas_pw_pool%create_pw(rho_r(1))
CALL auxbas_pw_pool%create_pw(rho_g(1))
CALL qs_rho_set(epr_env%bind_set(idir, i_B)%rho, rho_r=rho_r, rho_g=rho_g)
END DO
END DO
! Nabla_V_ks
ALLOCATE (epr_env%nablavks_set(3, dft_control%nspins))
DO idir = 1, 3
DO ispin = 1, nspins
NULLIFY (epr_env%nablavks_set(idir, ispin)%rho, rho_r, rho_g)
ALLOCATE (epr_env%nablavks_set(idir, ispin)%rho)
CALL qs_rho_create(epr_env%nablavks_set(idir, ispin)%rho)
ALLOCATE (rho_r(1), rho_g(1))
CALL auxbas_pw_pool%create_pw(rho_r(1))
CALL auxbas_pw_pool%create_pw(rho_g(1))
CALL qs_rho_set(epr_env%nablavks_set(idir, ispin)%rho, &
rho_r=rho_r, rho_g=rho_g)
END DO
END DO
! Initialize the g tensor components
ALLOCATE (epr_env%g_total(3, 3))
ALLOCATE (epr_env%g_so(3, 3))
ALLOCATE (epr_env%g_soo(3, 3))
epr_env%g_total = 0.0_dp
epr_env%g_zke = 0.0_dp
epr_env%g_so = 0.0_dp
epr_env%g_soo = 0.0_dp
CALL cp_print_key_finished_output(output_unit, logger, lr_section,&
& "PRINT%PROGRAM_RUN_INFO")
CALL timestop(handle)
END SUBROUTINE epr_env_init
! **************************************************************************************************
!> \brief Deallocate the epr environment
!> \param epr_env ...
!> \par History
!> 07.2005 created [MI]
!> \author MI
! **************************************************************************************************
SUBROUTINE epr_env_cleanup(epr_env)
TYPE(epr_env_type) :: epr_env
INTEGER :: i_B, idir, ispin
! nablavks_set
IF (ASSOCIATED(epr_env%nablavks_set)) THEN
DO ispin = 1, SIZE(epr_env%nablavks_set, 2)
DO idir = 1, SIZE(epr_env%nablavks_set, 1)
CALL qs_rho_clear(epr_env%nablavks_set(idir, ispin)%rho)
DEALLOCATE (epr_env%nablavks_set(idir, ispin)%rho)
END DO
END DO
DEALLOCATE (epr_env%nablavks_set)
END IF
! nablavks_atom_set
IF (ASSOCIATED(epr_env%nablavks_atom_set)) THEN
CALL deallocate_nablavks_atom_set(epr_env%nablavks_atom_set)
END IF
! vks_atom_set
IF (ASSOCIATED(epr_env%vks_atom_set)) THEN
CALL deallocate_rho_atom_set(epr_env%vks_atom_set)
END IF
! bind_set
IF (ASSOCIATED(epr_env%bind_set)) THEN
DO i_B = 1, SIZE(epr_env%bind_set, 2)
DO idir = 1, SIZE(epr_env%bind_set, 1)
CALL qs_rho_clear(epr_env%bind_set(idir, i_B)%rho)
DEALLOCATE (epr_env%bind_set(idir, i_B)%rho)
END DO
END DO
DEALLOCATE (epr_env%bind_set)
END IF
! bind_atom_set
IF (ASSOCIATED(epr_env%bind_atom_set)) THEN
DEALLOCATE (epr_env%bind_atom_set)
END IF
! g_total
IF (ASSOCIATED(epr_env%g_total)) THEN
DEALLOCATE (epr_env%g_total)
END IF
! g_so
IF (ASSOCIATED(epr_env%g_so)) THEN
DEALLOCATE (epr_env%g_so)
END IF
! g_soo
IF (ASSOCIATED(epr_env%g_soo)) THEN
DEALLOCATE (epr_env%g_soo)
END IF
END SUBROUTINE epr_env_cleanup
END MODULE qs_linres_epr_utils