Changes to perform SCF core ionized states with the goal of doing XES: #60
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Ionize selected orbitals with fractional occupation zero - to perform Corrected "ionizeSpecies" spelling in input Separated single SCF iterate into smaller subroutines Updated exchange orbitals convergence method - required to ensure ionization of the desied state Added core ionized H2O molecule example On going: NOCI Franck Condon factors and transition dipole integrals Matrix power and other functions computed from SVD Separated NOCI generate densities into smaller subroutines Small changes to print/write/read different molecular systems Integer Vector read/write to file Other: One body energy components for CI density Fixed output printing densities below 1E-100
jacharrym
approved these changes
Feb 9, 2024
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Ionize selected orbitals with fractional occupation zero - to perform Corrected "ionizeSpecies" spelling in input
Separated single SCF iterate into smaller subroutines Updated exchange orbitals convergence method - required to ensure ionization of the desied state Added core ionized H2O molecule example
On going: NOCI Franck Condon factors and transition dipole integrals Matrix power and other functions computed from SVD Separated NOCI generate densities into smaller subroutines Small changes to print/write/read different molecular systems Integer Vector read/write to file
Other:
One body energy components for CI density
Fixed output printing densities below 1E-100