/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_operators_ao.F | 168 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 D | qs_overlap.F | 362 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 D | qs_fermi_contact.F | 161 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 D | qs_spin_orbit.F | 161 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 D | qs_elec_field.F | 164 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 D | commutator_rkinetic.F | 138 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 D | ec_efield_local.F | 260 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 D | qs_moments.F | 218 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 D | qs_efield_local.F | 274 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 D | qs_kinetic.F | 292 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 D | kg_tnadd_mat.F | 247 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 D | qs_o3c_methods.F | 116 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 D | core_ae.F | 232 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 D | qs_operators_ao.F | 168 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 D | qs_overlap.F | 299 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 D | qs_fermi_contact.F | 161 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 D | qs_elec_field.F | 164 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 D | qs_spin_orbit.F | 161 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 D | commutator_rkinetic.F | 138 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 D | qs_o3c_methods.F | 150 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 D | qs_kinetic.F | 234 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 D | qs_moments.F | 211 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 D | qs_efield_local.F | 274 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 D | kg_tnadd_mat.F | 247 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 D | core_ae.F | 181 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 …]
|