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qs_tddfpt2_lri_utils.F
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qs_tddfpt2_lri_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 !
!--------------------------------------------------------------------------------------------------!
MODULE qs_tddfpt2_lri_utils
USE atomic_kind_types, ONLY: atomic_kind_type
USE auto_basis, ONLY: create_lri_aux_basis_set
USE basis_set_container_types, ONLY: add_basis_set_to_container
USE basis_set_output, ONLY: print_basis_set_file
USE basis_set_types, ONLY: get_gto_basis_set,&
gto_basis_set_type,&
init_orb_basis_set,&
sort_gto_basis_set
USE cell_types, ONLY: cell_type
USE cp_control_types, ONLY: dft_control_type,&
tddfpt2_control_type
USE cp_dbcsr_api, ONLY: dbcsr_copy,&
dbcsr_deallocate_matrix,&
dbcsr_p_type
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
USE distribution_1d_types, ONLY: distribution_1d_type
USE distribution_2d_types, ONLY: distribution_2d_type
USE input_section_types, ONLY: section_vals_get,&
section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE kinds, ONLY: dp
USE lri_environment_init, ONLY: lri_env_basis,&
lri_env_init
USE lri_environment_methods, ONLY: build_lri_matrices
USE lri_environment_types, ONLY: lri_environment_type,&
lri_kind_type
USE lri_ks_methods, ONLY: calculate_lri_ks_matrix
USE message_passing, ONLY: mp_para_env_type
USE molecule_types, ONLY: molecule_type
USE orbital_pointers, ONLY: init_orbital_pointers
USE orbital_transformation_matrices, ONLY: init_spherical_harmonics
USE particle_types, ONLY: particle_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_interactions, ONLY: init_interaction_radii_orb_basis
USE qs_kernel_types, ONLY: kernel_env_type
USE qs_kind_types, ONLY: get_qs_kind,&
get_qs_kind_set,&
qs_kind_type
USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
USE qs_neighbor_lists, ONLY: atom2d_build,&
atom2d_cleanup,&
build_neighbor_lists,&
local_atoms_type,&
pair_radius_setup,&
write_neighbor_lists
USE qs_tddfpt2_subgroups, ONLY: tddfpt_dbcsr_create_by_dist,&
tddfpt_subgroup_env_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_lri_utils'
PUBLIC:: tddfpt2_lri_init, tddfpt2_lri_Amat
CONTAINS
! **************************************************************************************************
!> \brief Initialize LRI environment, basis, neighborlists and matrices
!> \param qs_env ...
!> \param kernel_env ...
!> \param lri_section ...
!> \param tddfpt_print_section ...
! **************************************************************************************************
SUBROUTINE tddfpt2_lri_init(qs_env, kernel_env, lri_section, tddfpt_print_section)
TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
TYPE(kernel_env_type) :: kernel_env
TYPE(section_vals_type), INTENT(IN), POINTER :: lri_section, tddfpt_print_section
CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_lri_init'
INTEGER :: basis_sort, handle, ikind, lmax_sphere, &
maxl, maxlgto, maxlgto_lri, nkind
LOGICAL :: explicit, mic, molecule_only, &
redefine_interaction_radii
LOGICAL, ALLOCATABLE, DIMENSION(:) :: orb_present
REAL(dp) :: subcells
REAL(dp), ALLOCATABLE, DIMENSION(:) :: orb_radius
REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cell_type), POINTER :: cell
TYPE(dft_control_type), POINTER :: dft_control
TYPE(distribution_1d_type), POINTER :: distribution_1d
TYPE(distribution_2d_type), POINTER :: distribution_2d
TYPE(gto_basis_set_type), POINTER :: orb_basis_set, p_lri_aux_basis
TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
TYPE(lri_environment_type), POINTER :: lri_env
TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(neighbor_list_set_p_type), DIMENSION(:), &
POINTER :: soo_list
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(qs_kind_type), POINTER :: qs_kind
TYPE(section_vals_type), POINTER :: neighbor_list_section, print_section
TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control
CALL timeset(routineN, handle)
CALL get_qs_env(qs_env, dft_control=dft_control)
tddfpt2_control => dft_control%tddfpt2_control
NULLIFY (kernel_env%full_kernel%lri_env)
! initialize lri_env
CALL lri_env_init(kernel_env%full_kernel%lri_env, lri_section)
NULLIFY (lri_env)
lri_env => kernel_env%full_kernel%lri_env
redefine_interaction_radii = .FALSE.
! exact_1c_terms not implemented
IF (lri_env%exact_1c_terms) THEN
CPABORT("TDDFT with LRI and exact one-center terms not implemented")
END IF
! check if LRI_AUX basis is available
CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set)
nkind = SIZE(qs_kind_set)
DO ikind = 1, nkind
NULLIFY (p_lri_aux_basis)
qs_kind => qs_kind_set(ikind)
CALL get_qs_kind(qs_kind, basis_set=p_lri_aux_basis, basis_type="P_LRI_AUX")
IF (.NOT. (ASSOCIATED(p_lri_aux_basis))) THEN
! Generate a default basis
redefine_interaction_radii = .TRUE.
CALL create_lri_aux_basis_set(p_lri_aux_basis, qs_kind, &
dft_control%auto_basis_p_lri_aux, lri_env%exact_1c_terms, &
tda_kernel=.TRUE.)
CALL add_basis_set_to_container(qs_kind%basis_sets, p_lri_aux_basis, "P_LRI_AUX")
END IF
END DO !nkind
! needs to be done here if p_lri_aux_basis is not specified explicitly
IF (redefine_interaction_radii) THEN
DO ikind = 1, nkind
CALL get_qs_kind(qs_kind_set(ikind), basis_set=p_lri_aux_basis, basis_type="P_LRI_AUX")
IF (ASSOCIATED(p_lri_aux_basis)) THEN
CALL init_orb_basis_set(p_lri_aux_basis) ! standardly done in init_qs_kind
basis_sort = 0
CALL sort_gto_basis_set(p_lri_aux_basis, basis_sort)
CALL init_interaction_radii_orb_basis(p_lri_aux_basis, dft_control%qs_control%eps_pgf_orb)
END IF
END DO
END IF
print_section => section_vals_get_subs_vals(tddfpt_print_section, "BASIS_SET_FILE")
CALL section_vals_get(print_section, explicit=explicit)
IF (explicit) THEN
CALL print_basis_set_file(qs_env, print_section)
END IF
!set maxl as in qs_environment for gs lri
CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="P_LRI_AUX")
!take maxlgto from lri basis if larger (usually)
maxlgto = MAX(maxlgto, maxlgto_lri)
lmax_sphere = 2*maxlgto
maxl = MAX(2*maxlgto, lmax_sphere) + 1
CALL init_orbital_pointers(maxl)
CALL init_spherical_harmonics(maxl, 0)
! initialize LRI basis sets
CALL lri_env_basis("P_LRI", qs_env, lri_env, qs_kind_set)
! check for debugging that automatically generated basis is available
! DO ikind= 1, nkind
! qs_kind => qs_kind_set(ikind)
! CALL get_qs_kind(qs_kind, basis_set=p_lri_aux_basis, basis_type="P_LRI_AUX")
! CALL get_gto_basis_set(gto_basis_set=p_lri_aux_basis, set_radius=set_radius,&
! pgf_radius=pgf_radius)
! END DO !nkind
! set up LRI neighbor list soo_list => same as in qs_neighbor_lists for ground-state LRI
NULLIFY (cell, para_env, particle_set)
CALL get_qs_env(qs_env, para_env=para_env, cell=cell, particle_set=particle_set)
NULLIFY (distribution_1d, distribution_2d, atomic_kind_set, molecule_set)
CALL get_qs_env(qs_env, local_particles=distribution_1d, distribution_2d=distribution_2d, &
atomic_kind_set=atomic_kind_set, molecule_set=molecule_set)
ALLOCATE (atom2d(nkind))
molecule_only = .FALSE. !this still needs to be checked
CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
molecule_set, molecule_only, particle_set=particle_set)
ALLOCATE (orb_present(nkind), orb_radius(nkind), pair_radius(nkind, nkind))
orb_radius(:) = 0.0_dp
pair_radius(:, :) = 0.0_dp
orb_present(:) = .FALSE.
DO ikind = 1, nkind
CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type="ORB")
IF (ASSOCIATED(orb_basis_set)) THEN
orb_present(ikind) = .TRUE.
CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
ELSE
orb_present(ikind) = .FALSE.
END IF
END DO ! ikind
CALL pair_radius_setup(orb_present, orb_present, orb_radius, orb_radius, pair_radius)
NULLIFY (soo_list)
soo_list => lri_env%soo_list
mic = .TRUE. !enforcing minimum image convention
CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
CALL build_neighbor_lists(soo_list, particle_set, atom2d, cell, pair_radius, &
mic=mic, molecular=molecule_only, subcells=subcells, nlname="soo_list")
! make this a TDDFT neighborlist
neighbor_list_section => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%NEIGHBOR_LISTS")
CALL write_neighbor_lists(soo_list, particle_set, cell, para_env, neighbor_list_section, &
"/SOO_LIST", "soo_list", "ORBITAL ORBITAL (RI)")
lri_env%soo_list => soo_list
CALL atom2d_cleanup(atom2d)
DEALLOCATE (orb_present, orb_radius, pair_radius)
! calculate LRI integrals
lri_env%ppl_ri = .FALSE. ! make sure that option is not available for ES
CALL build_lri_matrices(lri_env, qs_env)
kernel_env%full_kernel%lri_env => lri_env
! CALL get_condition_number_of_overlap(lri_env)
CALL timestop(handle)
END SUBROUTINE tddfpt2_lri_init
! **************************************************************************************************
!> \brief Calculate contribution to response vector for LRI
!> \param qs_env ...
!> \param sub_env ...
!> \param lri_env ...
!> \param lri_v_int ...
!> \param A_ia_munu_sub ...
! **************************************************************************************************
SUBROUTINE tddfpt2_lri_Amat(qs_env, sub_env, lri_env, lri_v_int, A_ia_munu_sub)
TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
TYPE(tddfpt_subgroup_env_type), INTENT(IN) :: sub_env
TYPE(lri_environment_type), INTENT(IN), POINTER :: lri_env
TYPE(lri_kind_type), DIMENSION(:), INTENT(IN), &
POINTER :: lri_v_int
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: A_ia_munu_sub
CHARACTER(len=*), PARAMETER :: routineN = 'tddfpt2_lri_Amat'
INTEGER :: handle, ispin, nspins
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dummymat, matrix_s
CALL timeset(routineN, handle)
NULLIFY (atomic_kind_set)
NULLIFY (matrix_s)
CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, matrix_s=matrix_s)
nspins = SIZE(A_ia_munu_sub)
DO ispin = 1, nspins!
!no kpoints for excited states => using dummy matrix with no cell index
NULLIFY (dummymat)
CALL dbcsr_allocate_matrix_set(dummymat, 1)
CALL tddfpt_dbcsr_create_by_dist(dummymat(1)%matrix, template=matrix_s(1)%matrix, &
dbcsr_dist=sub_env%dbcsr_dist, sab=sub_env%sab_orb)
CALL dbcsr_copy(A_ia_munu_sub(ispin)%matrix, dummymat(1)%matrix)
CALL calculate_lri_ks_matrix(lri_env, lri_v_int, dummymat, atomic_kind_set)
CALL dbcsr_copy(A_ia_munu_sub(ispin)%matrix, dummymat(1)%matrix)
CALL dbcsr_deallocate_matrix(dummymat(1)%matrix)
DEALLOCATE (dummymat)
END DO
CALL timestop(handle)
END SUBROUTINE tddfpt2_lri_Amat
! **************************************************************************************************
END MODULE qs_tddfpt2_lri_utils