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|
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2018 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Type definitiona for linear response calculations
!> \author MI
! **************************************************************************************************
MODULE qs_linres_types
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_array_utils, ONLY: cp_2d_i_p_type,&
cp_2d_r_p_type
USE cp_fm_types, ONLY: cp_fm_p_type
USE dbcsr_api, ONLY: dbcsr_p_type
USE kinds, ONLY: dp
USE qs_grid_atom, ONLY: grid_atom_type
USE qs_harmonics_atom, ONLY: harmonics_atom_type
USE qs_kind_types, ONLY: get_qs_kind,&
qs_kind_type
USE qs_loc_types, ONLY: qs_loc_env_new_type,&
qs_loc_env_release
USE qs_rho_atom_types, ONLY: rho_atom_coeff,&
rho_atom_type
USE qs_rho_types, ONLY: qs_rho_p_type,&
qs_rho_release
USE realspace_grid_types, ONLY: realspace_grid_p_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
!****s* qs_linres_types/linres_control_type
! **************************************************************************************************
!> \brief General settings for linear response calculations
!> \param property which quantity is to be calculated by LR
!> \param opt_method method to optimize the psi1 by minimization of the second order term of the energy
!> \param preconditioner which kind of preconditioner should be used, if any
!> \param localized_psi 0 : don't use the canonical psi0, but the maximally localized wavefunctions
!> \param do_kernel the kernel is zero if the rho1 is zero as for the magnetic field perturbation
!> \param tolerance convergence criterion for the optimization of the psi1
!> \author MI
! **************************************************************************************************
TYPE linres_control_type
INTEGER :: ref_count
INTEGER :: property
INTEGER :: preconditioner_type
INTEGER :: restart_every
REAL(dp) :: energy_gap
INTEGER :: max_iter
LOGICAL :: localized_psi0
LOGICAL :: do_kernel
LOGICAL :: converged
LOGICAL :: linres_restart
LOGICAL :: lr_triplet
REAL(KIND=dp) :: eps
TYPE(qs_loc_env_new_type), POINTER :: qs_loc_env
CHARACTER(LEN=8) :: flag
END TYPE linres_control_type
!****s* qs_linres_types/current_env_type
! **************************************************************************************************
!> \param ref_coun t
!> \param full_nmr true if the full correction is calculated
!> \param simplenmr_done , fullnmr_done : flags that indicate what has been
!> already calculated: used for restart
!> \param centers_set centers of the maximally localized psi0
!> \param spreads_set spreads of the maximally localized psi0
!> \param p_psi 0 : full matrixes, operator p applied to psi0
!> \param rxp_psi 0 : full matrixes, operator (r-d)xp applied to psi0
!> \param psi 1_p : response wavefunctions to the perturbation given by
!> H1=p (xyz) applied to psi0
!> \param psi 1_rxp : response wavefunctions to the perturbation given by
!> H1=(r-d_i)xp applied to psi0_i where d_i is the center
!> \param psi 1_D : response wavefunctions to the perturbation given by
!> H1=(d_j-d_i)xp applied to psi0_i where d_i is the center
!> and d_j is the center of psi0_j and psi1_D_j is the result
!> This operator has to be used in nstate scf calculations,
!> one for each psi1_D_j vector
!> \param chemical_shift the tensor for each atom
!> \param chi_tensor the susceptibility tensor
!> \param jrho 1_set : current density on the global grid, if gapw this is only the soft part
!> \param jrho 1_atom_set : current density on the local atomic grids (only if gapw)
!> \author MI
! **************************************************************************************************
TYPE realspaces_grid_p_type
TYPE(realspace_grid_p_type), DIMENSION(:), POINTER :: rs
END TYPE realspaces_grid_p_type
TYPE current_env_type
LOGICAL :: full, simple_done(6), simple_converged(6), do_qmmm
LOGICAL :: use_old_gauge_atom, chi_pbc, do_selected_states, &
gauge_init, all_pert_op_done
LOGICAL, DIMENSION(:, :), POINTER :: full_done
INTEGER :: ref_count, nao, nstates(2), gauge, orb_center, nbr_center(2)
INTEGER, DIMENSION(:), POINTER :: list_cubes, selected_states_on_atom_list
INTEGER, DIMENSION(:, :, :), POINTER :: statetrueindex
CHARACTER(LEN=30) :: gauge_name, orb_center_name
REAL(dp) :: chi_tensor(3, 3, 2), chi_tensor_loc(3, 3, 2), gauge_atom_radius
REAL(dp) :: selected_states_atom_radius
REAL(dp), DIMENSION(:, :), POINTER :: basisfun_center
TYPE(cp_2d_i_p_type), DIMENSION(:), POINTER :: center_list
TYPE(cp_2d_r_p_type), DIMENSION(:), POINTER :: centers_set
TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: psi1_p, psi1_rxp, psi1_D, p_psi0, rxp_psi0
TYPE(jrho_atom_type), DIMENSION(:), POINTER :: jrho1_atom_set
TYPE(qs_rho_p_type), DIMENSION(:), POINTER :: jrho1_set
TYPE(realspace_grid_p_type), DIMENSION(:), POINTER :: rs_buf
TYPE(realspaces_grid_p_type), DIMENSION(:), POINTER :: rs_gauge
!
TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: psi0_order
END TYPE current_env_type
!*********************************************************************************************************
! \param type for polarizability calculation using Berry operator
TYPE polar_env_type
INTEGER :: ref_count
LOGICAL :: do_raman
REAL(dp), DIMENSION(:, :), POINTER :: polar
TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: psi1_dBerry, dBerry_psi0, mo_derivs
END TYPE polar_env_type
! *********************************************************************************************************
TYPE issc_env_type
INTEGER :: ref_count
INTEGER :: issc_natms
INTEGER, DIMENSION(:), POINTER :: issc_on_atom_list
LOGICAL :: interpolate_issc
LOGICAL :: do_fc, do_sd, do_pso, do_dso
REAL(dp) :: issc_gapw_radius, issc_factor, issc_factor_gapw
REAL(dp), DIMENSION(:, :, :, :, :), POINTER :: issc, issc_loc
TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: psi1_efg, psi1_pso, efg_psi0, pso_psi0, dso_psi0, psi1_dso !last two not needed
TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: psi1_fc
TYPE(cp_fm_p_type), DIMENSION(:), POINTER :: fc_psi0
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_efg, matrix_pso, matrix_dso, matrix_fc
END TYPE issc_env_type
! *********************************************************************************************************
TYPE nmr_env_type
INTEGER :: ref_count, n_nics
INTEGER, DIMENSION(:), POINTER :: cs_atom_list
INTEGER, DIMENSION(:), POINTER :: do_calc_cs_atom
LOGICAL :: do_nics, interpolate_shift
REAL(dp) :: shift_gapw_radius, shift_factor, shift_factor_gapw, chi_factor, &
chi_SI2shiftppm, chi_SI2ppmcgs
REAL(dp), DIMENSION(:, :), POINTER :: r_nics
REAL(dp), DIMENSION(:, :, :), POINTER :: chemical_shift, chemical_shift_loc, &
chemical_shift_nics_loc, chemical_shift_nics
END TYPE nmr_env_type
! **************************************************************************************************
TYPE epr_env_type
INTEGER :: ref_count
REAL(dp) :: g_free_factor, g_soo_chicorr_factor, g_soo_factor, &
g_so_factor, g_so_factor_gapw, g_zke_factor, g_zke
REAL(dp), DIMENSION(:, :), POINTER :: g_total, g_so, g_soo
TYPE(qs_rho_p_type), DIMENSION(:, :), POINTER :: nablavks_set
TYPE(nablavks_atom_type), DIMENSION(:), POINTER :: nablavks_atom_set
TYPE(qs_rho_p_type), DIMENSION(:, :), POINTER :: bind_set
TYPE(rho_atom_coeff), DIMENSION(:, :), POINTER :: bind_atom_set
TYPE(rho_atom_type), DIMENSION(:), POINTER :: vks_atom_set
END TYPE epr_env_type
! **************************************************************************************************
TYPE nablavks_atom_type
TYPE(rho_atom_coeff), DIMENSION(:, :), &
POINTER :: nablavks_vec_rad_h, &
nablavks_vec_rad_s
END TYPE nablavks_atom_type
! **************************************************************************************************
TYPE jrho_atom_p_type
TYPE(jrho_atom_type), POINTER :: jrho_atom
END TYPE jrho_atom_p_type
! **************************************************************************************************
TYPE jrho_atom_type
TYPE(rho_atom_coeff), DIMENSION(:), &
POINTER :: cjc_h, cjc_s, cjc0_h, cjc0_s
TYPE(rho_atom_coeff), DIMENSION(:), &
POINTER :: cjc_ii_h, cjc_ii_s
TYPE(rho_atom_coeff), DIMENSION(:), &
POINTER :: cjc_iii_h, cjc_iii_s
TYPE(rho_atom_coeff), DIMENSION(:, :), &
POINTER :: jrho_vec_rad_h, &
jrho_vec_rad_s
TYPE(rho_atom_coeff), DIMENSION(:), &
POINTER :: jrho_h, jrho_s
TYPE(rho_atom_coeff), DIMENSION(:), &
POINTER :: jrho_a_h, jrho_a_s
TYPE(rho_atom_coeff), DIMENSION(:), &
POINTER :: jrho_b_h, jrho_b_s
TYPE(rho_atom_coeff), DIMENSION(:), &
POINTER :: jrho_a_h_ii, jrho_a_s_ii
TYPE(rho_atom_coeff), DIMENSION(:), &
POINTER :: jrho_b_h_ii, jrho_b_s_ii
TYPE(rho_atom_coeff), DIMENSION(:), &
POINTER :: jrho_a_h_iii, jrho_a_s_iii
TYPE(rho_atom_coeff), DIMENSION(:), &
POINTER :: jrho_b_h_iii, jrho_b_s_iii
END TYPE jrho_atom_type
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_linres_types'
! *** Public data types ***
PUBLIC :: linres_control_type, &
nmr_env_type, issc_env_type, jrho_atom_type, &
epr_env_type, &
nablavks_atom_type, current_env_type, &
realspaces_grid_p_type, polar_env_type
! *** Public subroutines ***
PUBLIC :: allocate_jrho_atom_rad, deallocate_jrho_atom_set, get_nmr_env, &
get_current_env, allocate_jrho_coeff, &
init_jrho_atom_set, init_nablavks_atom_set, linres_control_create, &
linres_control_retain, linres_control_release, &
set_epr_env, deallocate_nablavks_atom_set, &
set2zero_jrho_atom_rad, get_epr_env, &
nmr_env_create, epr_env_create, current_env_create, get_issc_env, &
set_current_env, issc_env_create, get_polar_env, &
polar_env_create
CONTAINS
! **************************************************************************************************
!> \brief ...
!> \param linres_control ...
! **************************************************************************************************
SUBROUTINE linres_control_create(linres_control)
TYPE(linres_control_type), POINTER :: linres_control
CHARACTER(len=*), PARAMETER :: routineN = 'linres_control_create', &
routineP = moduleN//':'//routineN
CPASSERT(.NOT. ASSOCIATED(linres_control))
ALLOCATE (linres_control)
linres_control%ref_count = 1
NULLIFY (linres_control%qs_loc_env)
linres_control%property = HUGE(0) !is that used?
linres_control%preconditioner_type = HUGE(0)
linres_control%restart_every = HUGE(0)
linres_control%energy_gap = HUGE(0.0_dp)
linres_control%max_iter = HUGE(0)
linres_control%localized_psi0 = .FALSE.
linres_control%converged = .FALSE.
linres_control%linres_restart = .FALSE.
linres_control%eps = HUGE(0.0_dp)
linres_control%flag = ""
linres_control%do_kernel = .FALSE.
linres_control%lr_triplet = .FALSE.
END SUBROUTINE linres_control_create
! **************************************************************************************************
!> \brief ...
!> \param linres_control ...
! **************************************************************************************************
SUBROUTINE linres_control_release(linres_control)
TYPE(linres_control_type), POINTER :: linres_control
CHARACTER(len=*), PARAMETER :: routineN = 'linres_control_release', &
routineP = moduleN//':'//routineN
IF (ASSOCIATED(linres_control)) THEN
CPASSERT(linres_control%ref_count > 0)
linres_control%ref_count = linres_control%ref_count-1
IF (linres_control%ref_count < 1) THEN
IF (ASSOCIATED(linres_control%qs_loc_env)) THEN
CALL qs_loc_env_release(linres_control%qs_loc_env)
END IF
DEALLOCATE (linres_control)
END IF
END IF
NULLIFY (linres_control)
END SUBROUTINE linres_control_release
! **************************************************************************************************
!> \brief ...
!> \param linres_control ...
! **************************************************************************************************
SUBROUTINE linres_control_retain(linres_control)
TYPE(linres_control_type), POINTER :: linres_control
CHARACTER(len=*), PARAMETER :: routineN = 'linres_control_retain', &
routineP = moduleN//':'//routineN
CPASSERT(ASSOCIATED(linres_control))
CPASSERT(linres_control%ref_count > 0)
linres_control%ref_count = linres_control%ref_count+1
END SUBROUTINE linres_control_retain
! **************************************************************************************************
!> \brief ...
!> \param current_env ...
! **************************************************************************************************
SUBROUTINE current_env_create(current_env)
TYPE(current_env_type) :: current_env
CHARACTER(len=*), PARAMETER :: routineN = 'current_env_create', &
routineP = moduleN//':'//routineN
CPASSERT(current_env%ref_count == 0)
current_env%ref_count = 1
current_env%nao = HUGE(1)
current_env%gauge = HUGE(1)
current_env%orb_center = HUGE(1)
current_env%nstates(:) = HUGE(1)
current_env%nbr_center(:) = HUGE(1)
current_env%use_old_gauge_atom = .TRUE.
current_env%chi_pbc = .FALSE.
current_env%do_selected_states = .FALSE.
current_env%gauge_init = .FALSE.
NULLIFY (current_env%full_done)
NULLIFY (current_env%list_cubes)
NULLIFY (current_env%statetrueindex)
NULLIFY (current_env%basisfun_center)
NULLIFY (current_env%center_list)
NULLIFY (current_env%centers_set)
NULLIFY (current_env%psi1_p)
NULLIFY (current_env%psi1_rxp)
NULLIFY (current_env%psi1_D)
NULLIFY (current_env%p_psi0)
NULLIFY (current_env%rxp_psi0)
NULLIFY (current_env%jrho1_atom_set)
NULLIFY (current_env%jrho1_set)
NULLIFY (current_env%rs_gauge)
NULLIFY (current_env%rs_buf)
NULLIFY (current_env%selected_states_on_atom_list)
NULLIFY (current_env%psi0_order)
END SUBROUTINE current_env_create
! **************************************************************************************************
!> \brief ...
!> \param nmr_env ...
! **************************************************************************************************
SUBROUTINE nmr_env_create(nmr_env)
TYPE(nmr_env_type) :: nmr_env
CHARACTER(len=*), PARAMETER :: routineN = 'nmr_env_create', routineP = moduleN//':'//routineN
CPASSERT(nmr_env%ref_count == 0)
nmr_env%ref_count = 1
NULLIFY (nmr_env%chemical_shift)
NULLIFY (nmr_env%chemical_shift_loc)
NULLIFY (nmr_env%chemical_shift_nics_loc)
NULLIFY (nmr_env%chemical_shift_nics)
NULLIFY (nmr_env%r_nics)
NULLIFY (nmr_env%cs_atom_list)
NULLIFY (nmr_env%do_calc_cs_atom)
END SUBROUTINE nmr_env_create
! **************************************************************************************************
!> \brief ...
!> \param issc_env ...
! **************************************************************************************************
SUBROUTINE issc_env_create(issc_env)
TYPE(issc_env_type) :: issc_env
CHARACTER(len=*), PARAMETER :: routineN = 'issc_env_create', &
routineP = moduleN//':'//routineN
CPASSERT(issc_env%ref_count == 0)
issc_env%ref_count = 1
NULLIFY (issc_env%issc)
NULLIFY (issc_env%issc_loc)
NULLIFY (issc_env%psi1_efg)
NULLIFY (issc_env%psi1_fc)
NULLIFY (issc_env%psi1_pso)
NULLIFY (issc_env%psi1_dso)
NULLIFY (issc_env%efg_psi0)
NULLIFY (issc_env%pso_psi0)
NULLIFY (issc_env%dso_psi0)
NULLIFY (issc_env%fc_psi0)
NULLIFY (issc_env%matrix_efg)
NULLIFY (issc_env%matrix_pso)
NULLIFY (issc_env%matrix_dso)
NULLIFY (issc_env%matrix_fc)
END SUBROUTINE issc_env_create
! **************************************************************************************************
!> \brief ...
!> \param epr_env ...
! **************************************************************************************************
SUBROUTINE epr_env_create(epr_env)
TYPE(epr_env_type) :: epr_env
CHARACTER(len=*), PARAMETER :: routineN = 'epr_env_create', routineP = moduleN//':'//routineN
CPASSERT(epr_env%ref_count == 0)
epr_env%ref_count = 1
NULLIFY (epr_env%nablavks_set)
NULLIFY (epr_env%nablavks_atom_set)
NULLIFY (epr_env%bind_set)
NULLIFY (epr_env%bind_atom_set)
NULLIFY (epr_env%g_total)
NULLIFY (epr_env%g_so)
NULLIFY (epr_env%g_soo)
NULLIFY (epr_env%vks_atom_set)
END SUBROUTINE epr_env_create
! **************************************************************************************************
!> \brief ...
!> \param current_env ...
!> \param simple_done ...
!> \param simple_converged ...
!> \param full_done ...
!> \param ref_count ...
!> \param nao ...
!> \param nstates ...
!> \param gauge ...
!> \param list_cubes ...
!> \param statetrueindex ...
!> \param gauge_name ...
!> \param basisfun_center ...
!> \param nbr_center ...
!> \param center_list ...
!> \param centers_set ...
!> \param psi1_p ...
!> \param psi1_rxp ...
!> \param psi1_D ...
!> \param p_psi0 ...
!> \param rxp_psi0 ...
!> \param jrho1_atom_set ...
!> \param jrho1_set ...
!> \param chi_tensor ...
!> \param chi_tensor_loc ...
!> \param gauge_atom_radius ...
!> \param rs_gauge ...
!> \param use_old_gauge_atom ...
!> \param chi_pbc ...
!> \param psi0_order ...
! **************************************************************************************************
SUBROUTINE get_current_env(current_env, simple_done, simple_converged, full_done, ref_count, nao, &
nstates, gauge, list_cubes, statetrueindex, gauge_name, basisfun_center, &
nbr_center, center_list, centers_set, psi1_p, psi1_rxp, psi1_D, p_psi0, &
rxp_psi0, jrho1_atom_set, jrho1_set, chi_tensor, &
chi_tensor_loc, gauge_atom_radius, rs_gauge, use_old_gauge_atom, &
chi_pbc, psi0_order)
TYPE(current_env_type), OPTIONAL :: current_env
LOGICAL, OPTIONAL :: simple_done(6), simple_converged(6)
LOGICAL, DIMENSION(:, :), OPTIONAL, POINTER :: full_done
INTEGER, OPTIONAL :: ref_count, nao, nstates(2), gauge
INTEGER, DIMENSION(:), OPTIONAL, POINTER :: list_cubes
INTEGER, DIMENSION(:, :, :), OPTIONAL, POINTER :: statetrueindex
CHARACTER(LEN=30), OPTIONAL :: gauge_name
REAL(dp), DIMENSION(:, :), OPTIONAL, POINTER :: basisfun_center
INTEGER, OPTIONAL :: nbr_center(2)
TYPE(cp_2d_i_p_type), DIMENSION(:), OPTIONAL, &
POINTER :: center_list
TYPE(cp_2d_r_p_type), DIMENSION(:), OPTIONAL, &
POINTER :: centers_set
TYPE(cp_fm_p_type), DIMENSION(:, :), OPTIONAL, &
POINTER :: psi1_p, psi1_rxp, psi1_D, p_psi0, &
rxp_psi0
TYPE(jrho_atom_type), DIMENSION(:), OPTIONAL, &
POINTER :: jrho1_atom_set
TYPE(qs_rho_p_type), DIMENSION(:), OPTIONAL, &
POINTER :: jrho1_set
REAL(dp), INTENT(OUT), OPTIONAL :: chi_tensor(3, 3, 2), &
chi_tensor_loc(3, 3, 2), &
gauge_atom_radius
TYPE(realspaces_grid_p_type), DIMENSION(:), &
OPTIONAL, POINTER :: rs_gauge
LOGICAL, OPTIONAL :: use_old_gauge_atom, chi_pbc
TYPE(cp_fm_p_type), DIMENSION(:), OPTIONAL, &
POINTER :: psi0_order
CHARACTER(len=*), PARAMETER :: routineN = 'get_current_env', &
routineP = moduleN//':'//routineN
!
!
CPASSERT(current_env%ref_count > 0)
IF (PRESENT(simple_done)) simple_done(1:6) = current_env%simple_done(1:6)
IF (PRESENT(simple_converged)) simple_converged(1:6) = current_env%simple_converged(1:6)
IF (PRESENT(full_done)) full_done => current_env%full_done
IF (PRESENT(ref_count)) ref_count = current_env%ref_count
IF (PRESENT(nao)) nao = current_env%nao
IF (PRESENT(nstates)) nstates(1:2) = current_env%nstates(1:2)
IF (PRESENT(gauge)) gauge = current_env%gauge
IF (PRESENT(list_cubes)) list_cubes => current_env%list_cubes
IF (PRESENT(statetrueindex)) statetrueindex => current_env%statetrueindex
IF (PRESENT(gauge_name)) gauge_name = current_env%gauge_name
IF (PRESENT(basisfun_center)) basisfun_center => current_env%basisfun_center
IF (PRESENT(nbr_center)) nbr_center(1:2) = current_env%nbr_center(1:2)
IF (PRESENT(center_list)) center_list => current_env%center_list
IF (PRESENT(centers_set)) centers_set => current_env%centers_set
IF (PRESENT(chi_tensor)) chi_tensor(:, :, :) = current_env%chi_tensor(:, :, :)
IF (PRESENT(chi_tensor_loc)) chi_tensor_loc(:, :, :) = current_env%chi_tensor_loc(:, :, :)
IF (PRESENT(psi1_p)) psi1_p => current_env%psi1_p
IF (PRESENT(psi1_rxp)) psi1_rxp => current_env%psi1_rxp
IF (PRESENT(psi1_D)) psi1_D => current_env%psi1_D
IF (PRESENT(p_psi0)) p_psi0 => current_env%p_psi0
IF (PRESENT(rxp_psi0)) rxp_psi0 => current_env%rxp_psi0
IF (PRESENT(jrho1_atom_set)) jrho1_atom_set => current_env%jrho1_atom_set
IF (PRESENT(jrho1_set)) jrho1_set => current_env%jrho1_set
IF (PRESENT(rs_gauge)) rs_gauge => current_env%rs_gauge
IF (PRESENT(psi0_order)) psi0_order => current_env%psi0_order
IF (PRESENT(chi_pbc)) chi_pbc = current_env%chi_pbc
IF (PRESENT(gauge_atom_radius)) gauge_atom_radius = current_env%gauge_atom_radius
IF (PRESENT(use_old_gauge_atom)) use_old_gauge_atom = current_env%use_old_gauge_atom
END SUBROUTINE get_current_env
! **************************************************************************************************
!> \brief ...
!> \param nmr_env ...
!> \param n_nics ...
!> \param cs_atom_list ...
!> \param do_calc_cs_atom ...
!> \param r_nics ...
!> \param chemical_shift ...
!> \param chemical_shift_loc ...
!> \param chemical_shift_nics_loc ...
!> \param chemical_shift_nics ...
!> \param shift_gapw_radius ...
!> \param do_nics ...
!> \param interpolate_shift ...
! **************************************************************************************************
SUBROUTINE get_nmr_env(nmr_env, n_nics, cs_atom_list, do_calc_cs_atom, &
r_nics, chemical_shift, chemical_shift_loc, &
chemical_shift_nics_loc, chemical_shift_nics, &
shift_gapw_radius, do_nics, interpolate_shift)
TYPE(nmr_env_type) :: nmr_env
INTEGER, INTENT(OUT), OPTIONAL :: n_nics
INTEGER, DIMENSION(:), OPTIONAL, POINTER :: cs_atom_list, do_calc_cs_atom
REAL(dp), DIMENSION(:, :), OPTIONAL, POINTER :: r_nics
REAL(dp), DIMENSION(:, :, :), OPTIONAL, POINTER :: chemical_shift, chemical_shift_loc, &
chemical_shift_nics_loc, &
chemical_shift_nics
REAL(dp), INTENT(OUT), OPTIONAL :: shift_gapw_radius
LOGICAL, INTENT(OUT), OPTIONAL :: do_nics, interpolate_shift
CHARACTER(len=*), PARAMETER :: routineN = 'get_nmr_env', routineP = moduleN//':'//routineN
CPASSERT(nmr_env%ref_count > 0)
IF (PRESENT(n_nics)) n_nics = nmr_env%n_nics
IF (PRESENT(cs_atom_list)) cs_atom_list => nmr_env%cs_atom_list
IF (PRESENT(do_calc_cs_atom)) do_calc_cs_atom => nmr_env%do_calc_cs_atom
IF (PRESENT(chemical_shift)) chemical_shift => nmr_env%chemical_shift
IF (PRESENT(chemical_shift_loc)) chemical_shift_loc => nmr_env%chemical_shift_loc
IF (PRESENT(chemical_shift_nics)) chemical_shift_nics => nmr_env%chemical_shift_nics
IF (PRESENT(r_nics)) r_nics => nmr_env%r_nics
IF (PRESENT(chemical_shift_nics_loc)) chemical_shift_nics_loc => nmr_env%chemical_shift_nics_loc
IF (PRESENT(shift_gapw_radius)) shift_gapw_radius = nmr_env%shift_gapw_radius
IF (PRESENT(do_nics)) do_nics = nmr_env%do_nics
IF (PRESENT(interpolate_shift)) interpolate_shift = nmr_env%interpolate_shift
END SUBROUTINE get_nmr_env
! **************************************************************************************************
!> \brief ...
!> \param issc_env ...
!> \param issc_on_atom_list ...
!> \param issc_gapw_radius ...
!> \param issc_loc ...
!> \param do_fc ...
!> \param do_sd ...
!> \param do_pso ...
!> \param do_dso ...
!> \param issc ...
!> \param interpolate_issc ...
!> \param psi1_efg ...
!> \param psi1_pso ...
!> \param psi1_dso ...
!> \param psi1_fc ...
!> \param efg_psi0 ...
!> \param pso_psi0 ...
!> \param dso_psi0 ...
!> \param fc_psi0 ...
!> \param matrix_efg ...
!> \param matrix_pso ...
!> \param matrix_dso ...
!> \param matrix_fc ...
! **************************************************************************************************
SUBROUTINE get_issc_env(issc_env, issc_on_atom_list, issc_gapw_radius, issc_loc, &
do_fc, do_sd, do_pso, do_dso, &
issc, interpolate_issc, psi1_efg, psi1_pso, psi1_dso, psi1_fc, efg_psi0, pso_psi0, dso_psi0, fc_psi0, &
matrix_efg, matrix_pso, matrix_dso, matrix_fc)
TYPE(issc_env_type) :: issc_env
INTEGER, DIMENSION(:), OPTIONAL, POINTER :: issc_on_atom_list
REAL(dp), OPTIONAL :: issc_gapw_radius
REAL(dp), DIMENSION(:, :, :, :, :), OPTIONAL, &
POINTER :: issc_loc
LOGICAL, OPTIONAL :: do_fc, do_sd, do_pso, do_dso
REAL(dp), DIMENSION(:, :, :, :, :), OPTIONAL, &
POINTER :: issc
LOGICAL, OPTIONAL :: interpolate_issc
TYPE(cp_fm_p_type), DIMENSION(:, :), OPTIONAL, &
POINTER :: psi1_efg, psi1_pso, psi1_dso
TYPE(cp_fm_p_type), DIMENSION(:), OPTIONAL, &
POINTER :: psi1_fc
TYPE(cp_fm_p_type), DIMENSION(:, :), OPTIONAL, &
POINTER :: efg_psi0, pso_psi0, dso_psi0
TYPE(cp_fm_p_type), DIMENSION(:), OPTIONAL, &
POINTER :: fc_psi0
TYPE(dbcsr_p_type), DIMENSION(:), OPTIONAL, &
POINTER :: matrix_efg, matrix_pso, matrix_dso, &
matrix_fc
CHARACTER(len=*), PARAMETER :: routineN = 'get_issc_env', routineP = moduleN//':'//routineN
CPASSERT(issc_env%ref_count > 0)
IF (PRESENT(issc_on_atom_list)) issc_on_atom_list => issc_env%issc_on_atom_list
IF (PRESENT(issc_gapw_radius)) issc_gapw_radius = issc_env%issc_gapw_radius
IF (PRESENT(issc_loc)) issc_loc => issc_env%issc_loc
IF (PRESENT(issc)) issc => issc_env%issc
IF (PRESENT(interpolate_issc)) interpolate_issc = issc_env%interpolate_issc
IF (PRESENT(psi1_efg)) psi1_efg => issc_env%psi1_efg
IF (PRESENT(psi1_pso)) psi1_pso => issc_env%psi1_pso
IF (PRESENT(psi1_dso)) psi1_dso => issc_env%psi1_dso
IF (PRESENT(psi1_fc)) psi1_fc => issc_env%psi1_fc
IF (PRESENT(efg_psi0)) efg_psi0 => issc_env%efg_psi0
IF (PRESENT(pso_psi0)) pso_psi0 => issc_env%pso_psi0
IF (PRESENT(dso_psi0)) dso_psi0 => issc_env%dso_psi0
IF (PRESENT(fc_psi0)) fc_psi0 => issc_env%fc_psi0
IF (PRESENT(matrix_efg)) matrix_efg => issc_env%matrix_efg
IF (PRESENT(matrix_pso)) matrix_pso => issc_env%matrix_pso
IF (PRESENT(matrix_fc)) matrix_fc => issc_env%matrix_fc
IF (PRESENT(matrix_dso)) matrix_dso => issc_env%matrix_dso
IF (PRESENT(do_fc)) do_fc = issc_env%do_fc
IF (PRESENT(do_sd)) do_sd = issc_env%do_sd
IF (PRESENT(do_pso)) do_pso = issc_env%do_pso
IF (PRESENT(do_dso)) do_dso = issc_env%do_dso
END SUBROUTINE get_issc_env
! **************************************************************************************************
!> \brief ...
!> \param current_env ...
!> \param jrho1_atom_set ...
!> \param jrho1_set ...
! **************************************************************************************************
SUBROUTINE set_current_env(current_env, jrho1_atom_set, jrho1_set)
TYPE(current_env_type) :: current_env
TYPE(jrho_atom_type), DIMENSION(:), OPTIONAL, &
POINTER :: jrho1_atom_set
TYPE(qs_rho_p_type), DIMENSION(:), OPTIONAL, &
POINTER :: jrho1_set
CHARACTER(len=*), PARAMETER :: routineN = 'set_current_env', &
routineP = moduleN//':'//routineN
INTEGER :: idir
CPASSERT(current_env%ref_count > 0)
IF (PRESENT(jrho1_atom_set)) THEN
IF (ASSOCIATED(current_env%jrho1_atom_set)) THEN
CALL deallocate_jrho_atom_set(current_env%jrho1_atom_set)
ENDIF
current_env%jrho1_atom_set => jrho1_atom_set
END IF
IF (PRESENT(jrho1_set)) THEN
IF (ASSOCIATED(current_env%jrho1_set)) THEN
DO idir = 1, 3
CALL qs_rho_release(current_env%jrho1_set(idir)%rho)
END DO
END IF
current_env%jrho1_set => jrho1_set
END IF
END SUBROUTINE set_current_env
! **************************************************************************************************
!> \brief ...
!> \param epr_env ...
!> \param g_total ...
!> \param g_so ...
!> \param g_soo ...
!> \param nablavks_set ...
!> \param nablavks_atom_set ...
!> \param bind_set ...
!> \param bind_atom_set ...
! **************************************************************************************************
SUBROUTINE get_epr_env(epr_env, g_total, g_so, g_soo, nablavks_set, nablavks_atom_set, &
bind_set, bind_atom_set)
TYPE(epr_env_type) :: epr_env
REAL(dp), DIMENSION(:, :), OPTIONAL, POINTER :: g_total, g_so, g_soo
TYPE(qs_rho_p_type), DIMENSION(:, :), OPTIONAL, &
POINTER :: nablavks_set
TYPE(nablavks_atom_type), DIMENSION(:), OPTIONAL, &
POINTER :: nablavks_atom_set
TYPE(qs_rho_p_type), DIMENSION(:, :), OPTIONAL, &
POINTER :: bind_set
TYPE(rho_atom_coeff), DIMENSION(:, :), OPTIONAL, &
POINTER :: bind_atom_set
CHARACTER(len=*), PARAMETER :: routineN = 'get_epr_env', routineP = moduleN//':'//routineN
CPASSERT(epr_env%ref_count > 0)
IF (PRESENT(g_total)) g_total => epr_env%g_total
IF (PRESENT(g_so)) g_so => epr_env%g_so
IF (PRESENT(g_soo)) g_soo => epr_env%g_soo
IF (PRESENT(nablavks_set)) nablavks_set => epr_env%nablavks_set
IF (PRESENT(nablavks_atom_set)) nablavks_atom_set => epr_env%nablavks_atom_set
IF (PRESENT(bind_set)) bind_set => epr_env%bind_set
IF (PRESENT(bind_atom_set)) bind_atom_set => epr_env%bind_atom_set
END SUBROUTINE get_epr_env
! **************************************************************************************************
!> \brief ...
!> \param epr_env ...
!> \param g_free_factor ...
!> \param g_soo_chicorr_factor ...
!> \param g_soo_factor ...
!> \param g_so_factor ...
!> \param g_so_factor_gapw ...
!> \param g_zke_factor ...
!> \param nablavks_set ...
!> \param nablavks_atom_set ...
! **************************************************************************************************
SUBROUTINE set_epr_env(epr_env, g_free_factor, g_soo_chicorr_factor, &
g_soo_factor, g_so_factor, g_so_factor_gapw, &
g_zke_factor, nablavks_set, nablavks_atom_set)
TYPE(epr_env_type) :: epr_env
REAL(dp), INTENT(IN), OPTIONAL :: g_free_factor, g_soo_chicorr_factor, &
g_soo_factor, g_so_factor, &
g_so_factor_gapw, g_zke_factor
TYPE(qs_rho_p_type), DIMENSION(:, :), OPTIONAL, &
POINTER :: nablavks_set
TYPE(nablavks_atom_type), DIMENSION(:), OPTIONAL, &
POINTER :: nablavks_atom_set
CHARACTER(len=*), PARAMETER :: routineN = 'set_epr_env', routineP = moduleN//':'//routineN
INTEGER :: idir, ispin
CPASSERT(epr_env%ref_count > 0)
IF (PRESENT(g_free_factor)) epr_env%g_free_factor = g_free_factor
IF (PRESENT(g_zke_factor)) epr_env%g_zke_factor = g_zke_factor
IF (PRESENT(g_so_factor)) epr_env%g_so_factor = g_so_factor
IF (PRESENT(g_so_factor_gapw)) epr_env%g_so_factor_gapw = g_so_factor_gapw
IF (PRESENT(g_soo_factor)) epr_env%g_soo_factor = g_soo_factor
IF (PRESENT(g_soo_chicorr_factor)) epr_env%g_soo_chicorr_factor = g_soo_chicorr_factor
IF (PRESENT(nablavks_set)) THEN
IF (ASSOCIATED(epr_env%nablavks_set)) THEN
DO ispin = 1, 2
DO idir = 1, 3
CALL qs_rho_release(epr_env%nablavks_set(idir, ispin)%rho)
END DO
END DO
END IF
epr_env%nablavks_set => nablavks_set
ENDIF
IF (PRESENT(nablavks_atom_set)) THEN
IF (ASSOCIATED(epr_env%nablavks_atom_set)) THEN
CALL deallocate_nablavks_atom_set(epr_env%nablavks_atom_set)
ENDIF
epr_env%nablavks_atom_set => nablavks_atom_set
ENDIF
END SUBROUTINE set_epr_env
! **************************************************************************************************
!> \brief ...
!> \param nablavks_atom_set ...
!> \param natom ...
! **************************************************************************************************
SUBROUTINE allocate_nablavks_atom_set(nablavks_atom_set, natom)
TYPE(nablavks_atom_type), DIMENSION(:), POINTER :: nablavks_atom_set
INTEGER, INTENT(IN) :: natom
CHARACTER(len=*), PARAMETER :: routineN = 'allocate_nablavks_atom_set', &
routineP = moduleN//':'//routineN
INTEGER :: iat
ALLOCATE (nablavks_atom_set(natom))
DO iat = 1, natom
NULLIFY (nablavks_atom_set(iat)%nablavks_vec_rad_h)
NULLIFY (nablavks_atom_set(iat)%nablavks_vec_rad_s)
ENDDO
END SUBROUTINE allocate_nablavks_atom_set
! **************************************************************************************************
!> \brief ...
!> \param nablavks_atom_set ...
! **************************************************************************************************
SUBROUTINE deallocate_nablavks_atom_set(nablavks_atom_set)
TYPE(nablavks_atom_type), DIMENSION(:), POINTER :: nablavks_atom_set
CHARACTER(len=*), PARAMETER :: routineN = 'deallocate_nablavks_atom_set', &
routineP = moduleN//':'//routineN
INTEGER :: i, iat, idir, n, natom
CPASSERT(ASSOCIATED(nablavks_atom_set))
natom = SIZE(nablavks_atom_set)
DO iat = 1, natom
IF (ASSOCIATED(nablavks_atom_set(iat)%nablavks_vec_rad_h)) THEN
IF (ASSOCIATED(nablavks_atom_set(iat)%nablavks_vec_rad_h(1, 1)%r_coef)) THEN
n = SIZE(nablavks_atom_set(iat)%nablavks_vec_rad_h, 2)
DO i = 1, n
DO idir = 1, 3
DEALLOCATE (nablavks_atom_set(iat)%nablavks_vec_rad_h(idir, i)%r_coef)
DEALLOCATE (nablavks_atom_set(iat)%nablavks_vec_rad_s(idir, i)%r_coef)
ENDDO
ENDDO
ENDIF
DEALLOCATE (nablavks_atom_set(iat)%nablavks_vec_rad_h)
DEALLOCATE (nablavks_atom_set(iat)%nablavks_vec_rad_s)
ENDIF
ENDDO
DEALLOCATE (nablavks_atom_set)
END SUBROUTINE deallocate_nablavks_atom_set
! **************************************************************************************************
!> \brief ...
!> \param jrho_atom_set ...
!> \param natom ...
! **************************************************************************************************
SUBROUTINE allocate_jrho_atom_set(jrho_atom_set, natom)
TYPE(jrho_atom_type), DIMENSION(:), POINTER :: jrho_atom_set
INTEGER, INTENT(IN) :: natom
CHARACTER(len=*), PARAMETER :: routineN = 'allocate_jrho_atom_set', &
routineP = moduleN//':'//routineN
INTEGER :: iat
ALLOCATE (jrho_atom_set(natom))
DO iat = 1, natom
NULLIFY (jrho_atom_set(iat)%cjc0_h)
NULLIFY (jrho_atom_set(iat)%cjc0_s)
NULLIFY (jrho_atom_set(iat)%cjc_h)
NULLIFY (jrho_atom_set(iat)%cjc_s)
NULLIFY (jrho_atom_set(iat)%cjc_ii_h)
NULLIFY (jrho_atom_set(iat)%cjc_ii_s)
NULLIFY (jrho_atom_set(iat)%cjc_iii_h)
NULLIFY (jrho_atom_set(iat)%cjc_iii_s)
NULLIFY (jrho_atom_set(iat)%jrho_vec_rad_h)
NULLIFY (jrho_atom_set(iat)%jrho_vec_rad_s)
NULLIFY (jrho_atom_set(iat)%jrho_h)
NULLIFY (jrho_atom_set(iat)%jrho_s)
NULLIFY (jrho_atom_set(iat)%jrho_a_h)
NULLIFY (jrho_atom_set(iat)%jrho_a_s)
NULLIFY (jrho_atom_set(iat)%jrho_b_h)
NULLIFY (jrho_atom_set(iat)%jrho_b_s)
NULLIFY (jrho_atom_set(iat)%jrho_a_h_ii)
NULLIFY (jrho_atom_set(iat)%jrho_a_s_ii)
NULLIFY (jrho_atom_set(iat)%jrho_b_h_ii)
NULLIFY (jrho_atom_set(iat)%jrho_b_s_ii)
NULLIFY (jrho_atom_set(iat)%jrho_a_h_iii)
NULLIFY (jrho_atom_set(iat)%jrho_a_s_iii)
NULLIFY (jrho_atom_set(iat)%jrho_b_h_iii)
NULLIFY (jrho_atom_set(iat)%jrho_b_s_iii)
ENDDO
END SUBROUTINE allocate_jrho_atom_set
! **************************************************************************************************
!> \brief ...
!> \param jrho_atom_set ...
! **************************************************************************************************
SUBROUTINE deallocate_jrho_atom_set(jrho_atom_set)
TYPE(jrho_atom_type), DIMENSION(:), POINTER :: jrho_atom_set
CHARACTER(len=*), PARAMETER :: routineN = 'deallocate_jrho_atom_set', &
routineP = moduleN//':'//routineN
INTEGER :: i, iat, idir, n, natom
CPASSERT(ASSOCIATED(jrho_atom_set))
natom = SIZE(jrho_atom_set)
DO iat = 1, natom
IF (ASSOCIATED(jrho_atom_set(iat)%cjc_h)) THEN
IF (ASSOCIATED(jrho_atom_set(iat)%cjc_h(1)%r_coef)) THEN
n = SIZE(jrho_atom_set(iat)%cjc_h)
DO i = 1, n
!
! size = (nsotot,nsotot) replicated
DEALLOCATE (jrho_atom_set(iat)%cjc0_h(i)%r_coef, &
jrho_atom_set(iat)%cjc0_s(i)%r_coef, &
jrho_atom_set(iat)%cjc_h(i)%r_coef, &
jrho_atom_set(iat)%cjc_s(i)%r_coef, &
jrho_atom_set(iat)%cjc_ii_h(i)%r_coef, &
jrho_atom_set(iat)%cjc_ii_s(i)%r_coef, &
jrho_atom_set(iat)%cjc_iii_h(i)%r_coef, &
jrho_atom_set(iat)%cjc_iii_s(i)%r_coef)
END DO
END IF
DEALLOCATE (jrho_atom_set(iat)%cjc0_h, &
jrho_atom_set(iat)%cjc0_s, &
jrho_atom_set(iat)%cjc_h, &
jrho_atom_set(iat)%cjc_s, &
jrho_atom_set(iat)%cjc_ii_h, &
jrho_atom_set(iat)%cjc_ii_s, &
jrho_atom_set(iat)%cjc_iii_h, &
jrho_atom_set(iat)%cjc_iii_s)
END IF
IF (ASSOCIATED(jrho_atom_set(iat)%jrho_a_h)) THEN
IF (ASSOCIATED(jrho_atom_set(iat)%jrho_a_h(1)%r_coef)) THEN
n = SIZE(jrho_atom_set(iat)%jrho_a_h)
DO i = 1, n
!
! size = (nr,max_iso_not0) distributed
DEALLOCATE (jrho_atom_set(iat)%jrho_h(i)%r_coef, &
jrho_atom_set(iat)%jrho_s(i)%r_coef, &
jrho_atom_set(iat)%jrho_a_h(i)%r_coef, &
jrho_atom_set(iat)%jrho_a_s(i)%r_coef, &
jrho_atom_set(iat)%jrho_b_h(i)%r_coef, &
jrho_atom_set(iat)%jrho_b_s(i)%r_coef, &
jrho_atom_set(iat)%jrho_a_h_ii(i)%r_coef, &
jrho_atom_set(iat)%jrho_a_s_ii(i)%r_coef, &
jrho_atom_set(iat)%jrho_b_h_ii(i)%r_coef, &
jrho_atom_set(iat)%jrho_b_s_ii(i)%r_coef, &
jrho_atom_set(iat)%jrho_a_h_iii(i)%r_coef, &
jrho_atom_set(iat)%jrho_a_s_iii(i)%r_coef, &
jrho_atom_set(iat)%jrho_b_h_iii(i)%r_coef, &
jrho_atom_set(iat)%jrho_b_s_iii(i)%r_coef)
END DO
END IF
DEALLOCATE (jrho_atom_set(iat)%jrho_h, &
jrho_atom_set(iat)%jrho_s, &
jrho_atom_set(iat)%jrho_a_h, &
jrho_atom_set(iat)%jrho_a_s, &
jrho_atom_set(iat)%jrho_b_h, &
jrho_atom_set(iat)%jrho_b_s, &
jrho_atom_set(iat)%jrho_a_h_ii, &
jrho_atom_set(iat)%jrho_a_s_ii, &
jrho_atom_set(iat)%jrho_b_h_ii, &
jrho_atom_set(iat)%jrho_b_s_ii, &
jrho_atom_set(iat)%jrho_a_h_iii, &
jrho_atom_set(iat)%jrho_a_s_iii, &
jrho_atom_set(iat)%jrho_b_h_iii, &
jrho_atom_set(iat)%jrho_b_s_iii)
END IF
IF (ASSOCIATED(jrho_atom_set(iat)%jrho_vec_rad_h)) THEN
IF (ASSOCIATED(jrho_atom_set(iat)%jrho_vec_rad_h(1, 1)%r_coef)) THEN
n = SIZE(jrho_atom_set(iat)%jrho_vec_rad_h, 2)
DO i = 1, n
DO idir = 1, 3
!
! size =(nr,na) distributed
DEALLOCATE (jrho_atom_set(iat)%jrho_vec_rad_h(idir, i)%r_coef, &
jrho_atom_set(iat)%jrho_vec_rad_s(idir, i)%r_coef)
END DO
END DO
ENDIF
DEALLOCATE (jrho_atom_set(iat)%jrho_vec_rad_h, &
jrho_atom_set(iat)%jrho_vec_rad_s)
END IF
END DO
DEALLOCATE (jrho_atom_set)
END SUBROUTINE deallocate_jrho_atom_set
! **************************************************************************************************
!> \brief ...
!> \param jrho1_atom ...
!> \param ispin ...
!> \param nr ...
!> \param na ...
!> \param max_iso_not0 ...
! **************************************************************************************************
SUBROUTINE allocate_jrho_atom_rad(jrho1_atom, ispin, nr, na, max_iso_not0)
TYPE(jrho_atom_type), POINTER :: jrho1_atom
INTEGER, INTENT(IN) :: ispin, nr, na, max_iso_not0
CHARACTER(len=*), PARAMETER :: routineN = 'allocate_jrho_atom_rad', &
routineP = moduleN//':'//routineN
INTEGER :: handle, idir
CALL timeset(routineN, handle)
CPASSERT(ASSOCIATED(jrho1_atom))
DO idir = 1, 3
ALLOCATE (jrho1_atom%jrho_vec_rad_h(idir, ispin)%r_coef(nr, na), &
jrho1_atom%jrho_vec_rad_s(idir, ispin)%r_coef(nr, na))
jrho1_atom%jrho_vec_rad_h(idir, ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_vec_rad_s(idir, ispin)%r_coef = 0.0_dp
ENDDO
ALLOCATE (jrho1_atom%jrho_h(ispin)%r_coef(nr, max_iso_not0), &
jrho1_atom%jrho_s(ispin)%r_coef(nr, max_iso_not0), &
jrho1_atom%jrho_a_h(ispin)%r_coef(nr, max_iso_not0), &
jrho1_atom%jrho_a_s(ispin)%r_coef(nr, max_iso_not0), &
jrho1_atom%jrho_b_h(ispin)%r_coef(nr, max_iso_not0), &
jrho1_atom%jrho_b_s(ispin)%r_coef(nr, max_iso_not0), &
jrho1_atom%jrho_a_h_ii(ispin)%r_coef(nr, max_iso_not0), &
jrho1_atom%jrho_a_s_ii(ispin)%r_coef(nr, max_iso_not0), &
jrho1_atom%jrho_b_h_ii(ispin)%r_coef(nr, max_iso_not0), &
jrho1_atom%jrho_b_s_ii(ispin)%r_coef(nr, max_iso_not0), &
jrho1_atom%jrho_a_h_iii(ispin)%r_coef(nr, max_iso_not0), &
jrho1_atom%jrho_a_s_iii(ispin)%r_coef(nr, max_iso_not0), &
jrho1_atom%jrho_b_h_iii(ispin)%r_coef(nr, max_iso_not0), &
jrho1_atom%jrho_b_s_iii(ispin)%r_coef(nr, max_iso_not0))
!
jrho1_atom%jrho_h(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_s(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_a_h(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_a_s(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_b_h(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_b_s(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_a_h_ii(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_a_s_ii(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_b_h_ii(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_b_s_ii(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_a_h_iii(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_a_s_iii(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_b_h_iii(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_b_s_iii(ispin)%r_coef = 0.0_dp
CALL timestop(handle)
END SUBROUTINE allocate_jrho_atom_rad
! **************************************************************************************************
!> \brief ...
!> \param jrho1_atom ...
!> \param ispin ...
! **************************************************************************************************
SUBROUTINE set2zero_jrho_atom_rad(jrho1_atom, ispin)
!
TYPE(jrho_atom_type), POINTER :: jrho1_atom
INTEGER, INTENT(IN) :: ispin
CHARACTER(len=*), PARAMETER :: routineN = 'set2zero_jrho_atom_rad', &
routineP = moduleN//':'//routineN
!
CPASSERT(ASSOCIATED(jrho1_atom))
!
jrho1_atom%jrho_h(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_s(ispin)%r_coef = 0.0_dp
!
jrho1_atom%jrho_a_h(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_a_s(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_b_h(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_b_s(ispin)%r_coef = 0.0_dp
!
jrho1_atom%jrho_a_h_ii(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_a_s_ii(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_b_h_ii(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_b_s_ii(ispin)%r_coef = 0.0_dp
!
jrho1_atom%jrho_a_h_iii(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_a_s_iii(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_b_h_iii(ispin)%r_coef = 0.0_dp
jrho1_atom%jrho_b_s_iii(ispin)%r_coef = 0.0_dp
!
END SUBROUTINE set2zero_jrho_atom_rad
! **************************************************************************************************
! **************************************************************************************************
!> \brief ...
!> \param jrho1_atom_set ...
!> \param iatom ...
!> \param nsotot ...
! **************************************************************************************************
SUBROUTINE allocate_jrho_coeff(jrho1_atom_set, iatom, nsotot)
TYPE(jrho_atom_type), DIMENSION(:), POINTER :: jrho1_atom_set
INTEGER, INTENT(IN) :: iatom, nsotot
CHARACTER(len=*), PARAMETER :: routineN = 'allocate_jrho_coeff', &
routineP = moduleN//':'//routineN
INTEGER :: handle, i
CALL timeset(routineN, handle)
CPASSERT(ASSOCIATED(jrho1_atom_set))
DO i = 1, SIZE(jrho1_atom_set(iatom)%cjc0_h, 1)
ALLOCATE (jrho1_atom_set(iatom)%cjc0_h(i)%r_coef(nsotot, nsotot), &
jrho1_atom_set(iatom)%cjc0_s(i)%r_coef(nsotot, nsotot), &
jrho1_atom_set(iatom)%cjc_h(i)%r_coef(nsotot, nsotot), &
jrho1_atom_set(iatom)%cjc_s(i)%r_coef(nsotot, nsotot), &
jrho1_atom_set(iatom)%cjc_ii_h(i)%r_coef(nsotot, nsotot), &
jrho1_atom_set(iatom)%cjc_ii_s(i)%r_coef(nsotot, nsotot), &
jrho1_atom_set(iatom)%cjc_iii_h(i)%r_coef(nsotot, nsotot), &
jrho1_atom_set(iatom)%cjc_iii_s(i)%r_coef(nsotot, nsotot))
jrho1_atom_set(iatom)%cjc0_h(i)%r_coef = 0.0_dp
jrho1_atom_set(iatom)%cjc0_s(i)%r_coef = 0.0_dp
jrho1_atom_set(iatom)%cjc_h(i)%r_coef = 0.0_dp
jrho1_atom_set(iatom)%cjc_s(i)%r_coef = 0.0_dp
jrho1_atom_set(iatom)%cjc_ii_h(i)%r_coef = 0.0_dp
jrho1_atom_set(iatom)%cjc_ii_s(i)%r_coef = 0.0_dp
jrho1_atom_set(iatom)%cjc_iii_h(i)%r_coef = 0.0_dp
jrho1_atom_set(iatom)%cjc_iii_s(i)%r_coef = 0.0_dp
ENDDO
CALL timestop(handle)
END SUBROUTINE allocate_jrho_coeff
! **************************************************************************************************
! **************************************************************************************************
!> \brief ...
!> \param jrho1_atom_set ...
!> \param iatom ...
! **************************************************************************************************
SUBROUTINE deallocate_jrho_coeff(jrho1_atom_set, iatom)
TYPE(jrho_atom_type), DIMENSION(:), POINTER :: jrho1_atom_set
INTEGER, INTENT(IN) :: iatom
CHARACTER(len=*), PARAMETER :: routineN = 'deallocate_jrho_coeff', &
routineP = moduleN//':'//routineN
INTEGER :: handle, i
CALL timeset(routineN, handle)
CPASSERT(ASSOCIATED(jrho1_atom_set))
DO i = 1, SIZE(jrho1_atom_set(iatom)%cjc0_h, 1)
DEALLOCATE (jrho1_atom_set(iatom)%cjc0_h(i)%r_coef, &
jrho1_atom_set(iatom)%cjc0_s(i)%r_coef, &
jrho1_atom_set(iatom)%cjc_h(i)%r_coef, &
jrho1_atom_set(iatom)%cjc_s(i)%r_coef, &
jrho1_atom_set(iatom)%cjc_ii_h(i)%r_coef, &
jrho1_atom_set(iatom)%cjc_ii_s(i)%r_coef, &
jrho1_atom_set(iatom)%cjc_iii_h(i)%r_coef, &
jrho1_atom_set(iatom)%cjc_iii_s(i)%r_coef)
ENDDO
CALL timestop(handle)
END SUBROUTINE deallocate_jrho_coeff
! **************************************************************************************************
! **************************************************************************************************
!> \brief ...
!> \param jrho1_atom_set ...
!> \param iatom ...
!> \param cjc_h ...
!> \param cjc_s ...
!> \param cjc_ii_h ...
!> \param cjc_ii_s ...
!> \param cjc_iii_h ...
!> \param cjc_iii_s ...
!> \param jrho_vec_rad_h ...
!> \param jrho_vec_rad_s ...
! **************************************************************************************************
SUBROUTINE get_jrho_atom(jrho1_atom_set, iatom, cjc_h, cjc_s, cjc_ii_h, cjc_ii_s, &
cjc_iii_h, cjc_iii_s, jrho_vec_rad_h, jrho_vec_rad_s)
TYPE(jrho_atom_type), DIMENSION(:), POINTER :: jrho1_atom_set
INTEGER, INTENT(IN) :: iatom
TYPE(rho_atom_coeff), DIMENSION(:), OPTIONAL, &
POINTER :: cjc_h, cjc_s, cjc_ii_h, cjc_ii_s, &
cjc_iii_h, cjc_iii_s
TYPE(rho_atom_coeff), DIMENSION(:, :), OPTIONAL, &
POINTER :: jrho_vec_rad_h, jrho_vec_rad_s
CHARACTER(len=*), PARAMETER :: routineN = 'get_jrho_atom', routineP = moduleN//':'//routineN
CPASSERT(ASSOCIATED(jrho1_atom_set))
IF (PRESENT(cjc_h)) cjc_h => jrho1_atom_set(iatom)%cjc_h
IF (PRESENT(cjc_s)) cjc_s => jrho1_atom_set(iatom)%cjc_s
IF (PRESENT(cjc_ii_h)) cjc_ii_h => jrho1_atom_set(iatom)%cjc_ii_h
IF (PRESENT(cjc_ii_s)) cjc_ii_s => jrho1_atom_set(iatom)%cjc_ii_s
IF (PRESENT(cjc_iii_h)) cjc_iii_h => jrho1_atom_set(iatom)%cjc_iii_h
IF (PRESENT(cjc_iii_s)) cjc_iii_s => jrho1_atom_set(iatom)%cjc_iii_s
IF (PRESENT(jrho_vec_rad_h)) jrho_vec_rad_h => jrho1_atom_set(iatom)%jrho_vec_rad_h
IF (PRESENT(jrho_vec_rad_s)) jrho_vec_rad_s => jrho1_atom_set(iatom)%jrho_vec_rad_s
END SUBROUTINE get_jrho_atom
! **************************************************************************************************
!> \brief ...
!> \param jrho1_atom_set ...
!> \param atomic_kind_set ...
!> \param nspins ...
! **************************************************************************************************
SUBROUTINE init_jrho_atom_set(jrho1_atom_set, atomic_kind_set, nspins)
TYPE(jrho_atom_type), DIMENSION(:), POINTER :: jrho1_atom_set
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
INTEGER, INTENT(IN) :: nspins
CHARACTER(len=*), PARAMETER :: routineN = 'init_jrho_atom_set', &
routineP = moduleN//':'//routineN
INTEGER :: handle, iat, iatom, idir, ikind, ispin, &
nat, natom, nkind
INTEGER, DIMENSION(:), POINTER :: atom_list
CALL timeset(routineN, handle)
CPASSERT(ASSOCIATED(atomic_kind_set))
IF (ASSOCIATED(jrho1_atom_set)) THEN
CALL deallocate_jrho_atom_set(jrho1_atom_set)
END IF
CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
CALL allocate_jrho_atom_set(jrho1_atom_set, natom)
nkind = SIZE(atomic_kind_set)
DO ikind = 1, nkind
CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=nat)
DO iat = 1, nat
iatom = atom_list(iat)
!*** allocate the radial density for each LM,for each atom ***
ALLOCATE (jrho1_atom_set(iatom)%jrho_vec_rad_h(3, nspins), &
jrho1_atom_set(iatom)%jrho_vec_rad_s(3, nspins), &
jrho1_atom_set(iatom)%jrho_h(nspins), &
jrho1_atom_set(iatom)%jrho_s(nspins), &
jrho1_atom_set(iatom)%jrho_a_h(nspins), &
jrho1_atom_set(iatom)%jrho_a_s(nspins), &
jrho1_atom_set(iatom)%jrho_b_h(nspins), &
jrho1_atom_set(iatom)%jrho_b_s(nspins), &
jrho1_atom_set(iatom)%jrho_a_h_ii(nspins), &
jrho1_atom_set(iatom)%jrho_a_s_ii(nspins), &
jrho1_atom_set(iatom)%jrho_b_s_ii(nspins), &
jrho1_atom_set(iatom)%jrho_b_h_ii(nspins), &
jrho1_atom_set(iatom)%jrho_a_h_iii(nspins), &
jrho1_atom_set(iatom)%jrho_a_s_iii(nspins), &
jrho1_atom_set(iatom)%jrho_b_s_iii(nspins), &
jrho1_atom_set(iatom)%jrho_b_h_iii(nspins), &
jrho1_atom_set(iatom)%cjc0_h(nspins), &
jrho1_atom_set(iatom)%cjc0_s(nspins), &
jrho1_atom_set(iatom)%cjc_h(nspins), &
jrho1_atom_set(iatom)%cjc_s(nspins), &
jrho1_atom_set(iatom)%cjc_ii_h(nspins), &
jrho1_atom_set(iatom)%cjc_ii_s(nspins), &
jrho1_atom_set(iatom)%cjc_iii_h(nspins), &
jrho1_atom_set(iatom)%cjc_iii_s(nspins))
DO ispin = 1, nspins
DO idir = 1, 3
NULLIFY (jrho1_atom_set(iatom)%jrho_vec_rad_h(idir, ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%jrho_vec_rad_s(idir, ispin)%r_coef)
END DO
NULLIFY (jrho1_atom_set(iatom)%jrho_h(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%jrho_s(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%jrho_a_h(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%jrho_a_s(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%jrho_b_h(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%jrho_b_s(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%jrho_a_h_ii(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%jrho_a_s_ii(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%jrho_b_h_ii(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%jrho_b_s_ii(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%jrho_a_h_iii(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%jrho_a_s_iii(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%jrho_b_h_iii(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%jrho_b_s_iii(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%cjc0_h(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%cjc0_s(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%cjc_h(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%cjc_s(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%cjc_ii_h(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%cjc_ii_s(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%cjc_iii_h(ispin)%r_coef)
NULLIFY (jrho1_atom_set(iatom)%cjc_iii_s(ispin)%r_coef)
ENDDO ! ispin
END DO ! iat
END DO ! ikind
CALL timestop(handle)
END SUBROUTINE init_jrho_atom_set
! **************************************************************************************************
!> \brief ...
!> \param nablavks_atom_set ...
!> \param atomic_kind_set ...
!> \param qs_kind_set ...
!> \param nspins ...
! **************************************************************************************************
SUBROUTINE init_nablavks_atom_set(nablavks_atom_set, atomic_kind_set, qs_kind_set, nspins)
TYPE(nablavks_atom_type), DIMENSION(:), POINTER :: nablavks_atom_set
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
INTEGER, INTENT(IN) :: nspins
CHARACTER(len=*), PARAMETER :: routineN = 'init_nablavks_atom_set', &
routineP = moduleN//':'//routineN
INTEGER :: handle, iat, iatom, idir, ikind, ispin, &
max_iso_not0, maxso, na, nat, natom, &
nkind, nr, nset, nsotot
INTEGER, DIMENSION(:), POINTER :: atom_list
TYPE(grid_atom_type), POINTER :: grid_atom
TYPE(gto_basis_set_type), POINTER :: orb_basis_set
TYPE(harmonics_atom_type), POINTER :: harmonics
CALL timeset(routineN, handle)
CPASSERT(ASSOCIATED(qs_kind_set))
IF (ASSOCIATED(nablavks_atom_set)) THEN
CALL deallocate_nablavks_atom_set(nablavks_atom_set)
END IF
CALL get_atomic_kind_set(atomic_kind_set, natom=natom)
CALL allocate_nablavks_atom_set(nablavks_atom_set, natom)
nkind = SIZE(atomic_kind_set)
DO ikind = 1, nkind
CALL get_atomic_kind(atomic_kind_set(ikind), atom_list=atom_list, natom=nat)
CALL get_qs_kind(qs_kind_set(ikind), &
basis_set=orb_basis_set, &
harmonics=harmonics, &
grid_atom=grid_atom)
na = grid_atom%ng_sphere
nr = grid_atom%nr
CALL get_gto_basis_set(gto_basis_set=orb_basis_set, &
maxso=maxso, nset=nset)
nsotot = maxso*nset
max_iso_not0 = harmonics%max_iso_not0
DO iat = 1, nat
iatom = atom_list(iat)
!*** allocate the radial density for each LM,for each atom ***
ALLOCATE (nablavks_atom_set(iatom)%nablavks_vec_rad_h(3, nspins))
ALLOCATE (nablavks_atom_set(iatom)%nablavks_vec_rad_s(3, nspins))
DO ispin = 1, nspins
DO idir = 1, 3
NULLIFY (nablavks_atom_set(iatom)%nablavks_vec_rad_h(idir, ispin)%r_coef)
NULLIFY (nablavks_atom_set(iatom)%nablavks_vec_rad_s(idir, ispin)%r_coef)
ALLOCATE (nablavks_atom_set(iatom)%nablavks_vec_rad_h(idir, ispin)%r_coef(nr, na))
ALLOCATE (nablavks_atom_set(iatom)%nablavks_vec_rad_s(idir, ispin)%r_coef(nr, na))
END DO
END DO ! ispin
END DO ! iat
END DO ! ikind
CALL timestop(handle)
END SUBROUTINE init_nablavks_atom_set
! **************************************************************************************************
!> \brief ...
!> \param polar_env ...
! **************************************************************************************************
SUBROUTINE polar_env_create(polar_env)
TYPE(polar_env_type) :: polar_env
CHARACTER(len=*), PARAMETER :: routineN = 'polar_env_create', &
routineP = moduleN//':'//routineN
CPASSERT(polar_env%ref_count == 0)
polar_env%ref_count = 1
! polar_env%do_raman=.FALSE.
NULLIFY (polar_env%polar)
NULLIFY (polar_env%psi1_dBerry)
NULLIFY (polar_env%dBerry_psi0)
NULLIFY (polar_env%mo_derivs)
END SUBROUTINE polar_env_create
! **************************************************************************************************
!> \brief ...
!> \param polar_env ...
!> \param do_raman ...
!> \param dBerry_psi0 ...
!> \param polar ...
!> \param psi1_dBerry ...
!> \param mo_derivs ...
! **************************************************************************************************
SUBROUTINE get_polar_env(polar_env, do_raman, dBerry_psi0, polar, &
psi1_dBerry, mo_derivs)
TYPE(polar_env_type) :: polar_env
LOGICAL, OPTIONAL :: do_raman
TYPE(cp_fm_p_type), DIMENSION(:, :), OPTIONAL, &
POINTER :: dBerry_psi0
REAL(dp), DIMENSION(:, :), OPTIONAL, POINTER :: polar
TYPE(cp_fm_p_type), DIMENSION(:, :), OPTIONAL, &
POINTER :: psi1_dBerry, mo_derivs
CHARACTER(len=*), PARAMETER :: routineN = 'get_polar_env', routineP = moduleN//':'//routineN
CPASSERT(polar_env%ref_count > 0)
IF (PRESENT(polar)) polar => polar_env%polar
IF (PRESENT(psi1_dBerry)) psi1_dBerry => polar_env%psi1_dBerry
IF (PRESENT(dBerry_psi0)) dBerry_psi0 => polar_env%dBerry_psi0
IF (PRESENT(mo_derivs)) mo_derivs => polar_env%mo_derivs
IF (PRESENT(do_raman)) do_raman = polar_env%do_raman
END SUBROUTINE get_polar_env
! **************************************************************************************************
! **************************************************************************************************
!> \brief ...
!> \param polar_env ...
! **************************************************************************************************
SUBROUTINE set_polar_env(polar_env)
TYPE(polar_env_type) :: polar_env
CHARACTER(len=*), PARAMETER :: routineN = 'set_polar_env', routineP = moduleN//':'//routineN
CPASSERT(polar_env%ref_count > 0)
END SUBROUTINE set_polar_env
! **************************************************************************************************
END MODULE qs_linres_types
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