mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-25 22:52:15 +02:00
12 lines
405 B
Fortran
12 lines
405 B
Fortran
BEGIN_PROVIDER [ double precision, pt2_E0_denominator, (N_states) ]
|
|
implicit none
|
|
BEGIN_DOC
|
|
! E0 in the denominator of the PT2
|
|
END_DOC
|
|
pt2_E0_denominator(:) = CI_electronic_energy(:)
|
|
! pt2_E0_denominator(:) = HF_energy - nuclear_repulsion
|
|
! pt2_E0_denominator(:) = barycentric_electronic_energy(:)
|
|
call write_double(6,pt2_E0_denominator(1)+nuclear_repulsion, 'PT2 Energy denominator')
|
|
END_PROVIDER
|
|
|