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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_operators_ao.F157 la_max => basis_set_a%lmax
158 la_min => basis_set_a%lmin
159 npgfa => basis_set_a%npgf
160 nseta = basis_set_a%nset
164 sphi_a => basis_set_a%sphi
165 zeta => basis_set_a%zet
516 nseta = basis_set_a%nset
521 zeta => basis_set_a%zet
899 zeta => basis_set_a%zet
1177 zeta => basis_set_a%zet
[all …]
H A Dqs_fermi_contact.F148 IF (ASSOCIATED(basis_set_a)) THEN
164 first_sgfa => basis_set_a%first_sgf
165 la_max => basis_set_a%lmax
166 la_min => basis_set_a%lmin
167 npgfa => basis_set_a%npgf
168 nseta = basis_set_a%nset
169 nsgfa => basis_set_a%nsgf_set
170 rpgfa => basis_set_a%pgf_radius
171 set_radius_a => basis_set_a%set_radius
172 sphi_a => basis_set_a%sphi
[all …]
H A Dqs_spin_orbit.F148 IF (ASSOCIATED(basis_set_a)) THEN
164 first_sgfa => basis_set_a%first_sgf
165 la_max => basis_set_a%lmax
166 la_min => basis_set_a%lmin
167 npgfa => basis_set_a%npgf
168 nseta = basis_set_a%nset
169 nsgfa => basis_set_a%nsgf_set
170 rpgfa => basis_set_a%pgf_radius
171 set_radius_a => basis_set_a%set_radius
172 sphi_a => basis_set_a%sphi
[all …]
H A Dqs_elec_field.F151 IF (ASSOCIATED(basis_set_a)) THEN
167 first_sgfa => basis_set_a%first_sgf
168 la_max => basis_set_a%lmax
169 la_min => basis_set_a%lmin
170 npgfa => basis_set_a%npgf
171 nseta = basis_set_a%nset
172 nsgfa => basis_set_a%nsgf_set
173 rpgfa => basis_set_a%pgf_radius
174 set_radius_a => basis_set_a%set_radius
175 sphi_a => basis_set_a%sphi
[all …]
H A Dqs_overlap.F351 la_max => basis_set_a%lmax
352 la_min => basis_set_a%lmin
353 npgfa => basis_set_a%npgf
354 nseta = basis_set_a%nset
358 scon_a => basis_set_a%scon
359 zeta => basis_set_a%zet
667 npgfa => basis_set_a%npgf
668 nseta = basis_set_a%nset
673 zeta => basis_set_a%zet
876 nseta = basis_set_a%nset
[all …]
H A Dec_efield_local.F246 IF (ASSOCIATED(basis_set_a)) THEN
262 first_sgfa => basis_set_a%first_sgf
263 la_max => basis_set_a%lmax
264 la_min => basis_set_a%lmin
265 npgfa => basis_set_a%npgf
266 nseta = basis_set_a%nset
267 nsgfa => basis_set_a%nsgf_set
268 rpgfa => basis_set_a%pgf_radius
269 set_radius_a => basis_set_a%set_radius
270 sphi_a => basis_set_a%sphi
[all …]
H A Dqs_efield_local.F260 IF (ASSOCIATED(basis_set_a)) THEN
276 first_sgfa => basis_set_a%first_sgf
277 la_max => basis_set_a%lmax
278 la_min => basis_set_a%lmin
279 npgfa => basis_set_a%npgf
280 nseta = basis_set_a%nset
281 nsgfa => basis_set_a%nsgf_set
282 rpgfa => basis_set_a%pgf_radius
283 set_radius_a => basis_set_a%set_radius
284 sphi_a => basis_set_a%sphi
[all …]
H A Dqs_moments.F207 la_max => basis_set_a%lmax
209 npgfa => basis_set_a%npgf
210 nseta = basis_set_a%nset
215 zeta => basis_set_a%zet
456 nseta = basis_set_a%nset
461 zeta => basis_set_a%zet
735 nseta = basis_set_a%nset
740 zeta => basis_set_a%zet
931 nseta = basis_set_a%nset
936 zeta => basis_set_a%zet
[all …]
H A Dcommutator_rkinetic.F136 IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
140 first_sgfa => basis_set_a%first_sgf
141 la_max => basis_set_a%lmax
142 la_min => basis_set_a%lmin
143 npgfa => basis_set_a%npgf
144 nseta = basis_set_a%nset
145 nsgfa => basis_set_a%nsgf_set
146 rpgfa => basis_set_a%pgf_radius
147 set_radius_a => basis_set_a%set_radius
148 scon_a => basis_set_a%scon
[all …]
H A Dkg_tnadd_mat.F176 IF (ASSOCIATED(basis_set_a)) THEN
256 first_sgfa => basis_set_a%first_sgf
257 la_max => basis_set_a%lmax
258 la_min => basis_set_a%lmin
259 npgfa => basis_set_a%npgf
260 nseta = basis_set_a%nset
261 nsgfa => basis_set_a%nsgf_set
262 rpgfa => basis_set_a%pgf_radius
263 set_radius_a => basis_set_a%set_radius
264 sphi_a => basis_set_a%sphi
[all …]
H A Dqs_kinetic.F290 IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
298 first_sgfa => basis_set_a%first_sgf
299 la_max => basis_set_a%lmax
300 la_min => basis_set_a%lmin
301 npgfa => basis_set_a%npgf
302 nseta = basis_set_a%nset
303 nsgfa => basis_set_a%nsgf_set
304 rpgfa => basis_set_a%pgf_radius
305 set_radius_a => basis_set_a%set_radius
306 scon_a => basis_set_a%scon
[all …]
H A Dcore_ae.F164 IF (ASSOCIATED(basis_set_a)) THEN
236 first_sgfa => basis_set_a%first_sgf
237 la_max => basis_set_a%lmax
238 la_min => basis_set_a%lmin
239 npgfa => basis_set_a%npgf
240 nseta = basis_set_a%nset
241 nsgfa => basis_set_a%nsgf_set
242 rpgfa => basis_set_a%pgf_radius
243 set_radius_a => basis_set_a%set_radius
244 sphi_a => basis_set_a%sphi
[all …]
H A Dqs_o3c_methods.F115 basis_set_a => basis_set_list_a(ikind)%gto_basis_set
119 first_sgfa => basis_set_a%first_sgf
120 la_max => basis_set_a%lmax
121 la_min => basis_set_a%lmin
122 npgfa => basis_set_a%npgf
123 nseta = basis_set_a%nset
124 nsgfa => basis_set_a%nsgf_set
125 rpgfa => basis_set_a%pgf_radius
126 set_radius_a => basis_set_a%set_radius
127 sphi_a => basis_set_a%sphi
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_operators_ao.F157 la_max => basis_set_a%lmax
158 la_min => basis_set_a%lmin
159 npgfa => basis_set_a%npgf
160 nseta = basis_set_a%nset
164 sphi_a => basis_set_a%sphi
165 zeta => basis_set_a%zet
516 nseta = basis_set_a%nset
521 zeta => basis_set_a%zet
899 zeta => basis_set_a%zet
1177 zeta => basis_set_a%zet
[all …]
H A Dqs_fermi_contact.F148 IF (ASSOCIATED(basis_set_a)) THEN
164 first_sgfa => basis_set_a%first_sgf
165 la_max => basis_set_a%lmax
166 la_min => basis_set_a%lmin
167 npgfa => basis_set_a%npgf
168 nseta = basis_set_a%nset
169 nsgfa => basis_set_a%nsgf_set
170 rpgfa => basis_set_a%pgf_radius
171 set_radius_a => basis_set_a%set_radius
172 sphi_a => basis_set_a%sphi
[all …]
H A Dqs_elec_field.F151 IF (ASSOCIATED(basis_set_a)) THEN
167 first_sgfa => basis_set_a%first_sgf
168 la_max => basis_set_a%lmax
169 la_min => basis_set_a%lmin
170 npgfa => basis_set_a%npgf
171 nseta = basis_set_a%nset
172 nsgfa => basis_set_a%nsgf_set
173 rpgfa => basis_set_a%pgf_radius
174 set_radius_a => basis_set_a%set_radius
175 sphi_a => basis_set_a%sphi
[all …]
H A Dqs_spin_orbit.F148 IF (ASSOCIATED(basis_set_a)) THEN
164 first_sgfa => basis_set_a%first_sgf
165 la_max => basis_set_a%lmax
166 la_min => basis_set_a%lmin
167 npgfa => basis_set_a%npgf
168 nseta = basis_set_a%nset
169 nsgfa => basis_set_a%nsgf_set
170 rpgfa => basis_set_a%pgf_radius
171 set_radius_a => basis_set_a%set_radius
172 sphi_a => basis_set_a%sphi
[all …]
H A Dqs_overlap.F288 la_max => basis_set_a%lmax
289 la_min => basis_set_a%lmin
290 npgfa => basis_set_a%npgf
291 nseta = basis_set_a%nset
295 scon_a => basis_set_a%scon
296 zeta => basis_set_a%zet
570 npgfa => basis_set_a%npgf
571 nseta = basis_set_a%nset
576 zeta => basis_set_a%zet
751 nseta = basis_set_a%nset
[all …]
H A Dqs_moments.F200 la_max => basis_set_a%lmax
201 la_min => basis_set_a%lmin
202 npgfa => basis_set_a%npgf
203 nseta = basis_set_a%nset
208 zeta => basis_set_a%zet
439 nseta = basis_set_a%nset
444 zeta => basis_set_a%zet
636 nseta = basis_set_a%nset
641 zeta => basis_set_a%zet
843 nseta = basis_set_a%nset
[all …]
H A Dqs_efield_local.F260 IF (ASSOCIATED(basis_set_a)) THEN
276 first_sgfa => basis_set_a%first_sgf
277 la_max => basis_set_a%lmax
278 la_min => basis_set_a%lmin
279 npgfa => basis_set_a%npgf
280 nseta = basis_set_a%nset
281 nsgfa => basis_set_a%nsgf_set
282 rpgfa => basis_set_a%pgf_radius
283 set_radius_a => basis_set_a%set_radius
284 sphi_a => basis_set_a%sphi
[all …]
H A Dcommutator_rkinetic.F136 IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
140 first_sgfa => basis_set_a%first_sgf
141 la_max => basis_set_a%lmax
142 la_min => basis_set_a%lmin
143 npgfa => basis_set_a%npgf
144 nseta = basis_set_a%nset
145 nsgfa => basis_set_a%nsgf_set
146 rpgfa => basis_set_a%pgf_radius
147 set_radius_a => basis_set_a%set_radius
148 scon_a => basis_set_a%scon
[all …]
H A Dqs_o3c_methods.F139 la_max => basis_set_a%lmax
140 la_min => basis_set_a%lmin
141 npgfa => basis_set_a%npgf
142 nseta = basis_set_a%nset
146 sphi_a => basis_set_a%sphi
147 zeta => basis_set_a%zet
516 la_max => basis_set_a%lmax
517 la_min => basis_set_a%lmin
518 npgfa => basis_set_a%npgf
519 nseta = basis_set_a%nset
[all …]
H A Dqs_kinetic.F232 IF (.NOT. ASSOCIATED(basis_set_a)) CYCLE
236 first_sgfa => basis_set_a%first_sgf
237 la_max => basis_set_a%lmax
238 la_min => basis_set_a%lmin
239 npgfa => basis_set_a%npgf
240 nseta = basis_set_a%nset
241 nsgfa => basis_set_a%nsgf_set
242 rpgfa => basis_set_a%pgf_radius
243 set_radius_a => basis_set_a%set_radius
244 scon_a => basis_set_a%scon
[all …]
H A Dkg_tnadd_mat.F176 IF (ASSOCIATED(basis_set_a)) THEN
256 first_sgfa => basis_set_a%first_sgf
257 la_max => basis_set_a%lmax
258 la_min => basis_set_a%lmin
259 npgfa => basis_set_a%npgf
260 nseta = basis_set_a%nset
261 nsgfa => basis_set_a%nsgf_set
262 rpgfa => basis_set_a%pgf_radius
263 set_radius_a => basis_set_a%set_radius
264 sphi_a => basis_set_a%sphi
[all …]
H A Dcore_ae.F168 IF (ASSOCIATED(basis_set_a)) THEN
185 first_sgfa => basis_set_a%first_sgf
186 la_max => basis_set_a%lmax
187 la_min => basis_set_a%lmin
188 npgfa => basis_set_a%npgf
189 nseta = basis_set_a%nset
190 nsgfa => basis_set_a%nsgf_set
191 rpgfa => basis_set_a%pgf_radius
192 set_radius_a => basis_set_a%set_radius
193 sphi_a => basis_set_a%sphi
[all …]

123