mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-25 13:53:49 +01:00
26 lines
714 B
Fortran
26 lines
714 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
|
|
call u_0_H_u_0(dress_E0_denominator,psi_coef,N_det,psi_det,N_int,N_states,size(psi_coef,1))
|
|
do i=N_det+1,N_states
|
|
dress_E0_denominator(i) = 0.d0
|
|
enddo
|
|
call write_double(6,dress_E0_denominator(1)+nuclear_repulsion, 'dress Energy denominator')
|
|
else
|
|
dress_E0_denominator = -huge(1.d0)
|
|
endif
|
|
END_PROVIDER
|
|
|