/dports/science/chemps2/CheMPS2-1.8.10/PyCheMPS2/ |
H A D | PyCheMPS2.pyx | 276 assert GSvector.flags['C_CONTIGUOUS'] 280 assert GSvector.flags['C_CONTIGUOUS'] 285 assert GSvector.flags['C_CONTIGUOUS'] 289 assert GSvector.flags['C_CONTIGUOUS'] 293 assert GSvector.flags['C_CONTIGUOUS'] 303 assert GSvector.flags['C_CONTIGUOUS'] 308 assert GSvector.flags['C_CONTIGUOUS'] 316 assert GSvector.flags['C_CONTIGUOUS'] 327 assert GSvector.flags['C_CONTIGUOUS'] 358 assert GSvector.flags['C_CONTIGUOUS'] [all …]
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/dports/science/chemps2/CheMPS2-1.8.10/PyCheMPS2/tests/ |
H A D | test10.py | 67 GSvector = np.zeros([ theFCI.getVecLength() ], dtype=ctypes.c_double) variable 68 GSvector[ theFCI.LowestEnergyDeterminant() ] = 1.0 69 EnergyFCI = theFCI.GSDavidson(GSvector) 70 theFCI.CalcSpinSquared(GSvector) 72 theFCI.Fill2RDM(GSvector, TwoRDM) 81 theFCI.Fill3RDM(GSvector, ThreeRDM) 92 theFCI.Diag4RDM( GSvector, ThreeRDM, ham_orbz, fci_diag_4rdm )
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H A D | test11.py | 77 GSvector = np.zeros([ theFCI.getVecLength() ], dtype=ctypes.c_double) variable 78 theFCI.FillRandom( theFCI.getVecLength() , GSvector ) 79 EnergyFCI = theFCI.GSDavidson(GSvector) 80 theFCI.CalcSpinSquared(GSvector) 83 theFCI.Fill2RDM(GSvector, TwoRDM) 92 theFCI.Fill3RDM(GSvector, ThreeRDM) 103 theFCI.Diag4RDM( GSvector, ThreeRDM, ham_orbz, fci_diag_4rdm )
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H A D | test3.py | 60 GSvector = np.zeros([ theFCI.getVecLength() ], dtype=ctypes.c_double) variable 61 GSvector[ theFCI.LowestEnergyDeterminant() ] = 1.0 62 EnergyFCI = theFCI.GSDavidson(GSvector) 63 theFCI.CalcSpinSquared(GSvector) 65 theFCI.Fill2RDM(GSvector, TwoRDM)
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H A D | test2.py | 67 GSvector = np.zeros([ theFCI.getVecLength() ], dtype=ctypes.c_double) variable 68 GSvector[ theFCI.LowestEnergyDeterminant() ] = 1.0 69 EnergyFCI = theFCI.GSDavidson(GSvector) 70 theFCI.CalcSpinSquared(GSvector)
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H A D | test1.py | 94 GSvector = np.zeros( [ fci_solver.getVecLength() ], dtype=ctypes.c_double ) variable 95 GSvector[ fci_solver.LowestEnergyDeterminant() ] = 1.0 96 E_FCI[ sector ] = fci_solver.GSDavidson( GSvector ) 97 S_FCI[ sector ] = fci_solver.CalcSpinSquared( GSvector ) 108 …ci_coeff = fci_solver.getFCIcoefficient( list_up[ count_up ], list_down[ count_down ], GSvector )
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H A D | test4.py | 78 GSvector = np.zeros([ theFCI.getVecLength() ], dtype=ctypes.c_double) variable 79 theFCI.FillRandom( theFCI.getVecLength() , GSvector ) 80 EnergyFCI = theFCI.GSDavidson(GSvector)
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/dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/include/chemps2/ |
H A D | FCI.h | 164 …unsigned int orb_beta, const bool isUp, const double GSenergy, double * GSvector, CheMPS2::Hamilto… 180 …unsigned int orb_beta, const bool isUp, const double GSenergy, double * GSvector, CheMPS2::Hamilto… 198 …int * orbsRight, const unsigned int numRight, const bool isUp, double * GSvector, CheMPS2::Hamilto… 214 …unsigned int orb_beta, const bool isUp, const double GSenergy, double * GSvector, CheMPS2::Hamilto… 232 …int * orbsRight, const unsigned int numRight, const bool isUp, double * GSvector, CheMPS2::Hamilto… 243 …orb_alpha, const unsigned int orb_beta, const double GSenergy, double * GSvector, double * RePartG… 257 …orb_alpha, const unsigned int orb_beta, const double GSenergy, double * GSvector, double * RePartG… 271 …orb_alpha, const unsigned int orb_beta, const double GSenergy, double * GSvector, double * RePartG…
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/dports/science/chemps2/CheMPS2-1.8.10/tests/ |
H A D | test1.cpp.in | 111 double * GSvector = new double[ fci_solver->getVecLength( 0 ) ]; local 112 fci_solver->ClearVector( fci_solver->getVecLength( 0 ), GSvector ); 113 GSvector[ fci_solver->LowestEnergyDeterminant() ] = 1.0; 114 E_fci[ sector ] = fci_solver->GSDavidson( GSvector ); 115 S_fci[ sector ] = fci_solver->CalcSpinSquared( GSvector ); 134 … const double coeff_fci = fci_solver->getFCIcoeff( string_up, string_down, GSvector ); 149 delete [] GSvector;
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/dports/science/chemps2/CheMPS2-1.8.10/integrals/pyscf/ |
H A D | debug_4rdm.py | 112 GSvector = np.zeros([ theFCI.getVecLength() ], dtype=ctypes.c_double) variable 113 GSvector[ theFCI.LowestEnergyDeterminant() ] = 1.0 114 EnergyFCI = theFCI.GSDavidson(GSvector) 118 theFCI.Fill4RDM( GSvector, FourRDM )
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/dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/ |
H A D | FCI.cpp | 2200 …RetardedGF_addition(omega, eta, orb_alpha, orb_beta, isUp, GSenergy, GSvector, Ham, &Realpart, &Im… in RetardedGF() 2204 …RetardedGF_removal( omega, eta, orb_alpha, orb_beta, isUp, GSenergy, GSvector, Ham, &Realpart, &Im… in RetardedGF() 2407 …DensityResponseGF_forward( omega, eta, orb_alpha, orb_beta, GSenergy, GSvector, &Realpart, &Imagpa… in DensityResponseGF() 2411 …DensityResponseGF_backward(omega, eta, orb_alpha, orb_beta, GSenergy, GSvector, &Realpart, &Imagpa… in DensityResponseGF() 2433 …ActWithNumberOperator( orb_alpha , densityAlphaVector , GSvector ); // densityAlphaVec… in DensityResponseGF_forward() 2434 … const double n_alpha_0 = FCIddot( vecLength , densityAlphaVector , GSvector ); // <0| n_alpha |0> in DensityResponseGF_forward() 2437 …ActWithNumberOperator( orb_beta , densityBetaVector , GSvector ); // densityBetaVector … in DensityResponseGF_forward() 2438 const double n_beta_0 = FCIddot( vecLength , densityBetaVector , GSvector ); // <0| n_beta |0> in DensityResponseGF_forward() 2470 … const double n_alpha_0 = FCIddot( vecLength , densityAlphaVector , GSvector ); // <0| n_alpha |0> in DensityResponseGF_backward() 2473 …ActWithNumberOperator( orb_beta , densityBetaVector , GSvector ); // densityBetaVector … in DensityResponseGF_backward() [all …]
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