| /dports/science/chemps2/CheMPS2-1.8.10/PyCheMPS2/tests/ |
| H A D | test2.py | 62 Nel_up = ( Nelec + TwoS ) / 2 variable
66 theFCI = PyCheMPS2.PyFCI(Ham, Nel_up, Nel_down, Irrep, maxMemWorkMB, FCIverbose)
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| H A D | test4.py | 73 Nel_up = ( Nelec + TwoS ) / 2 variable
77 theFCI = PyCheMPS2.PyFCI(Ham, Nel_up, Nel_down, Irrep, maxMemWorkMB, FCIverbose)
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| H A D | test3.py | 55 Nel_up = ( Nelec + TwoS ) / 2 variable
59 theFCI = PyCheMPS2.PyFCI(Ham, Nel_up, Nel_down, Irrep, maxMemWorkMB, FCIverbose)
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| H A D | test10.py | 62 Nel_up = ( Nelec + TwoS ) / 2 variable
66 theFCI = PyCheMPS2.PyFCI(Ham, Nel_up, Nel_down, Irrep, maxMemWorkMB, FCIverbose)
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| H A D | test11.py | 72 Nel_up = ( Nelec + TwoS ) / 2 variable
76 theFCI = PyCheMPS2.PyFCI(Ham, Nel_up, Nel_down, Irrep, maxMemWorkMB, FCIverbose)
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| /dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/include/chemps2/ |
| H A D | FCI.h | 43 …FCI(CheMPS2::Hamiltonian * Ham, const unsigned int Nel_up, const unsigned int Nel_down, const int …
56 unsigned int getNel_up() const{ return Nel_up; } in getNel_up()
473 unsigned int Nel_up; variable
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| /dports/science/chemps2/CheMPS2-1.8.10/integrals/pyscf/ |
| H A D | debug_4rdm.py | 107 Nel_up = ( N + mol.spin ) / 2 variable
111 theFCI = PyCheMPS2.PyFCI(Ham, Nel_up, Nel_down, Irrep, work_mem, verbosity)
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| /dports/science/chemps2/CheMPS2-1.8.10/tests/ |
| H A D | test4.cpp.in | 87 const int Nel_up = ( N + TwoS ) / 2; local
91 … CheMPS2::FCI * theFCI = new CheMPS2::FCI(Ham, Nel_up, Nel_down, Irrep, maxMemWorkMB, FCIverbose);
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| H A D | test3.cpp.in | 71 const int Nel_up = ( N + TwoS ) / 2; local
75 … CheMPS2::FCI * theFCI = new CheMPS2::FCI(Ham, Nel_up, Nel_down, Irrep, maxMemWorkMB, FCIverbose);
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| H A D | test2.cpp.in | 71 const int Nel_up = ( N + TwoS ) / 2; local
75 … CheMPS2::FCI * theFCI = new CheMPS2::FCI(Ham, Nel_up, Nel_down, Irrep, maxMemWorkMB, FCIverbose);
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| H A D | test10.cpp.in | 80 const int Nel_up = ( N + TwoS ) / 2; local
84 … CheMPS2::FCI * theFCI = new CheMPS2::FCI(Ham, Nel_up, Nel_down, Irrep, maxMemWorkMB, FCIverbose);
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| H A D | test11.cpp.in | 89 const int Nel_up = ( N + TwoS ) / 2; local
93 … CheMPS2::FCI * theFCI = new CheMPS2::FCI(Ham, Nel_up, Nel_down, Irrep, maxMemWorkMB, FCIverbose);
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| /dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/ |
| H A D | FCI.cpp | 46 Nel_up = theNel_up; in FCI()
182 if ( Nparticles == Nel_up ){ in StartupCountersVsBitstrings()
807 assert( Nel_up + Nel_down >= 2 ); in Fill2RDM()
884 … FCIenergy += ( getGmat( orb1 , orb2 ) + 0.5 * tempvar ) * tempvar2 / ( Nel_up + Nel_down - 1.0); in Fill2RDM()
898 assert( Nel_up + Nel_down >= 4 ); in Fill4RDM()
1162 assert( Nel_up + Nel_down >= 4 ); in Fock4RDM()
1170 assert( Nel_up + Nel_down >= 3 ); in Fill3RDM()
1178 assert( Nel_up + Nel_down >= 4 ); in Diag4RDM()
1459 …const double intendedS = fabs( 0.5 * Nel_up - 0.5 * Nel_down ); // Be careful with subtracting uns… in CalcSpinSquared()
2009 const int startphase = (( Nel_up % 2 ) == 0) ? 1 : -1; in ActWithSecondQuantizedOperator()
[all …]
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| /dports/science/chemps2/CheMPS2-1.8.10/PyCheMPS2/ |
| H A D | PyCheMPS2.pyx | 263 …def __cinit__(self, PyHamiltonian theHam, unsigned int Nel_up, unsigned int Nel_down, int TargetIr… argument
264 …self.thisptr = new FullCI.FCI(theHam.thisptr, Nel_up, Nel_down, TargetIrrep, maxMemWorkMB, FCIverb…
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