Home
last modified time | relevance | path

Searched refs:basis_set_b (Results 1 – 25 of 60) sorted by relevance

123

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_operators_ao.F168 lb_max => basis_set_b%lmax
169 lb_min => basis_set_b%lmin
170 npgfb => basis_set_b%npgf
171 nsetb = basis_set_b%nset
175 sphi_b => basis_set_b%sphi
176 zetb => basis_set_b%zet
527 nsetb = basis_set_b%nset
532 zetb => basis_set_b%zet
910 zetb => basis_set_b%zet
1187 zetb => basis_set_b%zet
[all …]
H A Dqs_overlap.F362 lb_max => basis_set_b%lmax
363 lb_min => basis_set_b%lmin
364 npgfb => basis_set_b%npgf
365 nsetb = basis_set_b%nset
369 scon_b => basis_set_b%scon
370 zetb => basis_set_b%zet
678 npgfb => basis_set_b%npgf
679 nsetb = basis_set_b%nset
684 zetb => basis_set_b%zet
887 nsetb = basis_set_b%nset
[all …]
H A Dqs_fermi_contact.F161 IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
175 first_sgfb => basis_set_b%first_sgf
176 lb_max => basis_set_b%lmax
177 lb_min => basis_set_b%lmin
178 npgfb => basis_set_b%npgf
179 nsetb = basis_set_b%nset
180 nsgfb => basis_set_b%nsgf_set
181 rpgfb => basis_set_b%pgf_radius
182 set_radius_b => basis_set_b%set_radius
183 sphi_b => basis_set_b%sphi
[all …]
H A Dqs_spin_orbit.F161 IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
175 first_sgfb => basis_set_b%first_sgf
176 lb_max => basis_set_b%lmax
177 lb_min => basis_set_b%lmin
178 npgfb => basis_set_b%npgf
179 nsetb = basis_set_b%nset
180 nsgfb => basis_set_b%nsgf_set
181 rpgfb => basis_set_b%pgf_radius
182 set_radius_b => basis_set_b%set_radius
183 sphi_b => basis_set_b%sphi
[all …]
H A Dqs_elec_field.F164 IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
178 first_sgfb => basis_set_b%first_sgf
179 lb_max => basis_set_b%lmax
180 lb_min => basis_set_b%lmin
181 npgfb => basis_set_b%npgf
182 nsetb = basis_set_b%nset
183 nsgfb => basis_set_b%nsgf_set
184 rpgfb => basis_set_b%pgf_radius
185 set_radius_b => basis_set_b%set_radius
186 sphi_b => basis_set_b%sphi
[all …]
H A Dcommutator_rkinetic.F138 IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
151 first_sgfb => basis_set_b%first_sgf
152 lb_max => basis_set_b%lmax
153 lb_min => basis_set_b%lmin
154 npgfb => basis_set_b%npgf
155 nsetb = basis_set_b%nset
156 nsgfb => basis_set_b%nsgf_set
157 rpgfb => basis_set_b%pgf_radius
158 set_radius_b => basis_set_b%set_radius
159 scon_b => basis_set_b%scon
[all …]
H A Dec_efield_local.F260 IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
273 first_sgfb => basis_set_b%first_sgf
274 lb_max => basis_set_b%lmax
275 lb_min => basis_set_b%lmin
276 npgfb => basis_set_b%npgf
277 nsetb = basis_set_b%nset
278 nsgfb => basis_set_b%nsgf_set
279 rpgfb => basis_set_b%pgf_radius
280 set_radius_b => basis_set_b%set_radius
281 sphi_b => basis_set_b%sphi
[all …]
H A Dqs_moments.F218 lb_max => basis_set_b%lmax
219 npgfb => basis_set_b%npgf
220 nsetb = basis_set_b%nset
225 zetb => basis_set_b%zet
467 nsetb = basis_set_b%nset
472 zetb => basis_set_b%zet
745 nsetb = basis_set_b%nset
750 zetb => basis_set_b%zet
942 nsetb = basis_set_b%nset
947 zetb => basis_set_b%zet
[all …]
H A Dqs_efield_local.F274 IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
287 first_sgfb => basis_set_b%first_sgf
288 lb_max => basis_set_b%lmax
289 lb_min => basis_set_b%lmin
290 npgfb => basis_set_b%npgf
291 nsetb = basis_set_b%nset
292 nsgfb => basis_set_b%nsgf_set
293 rpgfb => basis_set_b%pgf_radius
294 set_radius_b => basis_set_b%set_radius
295 sphi_b => basis_set_b%sphi
[all …]
H A Dqs_kinetic.F292 IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
309 first_sgfb => basis_set_b%first_sgf
310 lb_max => basis_set_b%lmax
311 lb_min => basis_set_b%lmin
312 npgfb => basis_set_b%npgf
313 nsetb = basis_set_b%nset
314 nsgfb => basis_set_b%nsgf_set
315 rpgfb => basis_set_b%pgf_radius
316 set_radius_b => basis_set_b%set_radius
317 scon_b => basis_set_b%scon
[all …]
H A Dkg_tnadd_mat.F247 IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
267 first_sgfb => basis_set_b%first_sgf
268 lb_max => basis_set_b%lmax
269 lb_min => basis_set_b%lmin
270 npgfb => basis_set_b%npgf
271 nsetb = basis_set_b%nset
272 nsgfb => basis_set_b%nsgf_set
273 rpgfb => basis_set_b%pgf_radius
274 set_radius_b => basis_set_b%set_radius
275 sphi_b => basis_set_b%sphi
[all …]
H A Dqs_o3c_methods.F116 basis_set_b => basis_set_list_b(jkind)%gto_basis_set
130 first_sgfb => basis_set_b%first_sgf
131 lb_max => basis_set_b%lmax
132 lb_min => basis_set_b%lmin
133 npgfb => basis_set_b%npgf
134 nsetb = basis_set_b%nset
135 nsgfb => basis_set_b%nsgf_set
136 rpgfb => basis_set_b%pgf_radius
137 set_radius_b => basis_set_b%set_radius
138 sphi_b => basis_set_b%sphi
[all …]
H A Dcore_ae.F232 IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
247 first_sgfb => basis_set_b%first_sgf
248 lb_max => basis_set_b%lmax
249 lb_min => basis_set_b%lmin
250 npgfb => basis_set_b%npgf
251 nsetb = basis_set_b%nset
252 nsgfb => basis_set_b%nsgf_set
253 rpgfb => basis_set_b%pgf_radius
254 set_radius_b => basis_set_b%set_radius
255 sphi_b => basis_set_b%sphi
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_operators_ao.F168 lb_max => basis_set_b%lmax
169 lb_min => basis_set_b%lmin
170 npgfb => basis_set_b%npgf
171 nsetb = basis_set_b%nset
175 sphi_b => basis_set_b%sphi
176 zetb => basis_set_b%zet
527 nsetb = basis_set_b%nset
532 zetb => basis_set_b%zet
910 zetb => basis_set_b%zet
1187 zetb => basis_set_b%zet
[all …]
H A Dqs_overlap.F299 lb_max => basis_set_b%lmax
300 lb_min => basis_set_b%lmin
301 npgfb => basis_set_b%npgf
302 nsetb = basis_set_b%nset
306 scon_b => basis_set_b%scon
307 zetb => basis_set_b%zet
581 npgfb => basis_set_b%npgf
582 nsetb = basis_set_b%nset
587 zetb => basis_set_b%zet
762 nsetb = basis_set_b%nset
[all …]
H A Dqs_fermi_contact.F161 IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
175 first_sgfb => basis_set_b%first_sgf
176 lb_max => basis_set_b%lmax
177 lb_min => basis_set_b%lmin
178 npgfb => basis_set_b%npgf
179 nsetb = basis_set_b%nset
180 nsgfb => basis_set_b%nsgf_set
181 rpgfb => basis_set_b%pgf_radius
182 set_radius_b => basis_set_b%set_radius
183 sphi_b => basis_set_b%sphi
[all …]
H A Dqs_elec_field.F164 IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
178 first_sgfb => basis_set_b%first_sgf
179 lb_max => basis_set_b%lmax
180 lb_min => basis_set_b%lmin
181 npgfb => basis_set_b%npgf
182 nsetb = basis_set_b%nset
183 nsgfb => basis_set_b%nsgf_set
184 rpgfb => basis_set_b%pgf_radius
185 set_radius_b => basis_set_b%set_radius
186 sphi_b => basis_set_b%sphi
[all …]
H A Dqs_spin_orbit.F161 IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
175 first_sgfb => basis_set_b%first_sgf
176 lb_max => basis_set_b%lmax
177 lb_min => basis_set_b%lmin
178 npgfb => basis_set_b%npgf
179 nsetb = basis_set_b%nset
180 nsgfb => basis_set_b%nsgf_set
181 rpgfb => basis_set_b%pgf_radius
182 set_radius_b => basis_set_b%set_radius
183 sphi_b => basis_set_b%sphi
[all …]
H A Dcommutator_rkinetic.F138 IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
151 first_sgfb => basis_set_b%first_sgf
152 lb_max => basis_set_b%lmax
153 lb_min => basis_set_b%lmin
154 npgfb => basis_set_b%npgf
155 nsetb = basis_set_b%nset
156 nsgfb => basis_set_b%nsgf_set
157 rpgfb => basis_set_b%pgf_radius
158 set_radius_b => basis_set_b%set_radius
159 scon_b => basis_set_b%scon
[all …]
H A Dqs_o3c_methods.F150 lb_max => basis_set_b%lmax
151 lb_min => basis_set_b%lmin
152 npgfb => basis_set_b%npgf
153 nsetb = basis_set_b%nset
157 sphi_b => basis_set_b%sphi
158 zetb => basis_set_b%zet
527 lb_max => basis_set_b%lmax
528 lb_min => basis_set_b%lmin
529 npgfb => basis_set_b%npgf
530 nsetb = basis_set_b%nset
[all …]
H A Dqs_kinetic.F234 IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
247 first_sgfb => basis_set_b%first_sgf
248 lb_max => basis_set_b%lmax
249 lb_min => basis_set_b%lmin
250 npgfb => basis_set_b%npgf
251 nsetb = basis_set_b%nset
252 nsgfb => basis_set_b%nsgf_set
253 rpgfb => basis_set_b%pgf_radius
254 set_radius_b => basis_set_b%set_radius
255 scon_b => basis_set_b%scon
[all …]
H A Dqs_moments.F211 lb_max => basis_set_b%lmax
212 npgfb => basis_set_b%npgf
213 nsetb = basis_set_b%nset
218 zetb => basis_set_b%zet
448 npgfb => basis_set_b%npgf
449 nsetb = basis_set_b%nset
454 zetb => basis_set_b%zet
647 nsetb = basis_set_b%nset
652 zetb => basis_set_b%zet
854 nsetb = basis_set_b%nset
[all …]
H A Dqs_efield_local.F274 IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
287 first_sgfb => basis_set_b%first_sgf
288 lb_max => basis_set_b%lmax
289 lb_min => basis_set_b%lmin
290 npgfb => basis_set_b%npgf
291 nsetb = basis_set_b%nset
292 nsgfb => basis_set_b%nsgf_set
293 rpgfb => basis_set_b%pgf_radius
294 set_radius_b => basis_set_b%set_radius
295 sphi_b => basis_set_b%sphi
[all …]
H A Dkg_tnadd_mat.F247 IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
267 first_sgfb => basis_set_b%first_sgf
268 lb_max => basis_set_b%lmax
269 lb_min => basis_set_b%lmin
270 npgfb => basis_set_b%npgf
271 nsetb = basis_set_b%nset
272 nsgfb => basis_set_b%nsgf_set
273 rpgfb => basis_set_b%pgf_radius
274 set_radius_b => basis_set_b%set_radius
275 sphi_b => basis_set_b%sphi
[all …]
H A Dcore_ae.F181 IF (.NOT. ASSOCIATED(basis_set_b)) CYCLE
196 first_sgfb => basis_set_b%first_sgf
197 lb_max => basis_set_b%lmax
198 lb_min => basis_set_b%lmin
199 npgfb => basis_set_b%npgf
200 nsetb = basis_set_b%nset
201 nsgfb => basis_set_b%nsgf_set
202 rpgfb => basis_set_b%pgf_radius
203 set_radius_b => basis_set_b%set_radius
204 sphi_b => basis_set_b%sphi
[all …]

123