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qp2/src/mol_properties/ci_energy_no_diag.irp.f
2023-03-11 22:31:57 +01:00

14 lines
272 B
Fortran

BEGIN_PROVIDER [double precision, ci_energy_no_diag, (N_states) ]
implicit none
BEGIN_DOC
! CI energy from density matrices and integrals
! Avoid the rediagonalization for ci_energy
END_DOC
ci_energy_no_diag = psi_energy + nuclear_repulsion
END_PROVIDER