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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/libraries.bse/
H A Dmidi!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 …]
H A Dmidix84 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 …]
H A Droos_augmented_double_zeta_ano7 # 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 …]
H A Dahlrichs_vtz33 # 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 …]
H A Dlanl0833 # 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 …]
H A Dsapporo-dkh3-dzp7 # 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/libraries.bse/
H A Dano-vt-tz45 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 …]
H A Dahlrichs_vtz39 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 …]
H A Dcc-pvtz-dk42 # 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 …]
H A Dlanl0892 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 …]
H A D6-31g2df_p208 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 …]
H A D6-311g104 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/basis/libraries/
H A Daug-cc-pvtz-pp_diffuse14 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 …]
H A Dmini_huzinaga8 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/basis/libraries/
H A Daug-cc-pvtz-pp_diffuse14 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 …]
H A Dmini_huzinaga8 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 …]
/dports/finance/weberp/webERP/Classes/PHPExcel/Calculation/
H A DFinancial.php209 $basis = (is_null($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) $basis;
[all …]
/dports/www/groupoffice/groupoffice-6.4.231-php-71/vendor/phpoffice/phpexcel/Classes/PHPExcel/Calculation/
H A DFinancial.php385 …$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) $basis;
[all …]
/dports/www/thirtybees/thirtybees-1.1.0/vendor/phpoffice/phpexcel/Classes/PHPExcel/Calculation/
H A DFinancial.php385 …$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 …]
/dports/science/lammps/lammps-stable_29Sep2021/examples/PACKAGES/qtb/alpha_quartz_qbmsst/
H A Dalpha_quartz_qtb.mod17 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/
H A Dprp.F4 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/
H A Dprp.F4 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 …]
/dports/math/frobby/frobby-0.9.1/src/
H A Dlattice.cpp22 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()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/basissets/Dyall/
H A Ddyall_reladzfi_sf_fw2 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/contrib/basissets/Dyall/
H A Ddyall_reladzfi_sf_lc2 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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