mirror of
https://github.com/LCPQ/quantum_package
synced 2024-11-03 20:54:00 +01:00
24 lines
721 B
Fortran
24 lines
721 B
Fortran
BEGIN_PROVIDER [ logical, initialize_pt2_E0_denominator ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! If true, initialize pt2_E0_denominator
|
|
END_DOC
|
|
initialize_pt2_E0_denominator = .True.
|
|
END_PROVIDER
|
|
|
|
BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! E0 in the denominator of the PT2
|
|
END_DOC
|
|
if (initialize_pt2_E0_denominator) then
|
|
pt2_E0_denominator(1:N_states) = psi_energy(1:N_states)
|
|
! pt2_E0_denominator(1:N_states) = HF_energy - nuclear_repulsion
|
|
! pt2_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
|
|
call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
|
|
else
|
|
pt2_E0_denominator = -huge(1.d0)
|
|
endif
|
|
END_PROVIDER
|
|
|