/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/libraries.bse/ |
H A D | midi! | 84 basis "H_MIDI!" SPHERICAL 85 #basis SET: (3s) -> [2s] 92 basis "Li_MIDI!" SPHERICAL 106 basis "C_MIDI!" SPHERICAL 123 basis "N_MIDI!" SPHERICAL 142 basis "O_MIDI!" SPHERICAL 161 basis "F_MIDI!" SPHERICAL 180 basis "Si_MIDI!" SPHERICAL 207 basis "P_MIDI!" SPHERICAL 234 basis "S_MIDI!" SPHERICAL [all …]
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H A D | midix | 84 basis "H_MIDIX" SPHERICAL 85 #basis SET: (3s) -> [2s] 92 basis "Li_MIDIX" SPHERICAL 106 basis "C_MIDIX" SPHERICAL 123 basis "N_MIDIX" SPHERICAL 142 basis "O_MIDIX" SPHERICAL 161 basis "F_MIDIX" SPHERICAL 180 basis "Si_MIDIX" SPHERICAL 207 basis "P_MIDIX" SPHERICAL 234 basis "S_MIDIX" SPHERICAL [all …]
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H A D | roos_augmented_double_zeta_ano | 7 # If you downloaded data from the basis set 33 # References for the basis set 77 #basis SET: (24s,8p) -> [3s,2p] 117 #basis SET: (27s,8p) -> [3s,2p] 160 #basis SET: (56s,27p,8d) -> [4s,3p,2d] 263 #basis SET: (56s,27p,8d) -> [4s,3p,2d] 366 #basis SET: (56s,27p,8d) -> [4s,3p,2d] 469 #basis SET: (56s,27p,8d) -> [4s,3p,2d] 572 #basis SET: (56s,27p,8d) -> [4s,3p,2d] 675 #basis SET: (56s,27p,8d) -> [4s,3p,2d] [all …]
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H A D | ahlrichs_vtz | 33 # References for the basis set 48 basis "H_Ahlrichs VTZ" SPHERICAL 49 #basis SET: (5s) -> [3s] 60 #basis SET: (5s) -> [3s] 71 #basis SET: (10s) -> [6s] 90 #basis SET: (10s) -> [6s] 109 #basis SET: (10s,6p) -> [6s,3p] 137 #basis SET: (10s,6p) -> [6s,3p] 165 #basis SET: (10s,6p) -> [6s,3p] 193 #basis SET: (10s,6p) -> [6s,3p] [all …]
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H A D | lanl08 | 33 # References for the basis set 86 basis "Na_LANL08" SPHERICAL 87 #basis SET: (3s,3p) -> [3s,3p] 125 basis "Mg_LANL08" SPHERICAL 164 basis "Al_LANL08" SPHERICAL 203 basis "Si_LANL08" SPHERICAL 242 basis "P_LANL08" SPHERICAL 281 basis "S_LANL08" SPHERICAL 320 basis "Cl_LANL08" SPHERICAL 398 basis "K_LANL08" SPHERICAL [all …]
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H A D | sapporo-dkh3-dzp | 7 # If you downloaded data from the basis set 33 # References for the basis set 100 basis "K_Sapporo-DKH3-DZP" SPHERICAL 101 #basis SET: (17s,12p,2d) -> [6s,5p,1d] 146 basis "Ca_Sapporo-DKH3-DZP" SPHERICAL 147 #basis SET: (17s,12p,2d) -> [6s,5p,1d] 192 basis "Sc_Sapporo-DKH3-DZP" SPHERICAL 251 basis "Ti_Sapporo-DKH3-DZP" SPHERICAL 310 basis "V_Sapporo-DKH3-DZP" SPHERICAL 369 basis "Cr_Sapporo-DKH3-DZP" SPHERICAL [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/libraries.bse/ |
H A D | ano-vt-tz | 45 basis "H_ano-vt-tz" 74 basis "He_ano-vt-tz" 106 basis "Li_ano-vt-tz" 183 basis "Be_ano-vt-tz" 260 basis "B_ano-vt-tz" 333 basis "C_ano-vt-tz" 406 basis "N_ano-vt-tz" 479 basis "O_ano-vt-tz" 552 basis "F_ano-vt-tz" 1235 basis "P_ano-vt-tz" [all …]
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H A D | ahlrichs_vtz | 39 basis "H_ahlrichs vtz" 40 #basis SET: (5s) -> [3s] 50 basis "He_ahlrichs vtz" 51 #basis SET: (5s) -> [3s] 61 basis "Li_ahlrichs vtz" 62 #basis SET: (10s) -> [6s] 80 basis "Be_ahlrichs vtz" 99 basis "B_ahlrichs vtz" 127 basis "C_ahlrichs vtz" 155 basis "N_ahlrichs vtz" [all …]
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H A D | cc-pvtz-dk | 42 # basis sets 57 # basis sets 126 basis "H_cc-pvtz-dk" 143 basis "He_cc-pvtz-dk" 161 basis "Li_cc-pvtz-dk" 202 basis "Be_cc-pvtz-dk" 243 basis "B_cc-pvtz-dk" 282 basis "C_cc-pvtz-dk" 321 basis "N_cc-pvtz-dk" 360 basis "O_cc-pvtz-dk" [all …]
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H A D | lanl08 | 92 basis "Na_lanl08" 131 basis "Mg_lanl08" 170 basis "Al_lanl08" 209 basis "Si_lanl08" 248 basis "P_lanl08" 287 basis "S_lanl08" 326 basis "Cl_lanl08" 365 basis "Ar_lanl08" 404 basis "K_lanl08" 448 basis "Ca_lanl08" [all …]
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H A D | 6-31g2df_p | 208 basis "H_6-31g(2df,p)" 221 basis "He_6-31g(2df,p)" 234 basis "Li_6-31g(2df,p)" 256 basis "Be_6-31g(2df,p)" 278 basis "B_6-31g(2df,p)" 300 basis "C_6-31g(2df,p)" 322 basis "N_6-31g(2df,p)" 344 basis "O_6-31g(2df,p)" 366 basis "F_6-31g(2df,p)" 526 basis "P_6-31g(2df,p)" [all …]
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H A D | 6-311g | 104 basis "H_6-311g" 115 basis "He_6-311g" 126 basis "Li_6-311g" 144 basis "Be_6-311g" 162 basis "B_6-311g" 180 basis "C_6-311g" 198 basis "N_6-311g" 216 basis "O_6-311g" 234 basis "F_6-311g" 414 basis "P_6-311g" [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/libraries/ |
H A D | aug-cc-pvtz-pp_diffuse | 14 basis "Cu_aug-cc-pVTZ-PP Diffuse" SPHERICAL 26 basis "Zn_aug-cc-pVTZ-PP Diffuse" SPHERICAL 38 basis "Ga_aug-cc-pVTZ-PP Diffuse" SPHERICAL 48 basis "Ge_aug-cc-pVTZ-PP Diffuse" SPHERICAL 58 basis "As_aug-cc-pVTZ-PP Diffuse" SPHERICAL 68 basis "Se_aug-cc-pVTZ-PP Diffuse" SPHERICAL 78 basis "Br_aug-cc-pVTZ-PP Diffuse" SPHERICAL 88 basis "Kr_aug-cc-pVTZ-PP Diffuse" SPHERICAL 98 basis "Y_aug-cc-pVTZ-PP Diffuse" SPHERICAL 110 basis "Zr_aug-cc-pVTZ-PP Diffuse" SPHERICAL [all …]
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H A D | mini_huzinaga | 8 basis "H_MINI (Huzinaga)" CARTESIAN 14 basis "He_MINI (Huzinaga)" CARTESIAN 20 basis "Li_MINI (Huzinaga)" CARTESIAN 30 basis "Be_MINI (Huzinaga)" CARTESIAN 40 basis "B_MINI (Huzinaga)" CARTESIAN 54 basis "C_MINI (Huzinaga)" CARTESIAN 68 basis "N_MINI (Huzinaga)" CARTESIAN 82 basis "O_MINI (Huzinaga)" CARTESIAN 96 basis "F_MINI (Huzinaga)" CARTESIAN 110 basis "Ne_MINI (Huzinaga)" CARTESIAN [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/libraries/ |
H A D | aug-cc-pvtz-pp_diffuse | 14 basis "Cu_aug-cc-pVTZ-PP Diffuse" SPHERICAL 26 basis "Zn_aug-cc-pVTZ-PP Diffuse" SPHERICAL 38 basis "Ga_aug-cc-pVTZ-PP Diffuse" SPHERICAL 48 basis "Ge_aug-cc-pVTZ-PP Diffuse" SPHERICAL 58 basis "As_aug-cc-pVTZ-PP Diffuse" SPHERICAL 68 basis "Se_aug-cc-pVTZ-PP Diffuse" SPHERICAL 78 basis "Br_aug-cc-pVTZ-PP Diffuse" SPHERICAL 88 basis "Kr_aug-cc-pVTZ-PP Diffuse" SPHERICAL 98 basis "Y_aug-cc-pVTZ-PP Diffuse" SPHERICAL 110 basis "Zr_aug-cc-pVTZ-PP Diffuse" SPHERICAL [all …]
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H A D | mini_huzinaga | 8 basis "H_MINI (Huzinaga)" CARTESIAN 14 basis "He_MINI (Huzinaga)" CARTESIAN 20 basis "Li_MINI (Huzinaga)" CARTESIAN 30 basis "Be_MINI (Huzinaga)" CARTESIAN 40 basis "B_MINI (Huzinaga)" CARTESIAN 54 basis "C_MINI (Huzinaga)" CARTESIAN 68 basis "N_MINI (Huzinaga)" CARTESIAN 82 basis "O_MINI (Huzinaga)" CARTESIAN 96 basis "F_MINI (Huzinaga)" CARTESIAN 110 basis "Ne_MINI (Huzinaga)" CARTESIAN [all …]
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/dports/finance/weberp/webERP/Classes/PHPExcel/Calculation/ |
H A D | Financial.php | 209 $basis = (is_null($basis)) ? 0 : PHPExcel_Calculation_Functions::flattenSingleValue($basis); 258 $basis = (is_null($basis)) ? 0 : PHPExcel_Calculation_Functions::flattenSingleValue($basis); 466 (($basis < 0) || ($basis > 4))) { 524 (($basis < 0) || ($basis > 4))) { 594 (($basis < 0) || ($basis > 4))) { 653 (($basis < 0) || ($basis > 4))) { 709 (($basis < 0) || ($basis > 4))) { 780 (($basis < 0) || ($basis > 4))) { 1047 $basis = (int) $basis; 1264 $basis = (int) $basis; [all …]
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/dports/www/groupoffice/groupoffice-6.4.231-php-71/vendor/phpoffice/phpexcel/Classes/PHPExcel/Calculation/ |
H A D | Financial.php | 385 …$basis = (is_null($basis)) ? 0 : (int) PHPExcel_Calculation_Functions::flattenSingleValue($b… 449 …$basis = (is_null($basis)) ? 0 : (int) PHPExcel_Calculation_Functions::flattenSingleValue($ba… 460 (($basis < 0) || ($basis > 4))) { 519 (($basis < 0) || ($basis > 4))) { 592 (($basis < 0) || ($basis > 4))) { 652 (($basis < 0) || ($basis > 4))) { 709 (($basis < 0) || ($basis > 4))) { 781 (($basis < 0) || ($basis > 4))) { 1053 $basis = (int) $basis; 1275 $basis = (int) $basis; [all …]
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/dports/www/thirtybees/thirtybees-1.1.0/vendor/phpoffice/phpexcel/Classes/PHPExcel/Calculation/ |
H A D | Financial.php | 385 …$basis = (is_null($basis)) ? 0 : (int) PHPExcel_Calculation_Functions::flattenSingleValue($b… 449 …$basis = (is_null($basis)) ? 0 : (int) PHPExcel_Calculation_Functions::flattenSingleValue($ba… 460 (($basis < 0) || ($basis > 4))) { 519 (($basis < 0) || ($basis > 4))) { 592 (($basis < 0) || ($basis > 4))) { 652 (($basis < 0) || ($basis > 4))) { 709 (($basis < 0) || ($basis > 4))) { 781 (($basis < 0) || ($basis > 4))) { 1053 $basis = (int) $basis; 1275 $basis = (int) $basis; [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/qtb/alpha_quartz_qbmsst/ |
H A D | alpha_quartz_qtb.mod | 17 basis 0.469700 0.000000 0.000000 & 18 basis 0.000000 0.469700 0.666667 & 32 basis 1 1 & 33 basis 2 1 & 34 basis 3 1 & 35 basis 4 2 & 36 basis 5 2 & 37 basis 6 2 & 38 basis 7 2 & 39 basis 8 2 & [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/ |
H A D | prp.F | 4 subroutine hnd_propty(rtdb,basis,geom) argument 18 integer basis ! basis set "object" handle 81 call localization_driver(rtdb, basis, geom, 1) 86 call localization_driver(rtdb, basis, geom, 2) 115 & call hnd_mtpole(rtdb,basis,geom,1) 120 & call hnd_mtpole(rtdb,basis,geom,2) 125 & call hnd_mtpole(rtdb,basis,geom,3) 164 if(nopop.eq.0) call hnd_mulken(rtdb,basis,geom) 177 call hnd_hyperfine_ZORA(rtdb,basis,geom) 212 call hnd_eldmap(rtdb,basis,geom) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/ |
H A D | prp.F | 4 subroutine hnd_propty(rtdb,basis,geom) argument 18 integer basis ! basis set "object" handle 81 call localization_driver(rtdb, basis, geom, 1) 86 call localization_driver(rtdb, basis, geom, 2) 115 & call hnd_mtpole(rtdb,basis,geom,1) 120 & call hnd_mtpole(rtdb,basis,geom,2) 125 & call hnd_mtpole(rtdb,basis,geom,3) 164 if(nopop.eq.0) call hnd_mulken(rtdb,basis,geom) 177 call hnd_hyperfine_ZORA(rtdb,basis,geom) 212 call hnd_eldmap(rtdb,basis,geom) [all …]
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/dports/math/frobby/frobby-0.9.1/src/ |
H A D | lattice.cpp | 22 void addMultiple(BigIdeal& basis, in addMultiple() argument 29 for (unsigned int i = 0; i < basis[0].size(); ++i) in addMultiple() 30 basis[addTo][i] += basis[add][i] * mult; in addMultiple() 33 void makeZeroesInLatticeBasis(BigIdeal& basis) { in makeZeroesInLatticeBasis() argument 34 ASSERT(!basis.empty()); in makeZeroesInLatticeBasis() 35 unsigned int rowCount = basis.getGeneratorCount(); in makeZeroesInLatticeBasis() 36 unsigned int columnCount = basis[0].size(); in makeZeroesInLatticeBasis() 41 if (basis[i][col] == 1) in makeZeroesInLatticeBasis() 43 else if (basis[i][col] == -1) in makeZeroesInLatticeBasis() 51 addMultiple(basis, i, j, -1 * sign * basis[j][col]); in makeZeroesInLatticeBasis()
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/basissets/Dyall/ |
H A D | dyall_reladzfi_sf_fw | 2 basis "Ga_dyall_reladz(fi/sf/fw)" SPHERICAL 10 basis "Ge_dyall_reladz(fi/sf/fw)" SPHERICAL 18 basis "As_dyall_reladz(fi/sf/fw)" SPHERICAL 26 basis "Se_dyall_reladz(fi/sf/fw)" SPHERICAL 34 basis "Br_dyall_reladz(fi/sf/fw)" SPHERICAL 42 basis "In_dyall_reladz(fi/sf/fw)" SPHERICAL 50 basis "Sn_dyall_reladz(fi/sf/fw)" SPHERICAL 58 basis "Sb_dyall_reladz(fi/sf/fw)" SPHERICAL 66 basis "Te_dyall_reladz(fi/sf/fw)" SPHERICAL 74 basis "I_dyall_reladz(fi/sf/fw)" SPHERICAL [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/contrib/basissets/Dyall/ |
H A D | dyall_reladzfi_sf_lc | 2 basis "Ga_dyall_reladz(fi/sf/lc)" SPHERICAL 10 basis "Ge_dyall_reladz(fi/sf/lc)" SPHERICAL 18 basis "As_dyall_reladz(fi/sf/lc)" SPHERICAL 26 basis "Se_dyall_reladz(fi/sf/lc)" SPHERICAL 34 basis "Br_dyall_reladz(fi/sf/lc)" SPHERICAL 42 basis "In_dyall_reladz(fi/sf/lc)" SPHERICAL 50 basis "Sn_dyall_reladz(fi/sf/lc)" SPHERICAL 58 basis "Sb_dyall_reladz(fi/sf/lc)" SPHERICAL 66 basis "Te_dyall_reladz(fi/sf/lc)" SPHERICAL 74 basis "I_dyall_reladz(fi/sf/lc)" SPHERICAL [all …]
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