9
1
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-03 20:13:43 +01:00
qp2/src/dressing/energy.irp.f
2019-01-25 11:39:31 +01:00

33 lines
929 B
Fortran

BEGIN_PROVIDER [ logical, initialize_dress_E0_denominator ]
implicit none
BEGIN_DOC
! If true, initialize dress_E0_denominator
END_DOC
initialize_dress_E0_denominator = .True.
END_PROVIDER
BEGIN_PROVIDER [ double precision, dress_E0_denominator, (N_states) ]
implicit none
BEGIN_DOC
! E0 in the denominator of the dress
END_DOC
integer :: i
if (initialize_dress_E0_denominator) then
if (h0_type == "EN") then
dress_E0_denominator(1:N_states) = psi_energy(1:N_states)
else if (h0_type == "Barycentric") then
! dress_E0_denominator(1:N_states) = barycentric_electronic_energy(1:N_states)
dress_E0_denominator(1:N_states) = minval(diagonal_H_matrix_on_psi_det(1:N_det))
else
print *, h0_type, ' not implemented'
stop
endif
call write_double(6,dress_E0_denominator(1)+nuclear_repulsion, 'dress Energy denominator')
else
dress_E0_denominator = -huge(1.d0)
endif
END_PROVIDER