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qs_dispersion_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! **************************************************************************************************
9!> \brief Set disperson types for DFT calculations
10!> \author JGH (04.2014)
11! **************************************************************************************************
12MODULE qs_dispersion_utils
13
14 USE atomic_kind_types, ONLY: atomic_kind_type,&
15 get_atomic_kind
16 USE cp_log_handling, ONLY: cp_get_default_logger,&
17 cp_logger_type
18 USE cp_output_handling, ONLY: cp_print_key_finished_output,&
19 cp_print_key_unit_nr
20 USE input_constants, ONLY: vdw_nl_drsll,&
21 vdw_nl_lmkll,&
22 vdw_nl_rvv10,&
23 vdw_pairpot_dftd2,&
24 vdw_pairpot_dftd3,&
25 vdw_pairpot_dftd3bj,&
26 xc_vdw_fun_nonloc,&
27 xc_vdw_fun_pairpot
28 USE input_section_types, ONLY: section_vals_get_subs_vals,&
29 section_vals_type,&
30 section_vals_val_get
31 USE kinds, ONLY: dp
32 USE physcon, ONLY: bohr,&
33 kjmol
34 USE qs_dispersion_pairpot, ONLY: qs_scaling_dftd3,&
35 qs_scaling_dftd3bj,&
36 qs_scaling_init
37 USE qs_dispersion_types, ONLY: qs_atom_dispersion_type,&
38 qs_dispersion_type
39 USE qs_environment_types, ONLY: get_qs_env,&
40 qs_environment_type
41 USE qs_kind_types, ONLY: get_qs_kind,&
42 qs_kind_type
43#include "./base/base_uses.f90"
44
45 IMPLICIT NONE
46
47 PRIVATE
48
49 CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_dispersion_utils'
50
51 PUBLIC :: qs_dispersion_env_set, qs_write_dispersion
52
53! **************************************************************************************************
54CONTAINS
55! **************************************************************************************************
56!> \brief ...
57!> \param dispersion_env ...
58!> \param xc_section ...
59! **************************************************************************************************
60 SUBROUTINE qs_dispersion_env_set(dispersion_env, xc_section)
61 TYPE(qs_dispersion_type), POINTER :: dispersion_env
62 TYPE(section_vals_type), POINTER :: xc_section
63
64 LOGICAL :: exfun, explicit
65 REAL(dp), POINTER :: params(:), scal(:)
66 TYPE(section_vals_type), POINTER :: nl_section, pp_section, vdw_section, &
67 xc_fun_section
68
69 cpassert(ASSOCIATED(dispersion_env))
70
71 ! set general defaults
72 dispersion_env%doabc = .false.
73 dispersion_env%c9cnst = .false.
74 dispersion_env%lrc = .false.
75 dispersion_env%srb = .false.
76 dispersion_env%verbose = .false.
77 dispersion_env%nd3_exclude_pair = 0
78 NULLIFY (dispersion_env%c6ab, dispersion_env%maxci, dispersion_env%r0ab, dispersion_env%rcov, &
79 dispersion_env%r2r4, dispersion_env%cn, dispersion_env%cnkind, dispersion_env%cnlist, &
80 dispersion_env%d3_exclude_pair)
81 NULLIFY (dispersion_env%q_mesh, dispersion_env%kernel, dispersion_env%d2phi_dk2, &
82 dispersion_env%d2y_dx2)
83 NULLIFY (dispersion_env%sab_vdw, dispersion_env%sab_cn)
84 NULLIFY (dispersion_env%dftd_section)
85 NULLIFY (vdw_section, xc_fun_section)
86 vdw_section => section_vals_get_subs_vals(xc_section, "vdw_potential")
87 xc_fun_section => section_vals_get_subs_vals(xc_section, "XC_FUNCTIONAL")
88 CALL section_vals_val_get(vdw_section, "POTENTIAL_TYPE", i_val=dispersion_env%type)
89 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
90 NULLIFY (pp_section)
91 pp_section => section_vals_get_subs_vals(vdw_section, "PAIR_POTENTIAL")
92 CALL section_vals_val_get(pp_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
93 CALL section_vals_val_get(pp_section, "TYPE", i_val=dispersion_env%pp_type)
94 IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
95 ! functional parameters for Grimme D2 type
96 CALL section_vals_val_get(pp_section, "EXP_PRE", r_val=dispersion_env%exp_pre)
97 CALL section_vals_val_get(pp_section, "SCALING", explicit=explicit)
98 IF (.NOT. explicit) THEN
99 CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
100 cpassert(exfun)
101 CALL qs_scaling_init(dispersion_env%scaling, vdw_section)
102 ELSE
103 CALL section_vals_val_get(pp_section, "SCALING", r_val=dispersion_env%scaling)
104 END IF
105 ELSE
106 dispersion_env%exp_pre = 0._dp
107 dispersion_env%scaling = 0._dp
108 END IF
109 IF (dispersion_env%pp_type == vdw_pairpot_dftd3 .OR. &
110 dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
111 ! functional parameters for Grimme DFT-D3 type
112 CALL section_vals_val_get(pp_section, "EPS_CN", r_val=dispersion_env%eps_cn)
113 CALL section_vals_val_get(pp_section, "CALCULATE_C9_TERM", l_val=dispersion_env%doabc)
114 CALL section_vals_val_get(pp_section, "REFERENCE_C9_TERM", l_val=dispersion_env%c9cnst)
115 CALL section_vals_val_get(pp_section, "LONG_RANGE_CORRECTION", l_val=dispersion_env%lrc)
116 CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION", l_val=dispersion_env%srb)
117 CALL section_vals_val_get(pp_section, "SHORT_RANGE_CORRECTION_PARAMETERS", r_vals=params)
118 dispersion_env%srb_params(1:4) = params(1:4)
119 ! KG corrections
120 CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION", l_val=dispersion_env%domol)
121 CALL section_vals_val_get(pp_section, "MOLECULE_CORRECTION_C8", r_val=dispersion_env%kgc8)
122 IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
123 CALL section_vals_val_get(pp_section, "D3_SCALING", explicit=explicit)
124 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
125 CALL section_vals_val_get(pp_section, "D3BJ_SCALING", explicit=explicit)
126 END IF
127 IF (.NOT. explicit) THEN
128 CALL section_vals_val_get(pp_section, "REFERENCE_FUNCTIONAL", explicit=exfun)
129 cpassert(exfun)
130 IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
131 CALL qs_scaling_dftd3(dispersion_env%s6, dispersion_env%sr6, dispersion_env%s8, vdw_section)
132 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
133 CALL qs_scaling_dftd3bj(dispersion_env%s6, dispersion_env%a1, dispersion_env%s8, &
134 dispersion_env%a2, vdw_section)
135 END IF
136 ELSE
137 IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
138 ! zero damping
139 CALL section_vals_val_get(pp_section, "D3_SCALING", r_vals=scal)
140 dispersion_env%s6 = scal(1)
141 dispersion_env%sr6 = scal(2)
142 dispersion_env%s8 = scal(3)
143 dispersion_env%a1 = 0.0_dp
144 dispersion_env%a2 = 0.0_dp
145 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
146 ! BJ damping
147 CALL section_vals_val_get(pp_section, "D3BJ_SCALING", r_vals=scal)
148 dispersion_env%s6 = scal(1)
149 dispersion_env%a1 = scal(2)
150 dispersion_env%s8 = scal(3)
151 dispersion_env%a2 = scal(4)
152 dispersion_env%sr6 = 0.0_dp
153 END IF
154 END IF
155 ELSE
156 dispersion_env%s6 = 0._dp
157 dispersion_env%sr6 = 0._dp
158 dispersion_env%s8 = 0._dp
159 dispersion_env%a1 = 0._dp
160 dispersion_env%a2 = 0._dp
161 dispersion_env%eps_cn = 0._dp
162 END IF
163 CALL section_vals_val_get(pp_section, "R_CUTOFF", r_val=dispersion_env%rc_disp)
164 CALL section_vals_val_get(pp_section, "PARAMETER_FILE_NAME", &
165 c_val=dispersion_env%parameter_file_name)
166 ! set DFTD section for output handling
167 dispersion_env%dftd_section => pp_section
168 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
169 NULLIFY (nl_section)
170 nl_section => section_vals_get_subs_vals(vdw_section, "NON_LOCAL")
171 CALL section_vals_val_get(nl_section, "VERBOSE_OUTPUT", l_val=dispersion_env%verbose)
172 CALL section_vals_val_get(nl_section, "KERNEL_FILE_NAME", &
173 c_val=dispersion_env%kernel_file_name)
174 CALL section_vals_val_get(nl_section, "TYPE", i_val=dispersion_env%nl_type)
175 CALL section_vals_val_get(nl_section, "CUTOFF", r_val=dispersion_env%pw_cutoff)
176 CALL section_vals_val_get(nl_section, "PARAMETERS", r_vals=params)
177 CALL section_vals_val_get(nl_section, "SCALE", r_val=dispersion_env%scale_rvv10)
178 dispersion_env%b_value = params(1)
179 dispersion_env%c_value = params(2)
180 END IF
181 END SUBROUTINE qs_dispersion_env_set
182
183! **************************************************************************************************
184
185! **************************************************************************************************
186!> \brief ...
187!> \param qs_env ...
188!> \param dispersion_env ...
189!> \param ounit ...
190! **************************************************************************************************
191 SUBROUTINE qs_write_dispersion(qs_env, dispersion_env, ounit)
192 TYPE(qs_environment_type), POINTER :: qs_env
193 TYPE(qs_dispersion_type), POINTER :: dispersion_env
194 INTEGER, INTENT(in), OPTIONAL :: ounit
195
196 CHARACTER(LEN=2) :: symbol
197 INTEGER :: i, ikind, nkind, output_unit
198 TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
199 TYPE(cp_logger_type), POINTER :: logger
200 TYPE(qs_atom_dispersion_type), POINTER :: disp
201 TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
202 TYPE(section_vals_type), POINTER :: dft_section
203
204 IF (PRESENT(ounit)) THEN
205 output_unit = ounit
206 ELSE
207 NULLIFY (logger)
208 logger => cp_get_default_logger()
209
210 dft_section => section_vals_get_subs_vals(qs_env%input, "DFT")
211 output_unit = cp_print_key_unit_nr(logger, dft_section, &
212 "PRINT%DFT_CONTROL_PARAMETERS", extension=".Log")
213 END IF
214
215 IF (output_unit > 0) THEN
216 ! vdW type specific output
217 IF (dispersion_env%type == xc_vdw_fun_pairpot) THEN
218 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T67,'Pair Potential')")
219 ! Pair potentials
220 IF (dispersion_env%pp_type == vdw_pairpot_dftd2) THEN
221 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'DFT-D2')")
222 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Potential Form: S. Grimme, JCC 27: 1787 (2006)')")
223 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
224 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Scaling Factor:',T73,F8.4)") dispersion_env%scaling
225 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T35,'Exp Prefactor for Damping:',T73,F8.1)") dispersion_env%exp_pre
226 CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set, qs_kind_set=qs_kind_set)
227 nkind = SIZE(atomic_kind_set)
228 DO ikind = 1, nkind
229 CALL get_atomic_kind(atomic_kind_set(ikind), element_symbol=symbol)
230 CALL get_qs_kind(qs_kind_set(ikind), dispersion=disp)
231 IF (disp%defined) THEN
232 WRITE (output_unit, fmt="(' vdW PARAMETER| ',T18,'Atom=',A2, "// &
233 "T28,'C6[J*nm^6*mol^-1]=',F8.4,T63,'r(vdW)[A]=',F8.4)") &
234 symbol, disp%c6/(1000._dp*bohr**6/kjmol), disp%vdw_radii/bohr
235 ELSE
236 WRITE (output_unit, fmt="(' vdW PARAMETER| ',T20,'Atom=',A2,T70,'not defined')")
237 END IF
238 END DO
239 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3) THEN
240 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
241 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
242 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Zero Damping')")
243 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
244 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
245 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'sr6 Scaling Factor:',T73,F8.4)") dispersion_env%sr6
246 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
247 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
248 IF (dispersion_env%nd3_exclude_pair > 0) THEN
249 DO i = 1, dispersion_env%nd3_exclude_pair
250 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Excluded Pairs: ',T76,I2,' ',I2)") &
251 dispersion_env%d3_exclude_pair(i, :)
252 END DO
253 END IF
254 ELSE IF (dispersion_env%pp_type == vdw_pairpot_dftd3bj) THEN
255 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'DFT-D3 (Version 3.1)')")
256 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Potential Form: S. Grimme et al, JCP 132: 154104 (2010)')")
257 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'BJ Damping: S. Grimme et al, JCC 32: 1456 (2011)')")
258 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff Radius [Bohr]:',T73,F8.2)") dispersion_env%rc_disp
259 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s6 Scaling Factor:',T73,F8.4)") dispersion_env%s6
260 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a1 Damping Factor:',T73,F8.4)") dispersion_env%a1
261 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'s8 Scaling Factor:',T73,F8.4)") dispersion_env%s8
262 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'a2 Damping Factor:',T73,F8.4)") dispersion_env%a2
263 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Cutoff for CN calculation:',T69,E12.4)") dispersion_env%eps_cn
264 IF (dispersion_env%nd3_exclude_pair > 0) THEN
265 DO i = 1, dispersion_env%nd3_exclude_pair
266 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T26,'Excluded Kind Pairs: ',T76,I2,' ',I2)") &
267 dispersion_env%d3_exclude_pair(i, :)
268 END DO
269 END IF
270 END IF
271 ELSE IF (dispersion_env%type == xc_vdw_fun_nonloc) THEN
272 WRITE (output_unit, fmt="(' vdW POTENTIAL| ',T61,'Non-local Functional')")
273 WRITE (output_unit, &
274 fmt="(' vdW POTENTIAL| ','Implementation: G. Roman-Perez, J. Soler, PRL 103: 096102 (2009)')")
275 WRITE (output_unit, &
276 fmt="(' vdW POTENTIAL| ',T38,' T. Thonhauser et al, PRB 76: 125112 (2007)')")
277 WRITE (output_unit, &
278 fmt="(' vdW POTENTIAL| ',T22,' R. Sabatini et al, J.Phys:Condens Matter 24: 424209 (2012)')")
279 WRITE (output_unit, &
280 fmt="(' vdW POTENTIAL| ',T16,' Based on QE implementation by Brian Kolb, Timo Thonhauser (2009)')")
281 SELECT CASE (dispersion_env%nl_type)
282 CASE DEFAULT
283 ! unknown functional
284 cpabort("")
285 CASE (vdw_nl_drsll)
286 WRITE (output_unit, &
287 fmt="(' vdW POTENTIAL| ','DRSLL Functional: M. Dion et al, PRL 92: 246401 (2004)')")
288 CASE (vdw_nl_lmkll)
289 WRITE (output_unit, &
290 fmt="(' vdW POTENTIAL| ','LMKLL Functional: K. Lee et al, PRB 82: 081101 (2010)')")
291 CASE (vdw_nl_rvv10)
292 WRITE (output_unit, &
293 fmt="(' vdW POTENTIAL| ','RVV10 Functional: R. Sabatini et al, PRB 87: 041108(R) (2013)')")
294 END SELECT
295 IF (dispersion_env%verbose) THEN
296 WRITE (output_unit, &
297 fmt="(' vdW POTENTIAL| ',' Carrying out vdW-DF run using the following parameters:')")
298 WRITE (output_unit, fmt="(' vdW POTENTIAL| ','Nqs =',I8,' Nr_points =',I8,' r_max =',F10.3)") &
299 dispersion_env%nqs, dispersion_env%nr_points, dispersion_env%r_max
300 WRITE (output_unit, fmt="(' vdW POTENTIAL| ','q_mesh =')")
301 WRITE (output_unit, fmt="(8X,4F18.8)") (dispersion_env%q_mesh(i), i=1, dispersion_env%nqs)
302 WRITE (output_unit, &
303 fmt="(' vdW POTENTIAL| ','Density cutoff for convolution [a.u.]:',T71,F10.1)") &
304 dispersion_env%pw_cutoff
305 END IF
306 END IF
307 END IF
308 IF (.NOT. PRESENT(ounit)) THEN
309 CALL cp_print_key_finished_output(output_unit, logger, dft_section, &
310 "PRINT%DFT_CONTROL_PARAMETERS")
311 END IF
312
313 END SUBROUTINE qs_write_dispersion
314
315! **************************************************************************************************
316
317END MODULE qs_dispersion_utils
318
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
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_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
input_constants
collects all constants needed in input so that they can be used without circular dependencies
Definition input_constants.F:17
input_constants::vdw_nl_rvv10
integer, parameter, public vdw_nl_rvv10
Definition input_constants.F:598
input_constants::vdw_pairpot_dftd3
integer, parameter, public vdw_pairpot_dftd3
Definition input_constants.F:595
input_constants::xc_vdw_fun_nonloc
integer, parameter, public xc_vdw_fun_nonloc
Definition input_constants.F:592
input_constants::vdw_nl_drsll
integer, parameter, public vdw_nl_drsll
Definition input_constants.F:598
input_constants::vdw_nl_lmkll
integer, parameter, public vdw_nl_lmkll
Definition input_constants.F:598
input_constants::vdw_pairpot_dftd2
integer, parameter, public vdw_pairpot_dftd2
Definition input_constants.F:595
input_constants::xc_vdw_fun_pairpot
integer, parameter, public xc_vdw_fun_pairpot
Definition input_constants.F:592
input_constants::vdw_pairpot_dftd3bj
integer, parameter, public vdw_pairpot_dftd3bj
Definition input_constants.F:595
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_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
physcon
Definition of physical constants:
Definition physcon.F:68
physcon::kjmol
real(kind=dp), parameter, public kjmol
Definition physcon.F:168
physcon::bohr
real(kind=dp), parameter, public bohr
Definition physcon.F:147
qs_dispersion_pairpot
Calculation of dispersion using pair potentials.
Definition qs_dispersion_pairpot.F:12
qs_dispersion_pairpot::qs_scaling_dftd3bj
subroutine, public qs_scaling_dftd3bj(s6, a1, s8, a2, vdw_section)
...
Definition qs_dispersion_pairpot.F:828
qs_dispersion_pairpot::qs_scaling_init
subroutine, public qs_scaling_init(scaling, vdw_section)
...
Definition qs_dispersion_pairpot.F:413
qs_dispersion_pairpot::qs_scaling_dftd3
subroutine, public qs_scaling_dftd3(s6, sr6, s8, vdw_section)
...
Definition qs_dispersion_pairpot.F:454
qs_dispersion_types
Definition of disperson types for DFT calculations.
Definition qs_dispersion_types.F:12
qs_dispersion_utils
Set disperson types for DFT calculations.
Definition qs_dispersion_utils.F:12
qs_dispersion_utils::qs_dispersion_env_set
subroutine, public qs_dispersion_env_set(dispersion_env, xc_section)
...
Definition qs_dispersion_utils.F:61
qs_dispersion_utils::qs_write_dispersion
subroutine, public qs_write_dispersion(qs_env, dispersion_env, ounit)
...
Definition qs_dispersion_utils.F:192
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
atomic_kind_types::atomic_kind_type
Provides all information about an atomic kind.
Definition atomic_kind_types.F:45
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
input_section_types::section_vals_type
stores the values of a section
Definition input_section_types.F:126
qs_dispersion_types::qs_atom_dispersion_type
Definition qs_dispersion_types.F:99
qs_dispersion_types::qs_dispersion_type
Definition qs_dispersion_types.F:31
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