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ex_property_calculation.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! **************************************************************************************************
9!> \brief Routines for property calculations of excited states
10!> \par History
11!> 02.2020 Adapted from ec_properties
12!> \author JGH
13! **************************************************************************************************
14MODULE ex_property_calculation
15 USE atomic_kind_types, ONLY: atomic_kind_type,&
16 get_atomic_kind
17 USE cell_types, ONLY: cell_type,&
18 pbc
19 USE cp_control_types, ONLY: dft_control_type
20 USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
21 dbcsr_deallocate_matrix_set
22 USE cp_log_handling, ONLY: cp_get_default_logger,&
23 cp_logger_get_default_unit_nr,&
24 cp_logger_type
25 USE cp_output_handling, ONLY: cp_p_file,&
26 cp_print_key_finished_output,&
27 cp_print_key_should_output,&
28 cp_print_key_unit_nr
29 USE cp_result_methods, ONLY: cp_results_erase,&
30 put_results
31 USE cp_result_types, ONLY: cp_result_type
32 USE dbcsr_api, ONLY: dbcsr_add,&
33 dbcsr_copy,&
34 dbcsr_create,&
35 dbcsr_dot,&
36 dbcsr_p_type,&
37 dbcsr_release,&
38 dbcsr_set,&
39 dbcsr_type
40 USE distribution_1d_types, ONLY: distribution_1d_type
41 USE input_section_types, ONLY: section_get_ival,&
42 section_get_lval,&
43 section_vals_get_subs_vals,&
44 section_vals_type,&
45 section_vals_val_get
46 USE kinds, ONLY: default_path_length,&
47 default_string_length,&
48 dp
49 USE message_passing, ONLY: mp_para_env_type
50 USE moments_utils, ONLY: get_reference_point
51 USE mulliken, ONLY: mulliken_charges
52 USE particle_types, ONLY: particle_type
53 USE physcon, ONLY: debye
54 USE qs_environment_types, ONLY: get_qs_env,&
55 qs_environment_type
56 USE qs_kind_types, ONLY: get_qs_kind,&
57 qs_kind_type
58 USE qs_moments, ONLY: build_local_moment_matrix
59 USE qs_p_env_types, ONLY: qs_p_env_type
60 USE qs_rho_types, ONLY: qs_rho_get,&
61 qs_rho_type
62#include "./base/base_uses.f90"
63
64 IMPLICIT NONE
65
66 PRIVATE
67
68 ! Global parameters
69
70 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'ex_property_calculation'
71
72 PUBLIC :: ex_properties
73
74CONTAINS
75
76! **************************************************************************************************
77!> \brief ...
78!> \param qs_env ...
79!> \param matrix_pe ...
80!> \param p_env ...
81! **************************************************************************************************
82 SUBROUTINE ex_properties(qs_env, matrix_pe, p_env)
83 TYPE(qs_environment_type), POINTER :: qs_env
84 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_pe
85 TYPE(qs_p_env_type) :: p_env
86
87 CHARACTER(LEN=*), PARAMETER :: routinen = 'ex_properties'
88
89 CHARACTER(LEN=8), DIMENSION(3) :: rlab
90 CHARACTER(LEN=default_path_length) :: filename
91 CHARACTER(LEN=default_string_length) :: description
92 INTEGER :: akind, handle, i, ia, iatom, idir, &
93 ikind, iounit, ispin, maxmom, natom, &
94 nspins, reference, unit_nr
95 LOGICAL :: magnetic, periodic, tb
96 REAL(kind=dp) :: charge, dd, q, tmp
97 REAL(kind=dp), ALLOCATABLE, DIMENSION(:) :: mcharge
98 REAL(kind=dp), DIMENSION(3) :: cdip, pdip, pedip, rcc, rdip, ria, tdip
99 REAL(kind=dp), DIMENSION(:), POINTER :: ref_point
100 TYPE(atomic_kind_type), POINTER :: atomic_kind
101 TYPE(cell_type), POINTER :: cell
102 TYPE(cp_logger_type), POINTER :: logger
103 TYPE(cp_result_type), POINTER :: results
104 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_p, matrix_s, moments
105 TYPE(dbcsr_type), POINTER :: matrix_pall
106 TYPE(dft_control_type), POINTER :: dft_control
107 TYPE(distribution_1d_type), POINTER :: local_particles
108 TYPE(mp_para_env_type), POINTER :: para_env
109 TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
110 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
111 TYPE(qs_rho_type), POINTER :: rho
112 TYPE(section_vals_type), POINTER :: print_key
113
114 CALL timeset(routinen, handle)
115
116 rlab(1) = "X"
117 rlab(2) = "Y"
118 rlab(3) = "Z"
119
120 CALL get_qs_env(qs_env=qs_env, dft_control=dft_control)
121 tb = (dft_control%qs_control%dftb .OR. dft_control%qs_control%xtb)
122
123 logger => cp_get_default_logger()
124 IF (logger%para_env%is_source()) THEN
125 iounit = cp_logger_get_default_unit_nr(logger, local=.true.)
126 ELSE
127 iounit = -1
128 END IF
129
130 print_key => section_vals_get_subs_vals(section_vals=qs_env%input, &
131 subsection_name="DFT%PRINT%MOMENTS")
132
133 IF (btest(cp_print_key_should_output(logger%iter_info, print_key), cp_p_file)) THEN
134
135 maxmom = section_get_ival(section_vals=qs_env%input, &
136 keyword_name="DFT%PRINT%MOMENTS%MAX_MOMENT")
137 periodic = section_get_lval(section_vals=qs_env%input, &
138 keyword_name="DFT%PRINT%MOMENTS%PERIODIC")
139 reference = section_get_ival(section_vals=qs_env%input, &
140 keyword_name="DFT%PRINT%MOMENTS%REFERENCE")
141 magnetic = section_get_lval(section_vals=qs_env%input, &
142 keyword_name="DFT%PRINT%MOMENTS%MAGNETIC")
143 NULLIFY (ref_point)
144 CALL section_vals_val_get(qs_env%input, "DFT%PRINT%MOMENTS%REF_POINT", r_vals=ref_point)
145 unit_nr = cp_print_key_unit_nr(logger=logger, basis_section=qs_env%input, &
146 print_key_path="DFT%PRINT%MOMENTS", extension=".dat", &
147 middle_name="moments", log_filename=.false.)
148
149 IF (iounit > 0) THEN
150 IF (unit_nr /= iounit .AND. unit_nr > 0) THEN
151 INQUIRE (unit=unit_nr, name=filename)
152 WRITE (unit=iounit, fmt="(/,T2,A,2(/,T3,A),/)") &
153 "MOMENTS", "The electric/magnetic moments are written to file:", &
154 trim(filename)
155 ELSE
156 WRITE (unit=iounit, fmt="(/,T2,A)") "ELECTRIC/MAGNETIC MOMENTS"
157 END IF
158 END IF
159
160 IF (periodic) THEN
161 cpabort("Periodic moments not implemented with TDDFT")
162 ELSE
163 cpassert(maxmom < 2)
164 cpassert(.NOT. magnetic)
165 IF (maxmom == 1) THEN
166 CALL get_qs_env(qs_env=qs_env, cell=cell, para_env=para_env)
167 ! reference point
168 CALL get_reference_point(rcc, qs_env=qs_env, reference=reference, ref_point=ref_point)
169 ! nuclear contribution
170 cdip = 0.0_dp
171 CALL get_qs_env(qs_env=qs_env, particle_set=particle_set, &
172 qs_kind_set=qs_kind_set, local_particles=local_particles)
173 DO ikind = 1, SIZE(local_particles%n_el)
174 DO ia = 1, local_particles%n_el(ikind)
175 iatom = local_particles%list(ikind)%array(ia)
176 ! fold atomic positions back into unit cell
177 ria = pbc(particle_set(iatom)%r - rcc, cell) + rcc
178 ria = ria - rcc
179 atomic_kind => particle_set(iatom)%atomic_kind
180 CALL get_atomic_kind(atomic_kind, kind_number=akind)
181 CALL get_qs_kind(qs_kind_set(akind), core_charge=charge)
182 cdip(1:3) = cdip(1:3) - charge*ria(1:3)
183 END DO
184 END DO
185 CALL para_env%sum(cdip)
186 !
187 ! electronic contribution
188 CALL get_qs_env(qs_env=qs_env, rho=rho, matrix_s=matrix_s)
189 CALL qs_rho_get(rho, rho_ao=matrix_p)
190 nspins = SIZE(matrix_p, 1)
191 IF (tb) THEN
192 ALLOCATE (matrix_pall)
193 CALL dbcsr_create(matrix_pall, template=matrix_s(1)%matrix)
194 CALL dbcsr_copy(matrix_pall, matrix_s(1)%matrix, "Moments")
195 CALL dbcsr_set(matrix_pall, 0.0_dp)
196 DO ispin = 1, nspins
197 CALL dbcsr_add(matrix_pall, matrix_p(ispin)%matrix, 1.0_dp, 1.0_dp)
198 CALL dbcsr_add(matrix_pall, matrix_pe(ispin)%matrix, 1.0_dp, 1.0_dp)
199 CALL dbcsr_add(matrix_pall, p_env%p1(ispin)%matrix, 1.0_dp, 1.0_dp)
200 END DO
201 CALL get_qs_env(qs_env=qs_env, natom=natom)
202 ! Mulliken charges
203 ALLOCATE (mcharge(natom))
204 !
205 CALL mulliken_charges(matrix_pall, matrix_s(1)%matrix, para_env, mcharge)
206 !
207 rdip = 0.0_dp
208 pdip = 0.0_dp
209 pedip = 0.0_dp
210 DO i = 1, SIZE(particle_set)
211 ria = pbc(particle_set(i)%r - rcc, cell) + rcc
212 ria = ria - rcc
213 q = mcharge(i)
214 rdip = rdip + q*ria
215 END DO
216 CALL dbcsr_release(matrix_pall)
217 DEALLOCATE (matrix_pall)
218 DEALLOCATE (mcharge)
219 ELSE
220 ! KS-DFT
221 NULLIFY (moments)
222 CALL dbcsr_allocate_matrix_set(moments, 4)
223 DO i = 1, 4
224 ALLOCATE (moments(i)%matrix)
225 CALL dbcsr_copy(moments(i)%matrix, matrix_s(1)%matrix, "Moments")
226 CALL dbcsr_set(moments(i)%matrix, 0.0_dp)
227 END DO
228 CALL build_local_moment_matrix(qs_env, moments, 1, ref_point=rcc)
229 !
230 rdip = 0.0_dp
231 pdip = 0.0_dp
232 pedip = 0.0_dp
233 DO ispin = 1, nspins
234 DO idir = 1, 3
235 CALL dbcsr_dot(matrix_pe(ispin)%matrix, moments(idir)%matrix, tmp)
236 pedip(idir) = pedip(idir) + tmp
237 CALL dbcsr_dot(matrix_p(ispin)%matrix, moments(idir)%matrix, tmp)
238 pdip(idir) = pdip(idir) + tmp
239 CALL dbcsr_dot(p_env%p1(ispin)%matrix, moments(idir)%matrix, tmp)
240 rdip(idir) = rdip(idir) + tmp
241 END DO
242 END DO
243 CALL dbcsr_deallocate_matrix_set(moments)
244 END IF
245
246 tdip = -(rdip + pedip + pdip + cdip)
247
248 IF (unit_nr > 0) THEN
249 WRITE (unit_nr, "(T3,A)") "Dipoles are based on the traditional operator."
250 dd = sqrt(sum(tdip(1:3)**2))*debye
251 WRITE (unit_nr, "(T3,A)") "Dipole moment [Debye]"
252 WRITE (unit_nr, "(T5,3(A,A,F14.8,1X),T60,A,T67,F14.8)") &
253 (trim(rlab(i)), "=", tdip(i)*debye, i=1, 3), "Total=", dd
254 WRITE (unit_nr, fmt="(T2,A,T61,E20.12)") ' DIPOLE : CheckSum =', sum(abs(tdip))
255 END IF
256 END IF
257 END IF
258
259 CALL get_qs_env(qs_env=qs_env, results=results)
260 description = "[DIPOLE]"
261 CALL cp_results_erase(results=results, description=description)
262 CALL put_results(results=results, description=description, values=tdip(1:3))
263
264 CALL cp_print_key_finished_output(unit_nr=unit_nr, logger=logger, &
265 basis_section=qs_env%input, print_key_path="DFT%PRINT%MOMENTS")
266 END IF
267
268 CALL timestop(handle)
269
270 END SUBROUTINE ex_properties
271
272END MODULE ex_property_calculation
cell_types::pbc
Definition cell_types.F:92
cp_dbcsr_operations::dbcsr_allocate_matrix_set
Definition cp_dbcsr_operations.F:81
cp_dbcsr_operations::dbcsr_deallocate_matrix_set
Definition cp_dbcsr_operations.F:89
cp_result_methods::put_results
Definition cp_result_methods.F:39
mulliken::mulliken_charges
Definition mulliken.F:36
atomic_kind_types
Define the atomic kind types and their sub types.
Definition atomic_kind_types.F:23
atomic_kind_types::get_atomic_kind
subroutine, public get_atomic_kind(atomic_kind, fist_potential, element_symbol, name, mass, kind_number, natom, atom_list, rcov, rvdw, z, qeff, apol, cpol, mm_radius, shell, shell_active, damping)
Get attributes of an atomic kind.
Definition atomic_kind_types.F:138
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
cp_log_handling
various routines to log and control the output. The idea is that decisions about where to log should ...
Definition cp_log_handling.F:41
cp_log_handling::cp_logger_get_default_unit_nr
recursive integer function, public cp_logger_get_default_unit_nr(logger, local, skip_not_ionode)
asks the default unit number of the given logger. try to use cp_logger_get_unit_nr
Definition cp_log_handling.F:567
cp_log_handling::cp_get_default_logger
type(cp_logger_type) function, pointer, public cp_get_default_logger()
returns the default logger
Definition cp_log_handling.F:234
cp_output_handling
routines to handle the output, The idea is to remove the decision of wheter to output and what to out...
Definition cp_output_handling.F:25
cp_output_handling::cp_print_key_unit_nr
integer function, public cp_print_key_unit_nr(logger, basis_section, print_key_path, extension, middle_name, local, log_filename, ignore_should_output, file_form, file_position, file_action, file_status, do_backup, on_file, is_new_file, mpi_io, fout)
...
Definition cp_output_handling.F:803
cp_output_handling::cp_print_key_finished_output
subroutine, public cp_print_key_finished_output(unit_nr, logger, basis_section, print_key_path, local, ignore_should_output, on_file, mpi_io)
should be called after you finish working with a unit obtained with cp_print_key_unit_nr,...
Definition cp_output_handling.F:1013
cp_output_handling::cp_p_file
integer, parameter, public cp_p_file
Definition cp_output_handling.F:103
cp_output_handling::cp_print_key_should_output
integer function, public cp_print_key_should_output(iteration_info, basis_section, print_key_path, used_print_key, first_time)
returns what should be done with the given property if btest(res,cp_p_store) then the property should...
Definition cp_output_handling.F:345
cp_result_methods
set of type/routines to handle the storage of results in force_envs
Definition cp_result_methods.F:17
cp_result_methods::cp_results_erase
subroutine, public cp_results_erase(results, description, nval)
erase a part of result_list
Definition cp_result_methods.F:362
cp_result_types
set of type/routines to handle the storage of results in force_envs
Definition cp_result_types.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
ex_property_calculation
Routines for property calculations of excited states.
Definition ex_property_calculation.F:14
ex_property_calculation::ex_properties
subroutine, public ex_properties(qs_env, matrix_pe, p_env)
...
Definition ex_property_calculation.F:83
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_get_ival
integer function, public section_get_ival(section_vals, keyword_name)
...
Definition input_section_types.F:973
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_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
input_section_types::section_get_lval
logical function, public section_get_lval(section_vals, keyword_name)
...
Definition input_section_types.F:1005
kinds
Defines the basic variable types.
Definition kinds.F:23
kinds::dp
integer, parameter, public dp
Definition kinds.F:34
kinds::default_string_length
integer, parameter, public default_string_length
Definition kinds.F:57
kinds::default_path_length
integer, parameter, public default_path_length
Definition kinds.F:58
message_passing
Interface to the message passing library MPI.
Definition message_passing.F:23
moments_utils
Calculates the moment integrals <a|r^m|b>
Definition moments_utils.F:15
moments_utils::get_reference_point
subroutine, public get_reference_point(rpoint, drpoint, qs_env, fist_env, reference, ref_point, ifirst, ilast)
...
Definition moments_utils.F:61
mulliken
compute mulliken charges we (currently) define them as c_i = 1/2 [ (PS)_{ii} + (SP)_{ii} ]
Definition mulliken.F:13
particle_types
Define the data structure for the particle information.
Definition particle_types.F:19
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::debye
real(kind=dp), parameter, public debye
Definition physcon.F:201
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_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_moments
Calculates the moment integrals <a|r^m|b> and <a|r x d/dr|b>
Definition qs_moments.F:14
qs_moments::build_local_moment_matrix
subroutine, public build_local_moment_matrix(qs_env, moments, nmoments, ref_point, ref_points, basis_type)
...
Definition qs_moments.F:558
qs_p_env_types
basis types for the calculation of the perturbation of density theory.
Definition qs_p_env_types.F:14
qs_rho_types
superstucture that hold various representations of the density and keeps track of which ones are vali...
Definition qs_rho_types.F:18
qs_rho_types::qs_rho_get
subroutine, public qs_rho_get(rho_struct, rho_ao, rho_ao_im, rho_ao_kp, rho_ao_im_kp, rho_r, drho_r, rho_g, drho_g, tau_r, tau_g, rho_r_valid, drho_r_valid, rho_g_valid, drho_g_valid, tau_r_valid, tau_g_valid, tot_rho_r, tot_rho_g, rho_r_sccs, soft_valid, complex_rho_ao)
returns info about the density described by this object. If some representation is not available an e...
Definition qs_rho_types.F:229
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
cell_types::cell_type
Type defining parameters related to the simulation cell.
Definition cell_types.F:55
cp_control_types::dft_control_type
Definition cp_control_types.F:559
cp_log_handling::cp_logger_type
type of a logger, at the moment it contains just a print level starting at which level it should be l...
Definition cp_log_handling.F:140
cp_result_types::cp_result_type
contains arbitrary information which need to be stored
Definition cp_result_types.F:73
distribution_1d_types::distribution_1d_type
structure to store local (to a processor) ordered lists of integers.
Definition distribution_1d_types.F:62
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
message_passing::mp_para_env_type
stores all the informations relevant to an mpi environment
Definition message_passing.F:763
particle_types::particle_type
Definition particle_types.F:35
qs_environment_types::qs_environment_type
Definition qs_environment_types.F:215
qs_kind_types::qs_kind_type
Provides all information about a quickstep kind.
Definition qs_kind_types.F:171
qs_p_env_types::qs_p_env_type
Represent a qs system that is perturbed. Can calculate the linear operator and the rhs of the system ...
Definition qs_p_env_types.F:58
qs_rho_types::qs_rho_type
keeps the density in various representations, keeping track of which ones are valid.
Definition qs_rho_types.F:62