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