mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 13:53:49 +01:00
24 lines
733 B
Fortran
24 lines
733 B
Fortran
BEGIN_PROVIDER [ logical, initialize_mrcc_E0_denominator ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! If true, initialize mrcc_E0_denominator
|
|
END_DOC
|
|
initialize_mrcc_E0_denominator = .True.
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, mrcc_E0_denominator, (N_states) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! E0 in the denominator of the mrcc
|
|
END_DOC
|
|
if (initialize_mrcc_E0_denominator) then
|
|
mrcc_E0_denominator(1:N_states) = psi_energy(1:N_states)
|
|
! mrcc_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
|
|
! mrcc_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
|
|
call write_double(6,mrcc_E0_denominator(1)+nuclear_repulsion, 'mrcc Energy denominator')
|
|
else
|
|
mrcc_E0_denominator = -huge(1.d0)
|
|
endif
|
|
END_PROVIDER
|
|
|