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qp2/src/dressing/dressing.irp.f
2019-01-25 11:39:31 +01:00

45 lines
1.1 KiB
Fortran

use bitmasks
BEGIN_PROVIDER [ integer , N_det_delta_ij ]
implicit none
N_det_delta_ij = N_det
END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij, (N_states, N_det, 2) ]
implicit none
if(.true.) then
delta_ij(:,:N_det_delta_ij, :) = delta_ij_tmp(:,:,:)
endif
delta_ij(:,N_det_delta_ij+1:,:) = 0d0
END_PROVIDER
BEGIN_PROVIDER [ double precision, delta_ij_tmp, (N_states,N_det_delta_ij,2) ]
use bitmasks
implicit none
integer :: i,j,k
double precision, allocatable :: dress(:), del(:,:), del_s2(:,:)
double precision :: E_CI_before(N_states)
integer :: cnt = 0
allocate(dress(N_states), del(N_states, N_det), del_s2(N_states, N_det))
delta_ij_tmp = 0d0
E_CI_before(:) = dress_E0_denominator(:) + nuclear_repulsion
call write_double(6,dress_relative_error,"Convergence of the stochastic algorithm")
call ZMQ_dress(E_CI_before, dress, del, del_s2, abs(dress_relative_error))
delta_ij_tmp(:,1:N_det_delta_ij,1) = del(:,1:N_det_delta_ij)
delta_ij_tmp(:,1:N_det_delta_ij,2) = del_s2(:,1:N_det_delta_ij)
deallocate(dress, del, del_s2)
END_PROVIDER