/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_operators_ao.F | 157 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 …]
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H A D | qs_fermi_contact.F | 148 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 …]
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H A D | qs_spin_orbit.F | 148 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 …]
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H A D | qs_elec_field.F | 151 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 …]
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H A D | qs_overlap.F | 351 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 …]
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H A D | ec_efield_local.F | 246 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 …]
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H A D | qs_efield_local.F | 260 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 …]
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H A D | qs_moments.F | 207 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 …]
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H A D | commutator_rkinetic.F | 136 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 …]
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H A D | kg_tnadd_mat.F | 176 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 …]
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H A D | qs_kinetic.F | 290 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 …]
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H A D | core_ae.F | 164 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 …]
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H A D | qs_o3c_methods.F | 115 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_operators_ao.F | 157 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 …]
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H A D | qs_fermi_contact.F | 148 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 …]
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H A D | qs_elec_field.F | 151 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 …]
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H A D | qs_spin_orbit.F | 148 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 …]
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H A D | qs_overlap.F | 288 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 …]
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H A D | qs_moments.F | 200 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 …]
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H A D | qs_efield_local.F | 260 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 …]
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H A D | commutator_rkinetic.F | 136 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 …]
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H A D | qs_o3c_methods.F | 139 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 …]
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H A D | qs_kinetic.F | 232 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 …]
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H A D | kg_tnadd_mat.F | 176 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 …]
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H A D | core_ae.F | 168 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 …]
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