Noci+dft #44
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Noci+dft #44
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…cal correction to the overlap Flags for evaluation of the NOCI elements only with respect to the first geometry - useful for calculations with rotational symmetry Print energy contribution terms for NOCI output Keep DFT grid and orbitals in memory, and call directly DFT routines from SCF. (Issue #32) Fixed reading plainvec orbitals (Issue #30) Moved level shifting procedure to the convergence module Saving initial density matrix to start damping procedure from the first iteration Updated thresholds in some tests, the SCF energy is the same as before, but with the updates to the convergence routines slightly different orbitals are obtained New tests: HCN.APMO.MEMORY - DFT with grid in memory HCN.APMO.LEVELSHIFTING - DFT with nuclear and electronic level shifting convergence H.APMO.READCOEFF.lowdin - read converged coefficients from a previous calculation (here in plainvec format) Added multicomponent electronic basis sets from Brorsen
Updating NOCI+DFT with master commits
jacharrym
approved these changes
Feb 9, 2024
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Adding the last commits of my branch to the master version