| /dports/science/siesta/siesta-4.1.5/Util/pdosxml/ |
| H A D | h2o_dos.PDOS | 506 <orbital
1018 </orbital>
1019 <orbital
1531 </orbital>
1532 <orbital
2045 <orbital
2558 <orbital
3071 <orbital
3584 <orbital
4097 <orbital
[all …]
|
| /dports/comms/predict/predict-2.2.7/default/ |
| H A D | predict.db | 8 No orbital schedule
17 No orbital schedule
22 No orbital schedule
27 No orbital schedule
36 No orbital schedule
41 No orbital schedule
46 No orbital schedule
51 No orbital schedule
60 No orbital schedule
65 No orbital schedule
[all …]
|
| /dports/devel/py-cclib/cclib-1.7.1/data/QChem/basicQChem4.2/ |
| H A D | dvb_raman.out | 941 Warning : Irrep of orbital( 1) could not be determined
942 Warning : Irrep of orbital( 2) could not be determined
943 Warning : Irrep of orbital( 3) could not be determined
944 Warning : Irrep of orbital( 4) could not be determined
945 Warning : Irrep of orbital( 5) could not be determined
946 Warning : Irrep of orbital( 6) could not be determined
947 Warning : Irrep of orbital( 7) could not be determined
948 Warning : Irrep of orbital( 8) could not be determined
949 Warning : Irrep of orbital( 9) could not be determined
950 Warning : Irrep of orbital( 10) could not be determined
[all …]
|
| /dports/devel/py-cclib/cclib-1.7.1/data/QChem/basicQChem5.1/ |
| H A D | dvb_raman.out | 1001 Warning : Irrep of orbital( 1) could not be determined
1002 Warning : Irrep of orbital( 2) could not be determined
1003 Warning : Irrep of orbital( 3) could not be determined
1004 Warning : Irrep of orbital( 4) could not be determined
1005 Warning : Irrep of orbital( 5) could not be determined
1006 Warning : Irrep of orbital( 6) could not be determined
1007 Warning : Irrep of orbital( 7) could not be determined
1008 Warning : Irrep of orbital( 8) could not be determined
1009 Warning : Irrep of orbital( 9) could not be determined
1010 Warning : Irrep of orbital( 10) could not be determined
[all …]
|
| /dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/test/geoopt_mp2froz/result/ |
| H A D | geoopt_mp2froz_c6h6_sto-3g_sym.out | 908 Natural orbital occupation numbers, symmetry 1 (irrep Ag )
914 Natural orbital occupation numbers, symmetry 2 (irrep B3u)
920 Natural orbital occupation numbers, symmetry 3 (irrep B2u)
926 Natural orbital occupation numbers, symmetry 4 (irrep B1g)
932 Natural orbital occupation numbers, symmetry 5 (irrep B1u)
937 Natural orbital occupation numbers, symmetry 6 (irrep B2g)
942 Natural orbital occupation numbers, symmetry 7 (irrep B3g)
947 Natural orbital occupation numbers, symmetry 8 (irrep Au )
962 Natural orbital occupation numbers, symmetry 1 (irrep Ag )
968 Natural orbital occupation numbers, symmetry 2 (irrep B3u)
[all …]
|
| /dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_TD_un/ |
| H A D | dscf.out | 117 automatic virtual orbital shift switched on
148 reading orbital data $uhfmo_alpha from file alpha
149 orbital characterization : expanded
151 reading orbital data $uhfmo_beta from file beta
152 orbital characterization : expanded
162 max. resid. norm for Fia-block= 3.875D-01 for orbital 1a alpha
163 max. resid. fock norm = 2.129D+01 for orbital 37a alpha
170 max. resid. norm for Fia-block= 2.257D-01 for orbital 1a alpha
171 max. resid. fock norm = 2.324D-01 for orbital 1a alpha
178 max. resid. norm for Fia-block= 1.184D-01 for orbital 1a alpha
[all …]
|
| /dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_cc2_TD_un/ |
| H A D | dscf.out | 117 automatic virtual orbital shift switched on
148 reading orbital data $uhfmo_alpha from file alpha
149 orbital characterization : expanded
151 reading orbital data $uhfmo_beta from file beta
152 orbital characterization : expanded
162 max. resid. norm for Fia-block= 3.875D-01 for orbital 1a alpha
163 max. resid. fock norm = 2.129D+01 for orbital 37a alpha
170 max. resid. norm for Fia-block= 2.257D-01 for orbital 1a alpha
171 max. resid. fock norm = 2.324D-01 for orbital 1a alpha
178 max. resid. norm for Fia-block= 1.184D-01 for orbital 1a alpha
[all …]
|
| /dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/ |
| H A D | DMRGfock.cpp | 104 for ( int orbital = 0; orbital < L; orbital++ ){ in symm_4rdm_helper() local
105 backup_mps[ orbital ] = MPS[ orbital ]; in symm_4rdm_helper()
107 int totalsize = MPS[ orbital ]->gKappa2index( MPS[ orbital ]->gNKappa() ); in symm_4rdm_helper()
187 for ( int orbital = 0; orbital < L; orbital++ ){ in symm_4rdm_helper() local
188 delete MPS[ orbital ]; in symm_4rdm_helper()
189 MPS[ orbital ] = backup_mps[ orbital ]; in symm_4rdm_helper()
235 for ( int orbital = dmrg_orb1; orbital <= dmrg_orb2; orbital++ ){ in solve_fock() local
236 old_mps[ orbital ] = MPS[ orbital ]; in solve_fock()
238 MPS[ orbital ] = new TensorT( orbital, newBK ); in solve_fock()
255 for ( int orbital = dmrg_orb1; orbital < dmrg_orb2 - 1; orbital++ ){ in solve_fock() local
[all …]
|
| /dports/misc/libpredict/libpredict-2.0.0/tests/data-generator/ |
| H A D | testcase.db | 8 No orbital schedule
17 No orbital schedule
26 No orbital schedule
35 No orbital schedule
44 No orbital schedule
53 No orbital schedule
62 No orbital schedule
71 No orbital schedule
|
| /dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_cc2_TD/ |
| H A D | dscf.out | 115 automatic virtual orbital shift switched on
146 reading orbital data $scfmo from file mos
147 orbital characterization : expanded
156 max. resid. norm for Fia-block= 3.875D-01 for orbital 1a
157 max. resid. fock norm = 2.129D+01 for orbital 37a
164 max. resid. norm for Fia-block= 1.308D-01 for orbital 1a
165 max. resid. fock norm = 1.313D-01 for orbital 1a
172 max. resid. norm for Fia-block= 2.870D-02 for orbital 1a
173 max. resid. fock norm = 3.281D-02 for orbital 25a
180 max. resid. norm for Fia-block= 1.320D-02 for orbital 7a
[all …]
|
| /dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_cc2_TD_trip/ |
| H A D | dscf.out | 115 automatic virtual orbital shift switched on
146 reading orbital data $scfmo from file mos
147 orbital characterization : expanded
156 max. resid. norm for Fia-block= 3.875D-01 for orbital 1a
157 max. resid. fock norm = 2.129D+01 for orbital 37a
164 max. resid. norm for Fia-block= 1.308D-01 for orbital 1a
165 max. resid. fock norm = 1.313D-01 for orbital 1a
172 max. resid. norm for Fia-block= 2.870D-02 for orbital 1a
173 max. resid. fock norm = 3.281D-02 for orbital 25a
180 max. resid. norm for Fia-block= 1.320D-02 for orbital 7a
[all …]
|
| /dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_TD_trip/ |
| H A D | dscf.out | 115 automatic virtual orbital shift switched on
146 reading orbital data $scfmo from file mos
147 orbital characterization : expanded
156 max. resid. norm for Fia-block= 3.875D-01 for orbital 1a
157 max. resid. fock norm = 2.129D+01 for orbital 37a
164 max. resid. norm for Fia-block= 1.308D-01 for orbital 1a
165 max. resid. fock norm = 1.313D-01 for orbital 1a
172 max. resid. norm for Fia-block= 2.870D-02 for orbital 1a
173 max. resid. fock norm = 3.281D-02 for orbital 25a
180 max. resid. norm for Fia-block= 1.320D-02 for orbital 7a
[all …]
|
| /dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.5/dvb_sp/ |
| H A D | dscf.out | 135 reading orbital data $scfmo from file mos
136 orbital characterization : expanded
139 automatic virtual orbital shift switched on
149 max. resid. norm for Fia-block= 2.336D-01 for orbital 2bu
150 max. resid. fock norm = 2.866D-01 for orbital 17bu
157 max. resid. norm for Fia-block= 7.432D-02 for orbital 6ag
158 max. resid. fock norm = 8.991D-02 for orbital 16ag
165 max. resid. norm for Fia-block= 2.268D-02 for orbital 6ag
166 max. resid. fock norm = 2.429D-02 for orbital 6ag
173 max. resid. norm for Fia-block= 4.908D-03 for orbital 6bu
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/rdmft/recycling/wfn1/old/ |
| H A D | wfn1_entropy.F-old | 4 C> \brief Calculate the entropy for every orbital in a spin-channel
6 C> This routine calculates the entropy for every orbital in a spin-
7 C> channel. The entropy of a natural orbital is a function of the
8 C> occupation of that orbital. That is the occupation number of the
11 C> The entropy of an extended orbital is composed from the natural
12 C> orbital entropies according to the fraction of the extended orbital
15 C> orbital contributes.
22 !< orbital degeneracy is assumed to be 1.
30 !< extended orbital
38 !< orbital
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/rdmft/recycling/wfn1/old/ |
| H A D | wfn1_entropy.F-old | 4 C> \brief Calculate the entropy for every orbital in a spin-channel
6 C> This routine calculates the entropy for every orbital in a spin-
7 C> channel. The entropy of a natural orbital is a function of the
8 C> occupation of that orbital. That is the occupation number of the
11 C> The entropy of an extended orbital is composed from the natural
12 C> orbital entropies according to the fraction of the extended orbital
15 C> orbital contributes.
22 !< orbital degeneracy is assumed to be 1.
30 !< extended orbital
38 !< orbital
[all …]
|
| /dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/water_cc2/ |
| H A D | dscf.out | 116 automatic virtual orbital shift switched on
147 reading orbital data $scfmo from file mos
148 orbital characterization : expanded
157 max. resid. norm for Fia-block= 2.293D-01 for orbital 1a
158 max. resid. fock norm = 2.891D-01 for orbital 7a
165 max. resid. norm for Fia-block= 8.426D-02 for orbital 4a
166 max. resid. fock norm = 1.104D-01 for orbital 6a
173 max. resid. norm for Fia-block= 3.304D-02 for orbital 4a
174 max. resid. fock norm = 3.803D-02 for orbital 6a
181 max. resid. norm for Fia-block= 1.249D-02 for orbital 4a
[all …]
|
| /dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/water_ccsd/ |
| H A D | dscf.out | 116 automatic virtual orbital shift switched on
147 reading orbital data $scfmo from file mos
148 orbital characterization : expanded
157 max. resid. norm for Fia-block= 2.293D-01 for orbital 1a
158 max. resid. fock norm = 2.891D-01 for orbital 7a
165 max. resid. norm for Fia-block= 8.426D-02 for orbital 4a
166 max. resid. fock norm = 1.104D-01 for orbital 6a
173 max. resid. norm for Fia-block= 3.304D-02 for orbital 4a
174 max. resid. fock norm = 3.803D-02 for orbital 6a
181 max. resid. norm for Fia-block= 1.249D-02 for orbital 4a
[all …]
|
| /dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/water_mp2/ |
| H A D | dscf.out | 116 automatic virtual orbital shift switched on
147 reading orbital data $scfmo from file mos
148 orbital characterization : expanded
157 max. resid. norm for Fia-block= 2.301D-01 for orbital 1a
158 max. resid. fock norm = 2.946D-01 for orbital 7a
165 max. resid. norm for Fia-block= 8.411D-02 for orbital 4a
166 max. resid. fock norm = 1.104D-01 for orbital 6a
173 max. resid. norm for Fia-block= 3.301D-02 for orbital 4a
174 max. resid. fock norm = 3.801D-02 for orbital 6a
181 max. resid. norm for Fia-block= 1.247D-02 for orbital 4a
[all …]
|
| /dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/water_mp2_rimp2/ |
| H A D | dscf.out | 116 automatic virtual orbital shift switched on
147 reading orbital data $scfmo from file mos
148 orbital characterization : expanded
157 max. resid. norm for Fia-block= 2.301D-01 for orbital 1a
158 max. resid. fock norm = 2.946D-01 for orbital 7a
165 max. resid. norm for Fia-block= 8.411D-02 for orbital 4a
166 max. resid. fock norm = 1.104D-01 for orbital 6a
173 max. resid. norm for Fia-block= 3.301D-02 for orbital 4a
174 max. resid. fock norm = 3.801D-02 for orbital 6a
181 max. resid. norm for Fia-block= 1.247D-02 for orbital 4a
[all …]
|
| /dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.2/water_ccsd/ |
| H A D | dscf.out | 112 automatic virtual orbital shift switched on
143 reading orbital data $scfmo from file mos
144 orbital characterization : expanded
153 max. resid. norm for Fia-block= 2.301D-01 for orbital 1a
154 max. resid. fock norm = 2.946D-01 for orbital 7a
161 max. resid. norm for Fia-block= 8.411D-02 for orbital 4a
162 max. resid. fock norm = 1.104D-01 for orbital 6a
169 max. resid. norm for Fia-block= 3.301D-02 for orbital 4a
170 max. resid. fock norm = 3.801D-02 for orbital 6a
177 max. resid. norm for Fia-block= 1.247D-02 for orbital 4a
[all …]
|
| /dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/water_mp2_ricc2/ |
| H A D | dscf.out | 116 automatic virtual orbital shift switched on
147 reading orbital data $scfmo from file mos
148 orbital characterization : expanded
157 max. resid. norm for Fia-block= 2.301D-01 for orbital 1a
158 max. resid. fock norm = 2.946D-01 for orbital 7a
165 max. resid. norm for Fia-block= 8.411D-02 for orbital 4a
166 max. resid. fock norm = 1.104D-01 for orbital 6a
173 max. resid. norm for Fia-block= 3.301D-02 for orbital 4a
174 max. resid. fock norm = 3.801D-02 for orbital 6a
181 max. resid. norm for Fia-block= 1.247D-02 for orbital 4a
[all …]
|
| /dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/water_mp3/ |
| H A D | dscf.out | 116 automatic virtual orbital shift switched on
147 reading orbital data $scfmo from file mos
148 orbital characterization : expanded
157 max. resid. norm for Fia-block= 2.301D-01 for orbital 1a
158 max. resid. fock norm = 2.946D-01 for orbital 7a
165 max. resid. norm for Fia-block= 8.411D-02 for orbital 4a
166 max. resid. fock norm = 1.104D-01 for orbital 6a
173 max. resid. norm for Fia-block= 3.301D-02 for orbital 4a
174 max. resid. fock norm = 3.801D-02 for orbital 6a
181 max. resid. norm for Fia-block= 1.247D-02 for orbital 4a
[all …]
|
| /dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.5/dvb_gopt/ |
| H A D | job.0 | 163 reading orbital data $scfmo from file mos
164 orbital characterization : expanded
167 automatic virtual orbital shift switched on
179 max. resid. norm for Fia-block= 1.837D-01 for orbital 7a
180 max. resid. fock norm = 2.896D-01 for orbital 38a
188 max. resid. norm for Fia-block= 5.952D-02 for orbital 12a
189 max. resid. fock norm = 7.655D-02 for orbital 12a
197 max. resid. norm for Fia-block= 1.663D-02 for orbital 35a
198 max. resid. fock norm = 2.063D-02 for orbital 4a
206 max. resid. norm for Fia-block= 9.425D-03 for orbital 33a
[all …]
|
| /dports/science/siesta/siesta-4.1.5/Src/ |
| H A D | m_trialorbitalclass.f90 | 237 & (2.0_dp - orbital%zovera * rr ) * exp( -orbital%zovera * rr / 2.0_dp)
271 select case(orbital%r)
288 select case(orbital%l)
350 select case(orbital%l)
354 select case(orbital%mr)
363 select case(orbital%mr)
376 select case(orbital%mr)
396 select case(orbital%mr)
403 select case(orbital%mr)
412 select case(orbital%mr)
[all …]
|
| /dports/devel/py-cclib/cclib-1.7.1/data/Turbomole/basicTurbomole7.4/CO_TD/ |
| H A D | dscf.out | 115 automatic virtual orbital shift switched on
166 reading orbital data $scfmo from file mos
167 orbital characterization : expanded
178 max. resid. norm for Fia-block= 3.673D-01 for orbital 7a
179 max. resid. fock norm = 2.073D+01 for orbital 37a
187 max. resid. norm for Fia-block= 1.149D-01 for orbital 1a
188 max. resid. fock norm = 1.460D-01 for orbital 7a
196 max. resid. norm for Fia-block= 3.372D-02 for orbital 5a
197 max. resid. fock norm = 4.313D-02 for orbital 23a
205 max. resid. norm for Fia-block= 1.110D-02 for orbital 3a
[all …]
|