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qs_tddfpt2_lri_utils.F
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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 MODULE qs_tddfpt2_lri_utils
9 
10  USE atomic_kind_types, ONLY: atomic_kind_type
11  USE auto_basis, ONLY: create_lri_aux_basis_set
12  USE basis_set_container_types, ONLY: add_basis_set_to_container
13  USE basis_set_output, ONLY: print_basis_set_file
14  USE basis_set_types, ONLY: get_gto_basis_set,&
15  gto_basis_set_type,&
16  init_orb_basis_set,&
17  sort_gto_basis_set
18  USE cell_types, ONLY: cell_type
19  USE cp_control_types, ONLY: dft_control_type,&
20  tddfpt2_control_type
21  USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set
22  USE dbcsr_api, ONLY: dbcsr_copy,&
23  dbcsr_deallocate_matrix,&
24  dbcsr_p_type
25  USE distribution_1d_types, ONLY: distribution_1d_type
26  USE distribution_2d_types, ONLY: distribution_2d_type
27  USE input_section_types, ONLY: section_vals_get,&
28  section_vals_get_subs_vals,&
29  section_vals_type,&
30  section_vals_val_get
31  USE kinds, ONLY: dp
32  USE lri_environment_init, ONLY: lri_env_basis,&
33  lri_env_init
34  USE lri_environment_methods, ONLY: build_lri_matrices
35  USE lri_environment_types, ONLY: lri_environment_type,&
36  lri_kind_type
37  USE lri_ks_methods, ONLY: calculate_lri_ks_matrix
38  USE message_passing, ONLY: mp_para_env_type
39  USE molecule_types, ONLY: molecule_type
40  USE orbital_pointers, ONLY: init_orbital_pointers
41  USE orbital_transformation_matrices, ONLY: init_spherical_harmonics
42  USE particle_types, ONLY: particle_type
43  USE qs_environment_types, ONLY: get_qs_env,&
44  qs_environment_type
45  USE qs_interactions, ONLY: init_interaction_radii_orb_basis
46  USE qs_kernel_types, ONLY: kernel_env_type
47  USE qs_kind_types, ONLY: get_qs_kind,&
48  get_qs_kind_set,&
49  qs_kind_type
50  USE qs_neighbor_list_types, ONLY: neighbor_list_set_p_type
51  USE qs_neighbor_lists, ONLY: atom2d_build,&
52  atom2d_cleanup,&
53  build_neighbor_lists,&
54  local_atoms_type,&
55  pair_radius_setup,&
56  write_neighbor_lists
57  USE qs_tddfpt2_subgroups, ONLY: tddfpt_dbcsr_create_by_dist,&
58  tddfpt_subgroup_env_type
59 #include "./base/base_uses.f90"
60 
61  IMPLICIT NONE
62 
63  PRIVATE
64 
65  CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_tddfpt2_lri_utils'
66 
67  PUBLIC:: tddfpt2_lri_init, tddfpt2_lri_amat
68 
69 CONTAINS
70 
71 ! **************************************************************************************************
72 !> \brief Initialize LRI environment, basis, neighborlists and matrices
73 !> \param qs_env ...
74 !> \param kernel_env ...
75 !> \param lri_section ...
76 !> \param tddfpt_print_section ...
77 ! **************************************************************************************************
78  SUBROUTINE tddfpt2_lri_init(qs_env, kernel_env, lri_section, tddfpt_print_section)
79 
80  TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
81  TYPE(kernel_env_type) :: kernel_env
82  TYPE(section_vals_type), INTENT(IN), POINTER :: lri_section, tddfpt_print_section
83 
84  CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt2_lri_init'
85 
86  INTEGER :: basis_sort, handle, ikind, lmax_sphere, &
87  maxl, maxlgto, maxlgto_lri, nkind
88  LOGICAL :: explicit, mic, molecule_only, &
89  redefine_interaction_radii
90  LOGICAL, ALLOCATABLE, DIMENSION(:) :: orb_present
91  REAL(dp) :: subcells
92  REAL(dp), ALLOCATABLE, DIMENSION(:) :: orb_radius
93  REAL(dp), ALLOCATABLE, DIMENSION(:, :) :: pair_radius
94  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
95  TYPE(cell_type), POINTER :: cell
96  TYPE(dft_control_type), POINTER :: dft_control
97  TYPE(distribution_1d_type), POINTER :: distribution_1d
98  TYPE(distribution_2d_type), POINTER :: distribution_2d
99  TYPE(gto_basis_set_type), POINTER :: orb_basis_set, p_lri_aux_basis
100  TYPE(local_atoms_type), ALLOCATABLE, DIMENSION(:) :: atom2d
101  TYPE(lri_environment_type), POINTER :: lri_env
102  TYPE(molecule_type), DIMENSION(:), POINTER :: molecule_set
103  TYPE(mp_para_env_type), POINTER :: para_env
104  TYPE(neighbor_list_set_p_type), DIMENSION(:), &
105  POINTER :: soo_list
106  TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
107  TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
108  TYPE(qs_kind_type), POINTER :: qs_kind
109  TYPE(section_vals_type), POINTER :: neighbor_list_section, print_section
110  TYPE(tddfpt2_control_type), POINTER :: tddfpt2_control
111 
112  CALL timeset(routinen, handle)
113 
114  CALL get_qs_env(qs_env, dft_control=dft_control)
115  tddfpt2_control => dft_control%tddfpt2_control
116 
117  NULLIFY (kernel_env%full_kernel%lri_env)
118  ! initialize lri_env
119  CALL lri_env_init(kernel_env%full_kernel%lri_env, lri_section)
120  NULLIFY (lri_env)
121  lri_env => kernel_env%full_kernel%lri_env
122  redefine_interaction_radii = .false.
123 
124  ! exact_1c_terms not implemented
125  IF (lri_env%exact_1c_terms) THEN
126  cpabort("TDDFT with LRI and exact one-center terms not implemented")
127  END IF
128 
129  ! check if LRI_AUX basis is available
130  CALL get_qs_env(qs_env, qs_kind_set=qs_kind_set)
131  nkind = SIZE(qs_kind_set)
132  DO ikind = 1, nkind
133  NULLIFY (p_lri_aux_basis)
134  qs_kind => qs_kind_set(ikind)
135  CALL get_qs_kind(qs_kind, basis_set=p_lri_aux_basis, basis_type="P_LRI_AUX")
136  IF (.NOT. (ASSOCIATED(p_lri_aux_basis))) THEN
137  ! Generate a default basis
138  redefine_interaction_radii = .true.
139  CALL create_lri_aux_basis_set(p_lri_aux_basis, qs_kind, &
140  dft_control%auto_basis_p_lri_aux, lri_env%exact_1c_terms, &
141  tda_kernel=.true.)
142  CALL add_basis_set_to_container(qs_kind%basis_sets, p_lri_aux_basis, "P_LRI_AUX")
143  END IF
144  END DO !nkind
145  ! needs to be done here if p_lri_aux_basis is not specified explicitly
146  IF (redefine_interaction_radii) THEN
147  DO ikind = 1, nkind
148  CALL get_qs_kind(qs_kind_set(ikind), basis_set=p_lri_aux_basis, basis_type="P_LRI_AUX")
149  IF (ASSOCIATED(p_lri_aux_basis)) THEN
150  CALL init_orb_basis_set(p_lri_aux_basis) ! standardly done in init_qs_kind
151  basis_sort = 0
152  CALL sort_gto_basis_set(p_lri_aux_basis, basis_sort)
153  CALL init_interaction_radii_orb_basis(p_lri_aux_basis, dft_control%qs_control%eps_pgf_orb)
154  END IF
155  END DO
156  END IF
157 
158  print_section => section_vals_get_subs_vals(tddfpt_print_section, "BASIS_SET_FILE")
159  CALL section_vals_get(print_section, explicit=explicit)
160  IF (explicit) THEN
161  CALL print_basis_set_file(qs_env, print_section)
162  END IF
163 
164  !set maxl as in qs_environment for gs lri
165  CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto)
166  CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto_lri, basis_type="P_LRI_AUX")
167  !take maxlgto from lri basis if larger (usually)
168  maxlgto = max(maxlgto, maxlgto_lri)
169  lmax_sphere = 2*maxlgto
170  maxl = max(2*maxlgto, lmax_sphere) + 1
171 
172  CALL init_orbital_pointers(maxl)
173  CALL init_spherical_harmonics(maxl, 0)
174 
175  ! initialize LRI basis sets
176  CALL lri_env_basis("P_LRI", qs_env, lri_env, qs_kind_set)
177 
178 ! check for debugging that automatically generated basis is available
179 ! DO ikind= 1, nkind
180 ! qs_kind => qs_kind_set(ikind)
181 ! CALL get_qs_kind(qs_kind, basis_set=p_lri_aux_basis, basis_type="P_LRI_AUX")
182 ! CALL get_gto_basis_set(gto_basis_set=p_lri_aux_basis, set_radius=set_radius,&
183 ! pgf_radius=pgf_radius)
184 ! END DO !nkind
185 
186  ! set up LRI neighbor list soo_list => same as in qs_neighbor_lists for ground-state LRI
187  NULLIFY (cell, para_env, particle_set)
188  CALL get_qs_env(qs_env, para_env=para_env, cell=cell, particle_set=particle_set)
189 
190  NULLIFY (distribution_1d, distribution_2d, atomic_kind_set, molecule_set)
191  CALL get_qs_env(qs_env, local_particles=distribution_1d, distribution_2d=distribution_2d, &
192  atomic_kind_set=atomic_kind_set, molecule_set=molecule_set)
193 
194  ALLOCATE (atom2d(nkind))
195  molecule_only = .false. !this still needs to be checked
196  CALL atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, &
197  molecule_set, molecule_only, particle_set=particle_set)
198 
199  ALLOCATE (orb_present(nkind), orb_radius(nkind), pair_radius(nkind, nkind))
200  orb_radius(:) = 0.0_dp
201  pair_radius(:, :) = 0.0_dp
202  orb_present(:) = .false.
203  DO ikind = 1, nkind
204  CALL get_qs_kind(qs_kind_set(ikind), basis_set=orb_basis_set, basis_type="ORB")
205  IF (ASSOCIATED(orb_basis_set)) THEN
206  orb_present(ikind) = .true.
207  CALL get_gto_basis_set(gto_basis_set=orb_basis_set, kind_radius=orb_radius(ikind))
208  ELSE
209  orb_present(ikind) = .false.
210  END IF
211  END DO ! ikind
212 
213  CALL pair_radius_setup(orb_present, orb_present, orb_radius, orb_radius, pair_radius)
214 
215  NULLIFY (soo_list)
216  soo_list => lri_env%soo_list
217  mic = .true. !enforcing minimum image convention
218  CALL section_vals_val_get(qs_env%input, "DFT%SUBCELLS", r_val=subcells)
219  CALL build_neighbor_lists(soo_list, particle_set, atom2d, cell, pair_radius, &
220  mic=mic, molecular=molecule_only, subcells=subcells, nlname="soo_list")
221 
222  ! make this a TDDFT neighborlist
223  neighbor_list_section => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%NEIGHBOR_LISTS")
224  CALL write_neighbor_lists(soo_list, particle_set, cell, para_env, neighbor_list_section, &
225  "/SOO_LIST", "soo_list", "ORBITAL ORBITAL (RI)")
226  lri_env%soo_list => soo_list
227 
228  CALL atom2d_cleanup(atom2d)
229 
230  DEALLOCATE (orb_present, orb_radius, pair_radius)
231 
232  ! calculate LRI integrals
233  lri_env%ppl_ri = .false. ! make sure that option is not available for ES
234  CALL build_lri_matrices(lri_env, qs_env)
235  kernel_env%full_kernel%lri_env => lri_env
236 
237 ! CALL get_condition_number_of_overlap(lri_env)
238 
239  CALL timestop(handle)
240 
241  END SUBROUTINE tddfpt2_lri_init
242 ! **************************************************************************************************
243 !> \brief Calculate contribution to response vector for LRI
244 !> \param qs_env ...
245 !> \param sub_env ...
246 !> \param lri_env ...
247 !> \param lri_v_int ...
248 !> \param A_ia_munu_sub ...
249 ! **************************************************************************************************
250  SUBROUTINE tddfpt2_lri_amat(qs_env, sub_env, lri_env, lri_v_int, A_ia_munu_sub)
251  TYPE(qs_environment_type), INTENT(IN), POINTER :: qs_env
252  TYPE(tddfpt_subgroup_env_type), INTENT(IN) :: sub_env
253  TYPE(lri_environment_type), INTENT(IN), POINTER :: lri_env
254  TYPE(lri_kind_type), DIMENSION(:), INTENT(IN), &
255  POINTER :: lri_v_int
256  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: a_ia_munu_sub
257 
258  CHARACTER(len=*), PARAMETER :: routinen = 'tddfpt2_lri_Amat'
259 
260  INTEGER :: handle, ispin, nspins
261  TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
262  TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dummymat, matrix_s
263 
264  CALL timeset(routinen, handle)
265  NULLIFY (atomic_kind_set)
266  NULLIFY (matrix_s)
267  CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, matrix_s=matrix_s)
268  nspins = SIZE(a_ia_munu_sub)
269  DO ispin = 1, nspins!
270  !no kpoints for excited states => using dummy matrix with no cell index
271  NULLIFY (dummymat)
272  CALL dbcsr_allocate_matrix_set(dummymat, 1)
273  CALL tddfpt_dbcsr_create_by_dist(dummymat(1)%matrix, template=matrix_s(1)%matrix, &
274  dbcsr_dist=sub_env%dbcsr_dist, sab=sub_env%sab_orb)
275 
276  CALL dbcsr_copy(a_ia_munu_sub(ispin)%matrix, dummymat(1)%matrix)
277 
278  CALL calculate_lri_ks_matrix(lri_env, lri_v_int, dummymat, atomic_kind_set)
279 
280  CALL dbcsr_copy(a_ia_munu_sub(ispin)%matrix, dummymat(1)%matrix)
281 
282  CALL dbcsr_deallocate_matrix(dummymat(1)%matrix)
283  DEALLOCATE (dummymat)
284  END DO
285  CALL timestop(handle)
286 
287  END SUBROUTINE tddfpt2_lri_amat
288 ! **************************************************************************************************
289 END MODULE qs_tddfpt2_lri_utils
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition: cp_dbcsr_operations.F:81
atomic_kind_types
Define the atomic kind types and their sub types.
Definition: atomic_kind_types.F:23
auto_basis
Automatic generation of auxiliary basis sets of different kind.
Definition: auto_basis.F:15
auto_basis::create_lri_aux_basis_set
subroutine, public create_lri_aux_basis_set(lri_aux_basis_set, qs_kind, basis_cntrl, exact_1c_terms, tda_kernel)
Create a LRI_AUX basis set using some heuristics.
Definition: auto_basis.F:224
basis_set_container_types
Definition: basis_set_container_types.F:13
basis_set_container_types::add_basis_set_to_container
subroutine, public add_basis_set_to_container(container, basis_set, basis_set_type)
...
Definition: basis_set_container_types.F:149
basis_set_output
Print basis sets in CP2K format.
Definition: basis_set_output.F:13
basis_set_output::print_basis_set_file
subroutine, public print_basis_set_file(qs_env, base_section)
...
Definition: basis_set_output.F:53
basis_set_types
Definition: basis_set_types.F:15
basis_set_types::sort_gto_basis_set
subroutine, public sort_gto_basis_set(basis_set, sort_method)
sort basis sets w.r.t. radius
Definition: basis_set_types.F:2567
basis_set_types::init_orb_basis_set
subroutine, public init_orb_basis_set(gto_basis_set)
Initialise a Gaussian-type orbital (GTO) basis set data set.
Definition: basis_set_types.F:1057
basis_set_types::get_gto_basis_set
subroutine, public get_gto_basis_set(gto_basis_set, name, aliases, norm_type, kind_radius, ncgf, nset, nsgf, cgf_symbol, sgf_symbol, norm_cgf, set_radius, lmax, lmin, lx, ly, lz, m, ncgf_set, npgf, nsgf_set, nshell, cphi, pgf_radius, sphi, scon, zet, first_cgf, first_sgf, l, last_cgf, last_sgf, n, gcc, maxco, maxl, maxpgf, maxsgf_set, maxshell, maxso, nco_sum, npgf_sum, nshell_sum, maxder, short_kind_radius)
...
Definition: basis_set_types.F:615
cell_types
Handles all functions related to the CELL.
Definition: cell_types.F:15
cp_control_types
Defines control structures, which contain the parameters and the settings for the DFT-based calculati...
Definition: cp_control_types.F:12
cp_dbcsr_operations
DBCSR operations in CP2K.
Definition: cp_dbcsr_operations.F:18
distribution_1d_types
stores a lists of integer that are local to a processor. The idea is that these integers represent ob...
Definition: distribution_1d_types.F:24
distribution_2d_types
stores a mapping of 2D info (e.g. matrix) on a 2D processor distribution (i.e. blacs grid) where cpus...
Definition: distribution_2d_types.F:15
input_section_types
objects that represent the structure of input sections and the data contained in an input section
Definition: input_section_types.F:15
input_section_types::section_vals_get_subs_vals
recursive type(section_vals_type) function, pointer, public section_vals_get_subs_vals(section_vals, subsection_name, i_rep_section, can_return_null)
returns the values of the requested subsection
Definition: input_section_types.F:724
input_section_types::section_vals_get
subroutine, public section_vals_get(section_vals, ref_count, n_repetition, n_subs_vals_rep, section, explicit)
returns various attributes about the section_vals
Definition: input_section_types.F:697
input_section_types::section_vals_val_get
subroutine, public section_vals_val_get(section_vals, keyword_name, i_rep_section, i_rep_val, n_rep_val, val, l_val, i_val, r_val, c_val, l_vals, i_vals, r_vals, c_vals, explicit)
returns the requested value
Definition: input_section_types.F:1040
kinds
Defines the basic variable types.
Definition: kinds.F:23
kinds::dp
integer, parameter, public dp
Definition: kinds.F:34
lri_environment_init
initializes the environment for lri lri : local resolution of the identity
Definition: lri_environment_init.F:15
lri_environment_init::lri_env_init
subroutine, public lri_env_init(lri_env, lri_section)
initializes the lri env
Definition: lri_environment_init.F:64
lri_environment_init::lri_env_basis
subroutine, public lri_env_basis(ri_type, qs_env, lri_env, qs_kind_set)
initializes the lri env
Definition: lri_environment_init.F:125
lri_environment_methods
Calculates integral matrices for LRIGPW method lri : local resolution of the identity.
Definition: lri_environment_methods.F:18
lri_environment_methods::build_lri_matrices
subroutine, public build_lri_matrices(lri_env, qs_env)
creates and initializes an lri_env
Definition: lri_environment_methods.F:105
lri_environment_types
contains the types and subroutines for dealing with the lri_env lri : local resolution of the identit...
Definition: lri_environment_types.F:18
lri_ks_methods
routines that build the Kohn-Sham matrix for the LRIGPW and xc parts
Definition: lri_ks_methods.F:15
lri_ks_methods::calculate_lri_ks_matrix
subroutine, public calculate_lri_ks_matrix(lri_env, lri_v_int, h_matrix, atomic_kind_set, cell_to_index)
update of LRIGPW KS matrix
Definition: lri_ks_methods.F:65
message_passing
Interface to the message passing library MPI.
Definition: message_passing.F:23
molecule_types
Define the data structure for the molecule information.
Definition: molecule_types.F:16
orbital_pointers
Provides Cartesian and spherical orbital pointers and indices.
Definition: orbital_pointers.F:15
orbital_pointers::init_orbital_pointers
subroutine, public init_orbital_pointers(maxl)
Initialize or update the orbital pointers.
Definition: orbital_pointers.F:253
orbital_transformation_matrices
Calculation of the spherical harmonics and the corresponding orbital transformation matrices.
Definition: orbital_transformation_matrices.F:17
orbital_transformation_matrices::init_spherical_harmonics
subroutine, public init_spherical_harmonics(maxl, output_unit)
Initialize or update the orbital transformation matrices.
Definition: orbital_transformation_matrices.F:256
particle_types
Define the data structure for the particle information.
Definition: particle_types.F:19
qs_environment_types
Definition: qs_environment_types.F:14
qs_environment_types::get_qs_env
subroutine, public get_qs_env(qs_env, atomic_kind_set, qs_kind_set, cell, super_cell, cell_ref, use_ref_cell, kpoints, dft_control, mos, sab_orb, sab_all, qmmm, qmmm_periodic, sac_ae, sac_ppl, sac_lri, sap_ppnl, sab_vdw, sab_scp, sap_oce, sab_lrc, sab_se, sab_xtbe, sab_tbe, sab_core, sab_xb, sab_xtb_nonbond, sab_almo, sab_kp, sab_kp_nosym, particle_set, energy, force, matrix_h, matrix_h_im, matrix_ks, matrix_ks_im, matrix_vxc, run_rtp, rtp, matrix_h_kp, matrix_h_im_kp, matrix_ks_kp, matrix_ks_im_kp, matrix_vxc_kp, kinetic_kp, matrix_s_kp, matrix_w_kp, matrix_s_RI_aux_kp, matrix_s, matrix_s_RI_aux, matrix_w, matrix_p_mp2, matrix_p_mp2_admm, rho, rho_xc, pw_env, ewald_env, ewald_pw, active_space, mpools, input, para_env, blacs_env, scf_control, rel_control, kinetic, qs_charges, vppl, rho_core, rho_nlcc, rho_nlcc_g, ks_env, ks_qmmm_env, wf_history, scf_env, local_particles, local_molecules, distribution_2d, dbcsr_dist, molecule_kind_set, molecule_set, subsys, cp_subsys, oce, local_rho_set, rho_atom_set, task_list, task_list_soft, rho0_atom_set, rho0_mpole, rhoz_set, ecoul_1c, rho0_s_rs, rho0_s_gs, do_kpoints, has_unit_metric, requires_mo_derivs, mo_derivs, mo_loc_history, nkind, natom, nelectron_total, nelectron_spin, efield, neighbor_list_id, linres_control, xas_env, virial, cp_ddapc_env, cp_ddapc_ewald, outer_scf_history, outer_scf_ihistory, x_data, et_coupling, dftb_potential, results, se_taper, se_store_int_env, se_nddo_mpole, se_nonbond_env, admm_env, lri_env, lri_density, exstate_env, ec_env, dispersion_env, gcp_env, vee, rho_external, external_vxc, mask, mp2_env, bs_env, kg_env, WannierCentres, atprop, ls_scf_env, do_transport, transport_env, v_hartree_rspace, s_mstruct_changed, rho_changed, potential_changed, forces_up_to_date, mscfg_env, almo_scf_env, gradient_history, variable_history, embed_pot, spin_embed_pot, polar_env, mos_last_converged, rhs)
Get the QUICKSTEP environment.
Definition: qs_environment_types.F:502
qs_interactions
Calculate the interaction radii for the operator matrix calculation.
Definition: qs_interactions.F:17
qs_interactions::init_interaction_radii_orb_basis
subroutine, public init_interaction_radii_orb_basis(orb_basis_set, eps_pgf_orb, eps_pgf_short)
...
Definition: qs_interactions.F:420
qs_kernel_types
Definition: qs_kernel_types.F:8
qs_kind_types
Define the quickstep kind type and their sub types.
Definition: qs_kind_types.F:23
qs_kind_types::get_qs_kind
subroutine, public get_qs_kind(qs_kind, basis_set, basis_type, ncgf, nsgf, all_potential, tnadd_potential, gth_potential, sgp_potential, upf_potential, se_parameter, dftb_parameter, xtb_parameter, dftb3_param, zeff, elec_conf, mao, lmax_dftb, alpha_core_charge, ccore_charge, core_charge, core_charge_radius, paw_proj_set, paw_atom, hard_radius, hard0_radius, max_rad_local, covalent_radius, vdw_radius, gpw_r3d_rs_type_forced, harmonics, max_iso_not0, max_s_harm, grid_atom, ngrid_ang, ngrid_rad, lmax_rho0, dft_plus_u_atom, l_of_dft_plus_u, n_of_dft_plus_u, u_minus_j, U_of_dft_plus_u, J_of_dft_plus_u, alpha_of_dft_plus_u, beta_of_dft_plus_u, J0_of_dft_plus_u, occupation_of_dft_plus_u, dispersion, bs_occupation, magnetization, no_optimize, addel, laddel, naddel, orbitals, max_scf, eps_scf, smear, u_ramping, u_minus_j_target, eps_u_ramping, init_u_ramping_each_scf, reltmat, ghost, floating, name, element_symbol, pao_basis_size, pao_potentials, pao_descriptors, nelec)
Get attributes of an atomic kind.
Definition: qs_kind_types.F:451
qs_kind_types::get_qs_kind_set
subroutine, public get_qs_kind_set(qs_kind_set, all_potential_present, tnadd_potential_present, gth_potential_present, sgp_potential_present, paw_atom_present, dft_plus_u_atom_present, maxcgf, maxsgf, maxco, maxco_proj, maxgtops, maxlgto, maxlprj, maxnset, maxsgf_set, ncgf, npgf, nset, nsgf, nshell, maxpol, maxlppl, maxlppnl, maxppnl, nelectron, maxder, max_ngrid_rad, max_sph_harm, maxg_iso_not0, lmax_rho0, basis_rcut, basis_type, total_zeff_corr)
Get attributes of an atomic kind set.
Definition: qs_kind_types.F:864
qs_neighbor_list_types
Define the neighbor list data types and the corresponding functionality.
Definition: qs_neighbor_list_types.F:17
qs_neighbor_lists
Generate the atomic neighbor lists.
Definition: qs_neighbor_lists.F:19
qs_neighbor_lists::atom2d_cleanup
subroutine, public atom2d_cleanup(atom2d)
free the internals of atom2d
Definition: qs_neighbor_lists.F:131
qs_neighbor_lists::pair_radius_setup
subroutine, public pair_radius_setup(present_a, present_b, radius_a, radius_b, pair_radius, prmin)
...
Definition: qs_neighbor_lists.F:1618
qs_neighbor_lists::build_neighbor_lists
subroutine, public build_neighbor_lists(ab_list, particle_set, atom, cell, pair_radius, subcells, mic, symmetric, molecular, subset_of_mol, current_subset, operator_type, nlname, atomb_to_keep)
Build simple pair neighbor lists.
Definition: qs_neighbor_lists.F:1020
qs_neighbor_lists::write_neighbor_lists
subroutine, public write_neighbor_lists(ab, particle_set, cell, para_env, neighbor_list_section, nl_type, middle_name, nlname)
Write a set of neighbor lists to the output unit.
Definition: qs_neighbor_lists.F:1769
qs_neighbor_lists::atom2d_build
subroutine, public atom2d_build(atom2d, distribution_1d, distribution_2d, atomic_kind_set, molecule_set, molecule_only, particle_set)
Build some distribution structure of atoms, refactored from build_qs_neighbor_lists.
Definition: qs_neighbor_lists.F:173
qs_tddfpt2_lri_utils
Definition: qs_tddfpt2_lri_utils.F:8
qs_tddfpt2_lri_utils::tddfpt2_lri_amat
subroutine, public tddfpt2_lri_amat(qs_env, sub_env, lri_env, lri_v_int, A_ia_munu_sub)
Calculate contribution to response vector for LRI.
Definition: qs_tddfpt2_lri_utils.F:251
qs_tddfpt2_lri_utils::tddfpt2_lri_init
subroutine, public tddfpt2_lri_init(qs_env, kernel_env, lri_section, tddfpt_print_section)
Initialize LRI environment, basis, neighborlists and matrices.
Definition: qs_tddfpt2_lri_utils.F:79
qs_tddfpt2_subgroups
Definition: qs_tddfpt2_subgroups.F:8
qs_tddfpt2_subgroups::tddfpt_dbcsr_create_by_dist
subroutine, public tddfpt_dbcsr_create_by_dist(matrix, template, dbcsr_dist, sab)
Create a DBCSR matrix based on a template matrix, distribution object, and the list of neighbours.
Definition: qs_tddfpt2_subgroups.F:741