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Searched refs:GSvector (Results 1 – 11 of 11) sorted by relevance

/dports/science/chemps2/CheMPS2-1.8.10/PyCheMPS2/
H A DPyCheMPS2.pyx276 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']
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/dports/science/chemps2/CheMPS2-1.8.10/PyCheMPS2/tests/
H A Dtest10.py67 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 )
H A Dtest11.py77 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 )
H A Dtest3.py60 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)
H A Dtest2.py67 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)
H A Dtest1.py94 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 )
H A Dtest4.py78 GSvector = np.zeros([ theFCI.getVecLength() ], dtype=ctypes.c_double) variable
79 theFCI.FillRandom( theFCI.getVecLength() , GSvector )
80 EnergyFCI = theFCI.GSDavidson(GSvector)
/dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/include/chemps2/
H A DFCI.h164 …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…
/dports/science/chemps2/CheMPS2-1.8.10/tests/
H A Dtest1.cpp.in111 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;
/dports/science/chemps2/CheMPS2-1.8.10/integrals/pyscf/
H A Ddebug_4rdm.py112 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 )
/dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/
H A DFCI.cpp2200 …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()
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