Searched refs:EnergyFCI (Results 1 – 11 of 11) sorted by relevance
| /dports/science/chemps2/CheMPS2-1.8.10/tests/ |
| H A D | test4.cpp.in | 82 double EnergyFCI = 0.0; local
92 EnergyFCI = theFCI->GSDavidson(NULL);
96 CheMPS2::MPIchemps2::broadcast_array_double( &EnergyFCI, 1, MPI_CHEMPS2_MASTER );
103 const bool success = ( fabs( EnergyDMRG - EnergyFCI ) < 1e-8 ) ? true : false;
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| H A D | test3.cpp.in | 65 double EnergyFCI = 0.0; local
79 EnergyFCI = theFCI->GSDavidson(inoutput);
102 CheMPS2::MPIchemps2::broadcast_array_double( &EnergyFCI, 1, MPI_CHEMPS2_MASTER );
115 …const bool success = (( fabs( EnergyDMRG - EnergyFCI ) < 1e-8 ) && ( RMSerror2DM < 1e-3 )) ? true …
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| H A D | test2.cpp.in | 65 double EnergyFCI = 0.0; local
79 EnergyFCI = theFCI->GSDavidson(inoutput);
102 CheMPS2::MPIchemps2::broadcast_array_double( &EnergyFCI, 1, MPI_CHEMPS2_MASTER );
115 …const bool success = (( fabs( EnergyDMRG - EnergyFCI ) < 1e-8 ) && ( RMSerror2DM < 1e-3 )) ? true …
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| H A D | test10.cpp.in | 72 double EnergyFCI = 0.0; local
88 EnergyFCI = theFCI->GSDavidson(inoutput);
149 CheMPS2::MPIchemps2::broadcast_array_double( &EnergyFCI, 1, MPI_CHEMPS2_MASTER );
170 …const bool success = (( fabs( EnergyDMRG - EnergyFCI ) < 1e-8 ) && ( RMSerror2DM < 1e-3 ) && ( RMS…
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| H A D | test11.cpp.in | 81 double EnergyFCI = 0.0; local
97 EnergyFCI = theFCI->GSDavidson(inoutput);
159 CheMPS2::MPIchemps2::broadcast_array_double( &EnergyFCI, 1, MPI_CHEMPS2_MASTER );
175 …const bool success = (( fabs( EnergyDMRG - EnergyFCI ) < 1e-8 ) && ( RMSerror2DM < 1e-3 ) && ( RMS…
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| /dports/science/chemps2/CheMPS2-1.8.10/PyCheMPS2/tests/ |
| H A D | test2.py | 69 EnergyFCI = theFCI.GSDavidson(GSvector) variable
78 if (np.fabs(EnergyDMRG - EnergyFCI) < 1e-8):
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| H A D | test4.py | 80 EnergyFCI = theFCI.GSDavidson(GSvector) variable
88 if (np.fabs(EnergyDMRG - EnergyFCI) < 1e-8):
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| H A D | test3.py | 62 EnergyFCI = theFCI.GSDavidson(GSvector) variable
87 if ((np.fabs(EnergyDMRG - EnergyFCI) < 1e-8) and (RMSerror2DM < 1e-3)):
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| H A D | test10.py | 69 EnergyFCI = theFCI.GSDavidson(GSvector) variable
116 if ((np.fabs(EnergyDMRG - EnergyFCI) < 1e-8) and (RMSerror2DM < 1e-3) and (RMSerror3DM < 1e-3) and …
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| H A D | test11.py | 79 EnergyFCI = theFCI.GSDavidson(GSvector) variable
122 if ((np.fabs(EnergyDMRG - EnergyFCI) < 1e-8) and (RMSerror2DM < 1e-3) and (RMSerror3DM < 1e-3) and …
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| /dports/science/chemps2/CheMPS2-1.8.10/integrals/pyscf/ |
| H A D | debug_4rdm.py | 114 EnergyFCI = theFCI.GSDavidson(GSvector) variable
115 print "PyCheMPS2 FCI energy =", EnergyFCI
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