Searched refs:bits_ket_up (Results 1 – 2 of 2) sorted by relevance
| /dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/ |
| H A D | FCI.cpp | 1722 double CheMPS2::FCI::GetMatrixElement(int * bits_bra_up, int * bits_bra_down, int * bits_ket_up, in… in GetMatrixElement() argument
1736 if ( bits_bra_up[ orb ] != bits_ket_up[ orb ] ){ in GetMatrixElement()
1737 if ( bits_ket_up[ orb ] ){ // Electron is annihilated in the ket in GetMatrixElement()
1772 const int n_tot_orb1 = bits_ket_up[ orb1 ] + bits_ket_down[ orb1 ]; in GetMatrixElement()
1775 …result += 0.5 * n_tot_orb1 * ( bits_ket_up[ orb2 ] + bits_ket_down[ orb2 ] ) * getERI( orb1 , orb1… in GetMatrixElement()
1776 …+ 0.5 * ( n_tot_orb1 - bits_ket_up[ orb1 ] * bits_ket_up[ orb2 ] - bits_ket_down[ orb1 ] * bits_ke… in GetMatrixElement()
1790 …getERI(orbj, orb1, orb1, orbl) * ( 0.5 - bits_ket_up[ orb1 ] ) + getERI(orb1, orb1, orbj, orbl) * … in GetMatrixElement()
1793 …if ( orbj < orbl ){ for (int orbital = orbj+1; orbital < orbl; orbital++){ if ( bits_ket_up[ orbit… in GetMatrixElement()
1794 …if ( orbl < orbj ){ for (int orbital = orbl+1; orbital < orbj; orbital++){ if ( bits_ket_up[ orbit… in GetMatrixElement()
1856 …if ( orbi < orbk ){ for (int orbital = orbi+1; orbital < orbk; orbital++){ if ( bits_ket_up [ orb… in GetMatrixElement()
[all …]
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| /dports/science/chemps2/CheMPS2-1.8.10/CheMPS2/include/chemps2/ |
| H A D | FCI.h | 316 …double GetMatrixElement(int * bits_bra_up, int * bits_bra_down, int * bits_ket_up, int * bits_ket_…
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