51 lines
1.5 KiB
Fortran
51 lines
1.5 KiB
Fortran
BEGIN_PROVIDER [ double precision, lccsd_coef, (N_det, N_states)]
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&BEGIN_PROVIDER [ double precision, lccsd_energies, (N_states)]
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implicit none
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double precision, allocatable :: Dress_jj(:), H_jj(:), u_in(:,:)
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double precision :: ebefore, eafter, ecorr, thresh
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integer :: i,it,degree
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logical :: converged
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external H_u_0_nstates_openmp
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allocate(Dress_jj(N_det),H_jj(N_det),u_in(N_det,N_states_diag))
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thresh = 1.d-6
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converged = .False.
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Dress_jj = 0.d0
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u_in = 0.d0
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it = 0
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! initial guess
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do i = 1, N_states_diag
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u_in(i,i) = 1.d0
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enddo
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do i = 1,N_det
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call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,H_jj(i))
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enddo
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ebefore = H_jj(1)
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do while (.not.converged)
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it += 1
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print*,'N_det = ',N_det
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call davidson_general_ext_rout_diag_dressed(u_in,H_jj,Dress_jj,lccsd_energies,&
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N_det,N_states,N_states_diag,converged,H_u_0_nstates_openmp)
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ecorr = lccsd_energies(1) - H_jj(1)
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print*,'---------------------'
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print*,'it = ',it
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print*,'ecorr = ',ecorr
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Dress_jj(1) = 0.d0
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do i = 2, N_det
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if(ecorr + H_jj(i) .lt. H_jj(1))then
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print*,'Warning, some dets are not dressed: '
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call get_excitation_degree(ref_bitmask,psi_det(1,1,i),degree,N_int)
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print*,'degree, Delta E, coef', degree, H_jj(i)-H_jj(1), u_in(i,1)/u_in(1,1)
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else
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Dress_jj(i) = ecorr
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endif
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enddo
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eafter = lccsd_energies(1)
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converged = (dabs(eafter - ebefore).lt.thresh)
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ebefore = eafter
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enddo
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do i = 1, N_states
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lccsd_coef(1:N_det,i) = u_in(1:N_det,i)
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enddo
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END_PROVIDER
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