42 lines
1.5 KiB
Fortran
42 lines
1.5 KiB
Fortran
subroutine find_reference(thresh,n_ref,result)
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implicit none
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double precision, intent(in) :: thresh
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integer, intent(out) :: result(N_det),n_ref
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integer :: i,j,istate
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double precision :: i_H_psi_array(1), E0, hii, norm
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double precision :: de
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integer(bit_kind), allocatable :: psi_ref_(:,:,:)
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double precision, allocatable :: psi_ref_coef_(:,:)
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allocate(psi_ref_coef_(N_det,1), psi_ref_(N_int,2,N_det))
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n_ref = 1
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result(1) = 1
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istate = 1
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psi_ref_coef_(1,1) = psi_coef(1,istate)
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psi_ref_(:,:,1) = psi_det(:,:,1)
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norm = psi_ref_coef_(1,1) * psi_ref_coef_(1,1)
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call u_0_H_u_0(E0,psi_ref_coef_,n_ref,psi_ref_,N_int,1,size(psi_ref_coef_,1))
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print *, ''
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print *, 'Reference determinants'
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print *, '======================'
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print *, ''
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print *, n_ref, ': E0 = ', E0 + nuclear_repulsion
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call debug_det(psi_ref_(1,1,n_ref),N_int)
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do i=2,N_det
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call i_h_psi(psi_det(1,1,i),psi_ref_(1,1,1),psi_ref_coef_(1,istate),N_int, &
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n_ref,size(psi_ref_coef_,1),1,i_H_psi_array)
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call i_H_j(psi_det(1,1,i),psi_det(1,1,i),N_int,hii)
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de = i_H_psi_array(istate)**2 / (E0 - hii)
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if (dabs(de) > thresh) then
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n_ref += 1
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result(n_ref) = i
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psi_ref_(:,:,n_ref) = psi_det(:,:,i)
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psi_ref_coef_(n_ref,1) = psi_coef(i,istate)
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call u_0_H_u_0(E0,psi_ref_coef_,n_ref,psi_ref_,N_int,1,size(psi_ref_coef_,1))
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print *, n_ref, ': E0 = ', E0 + nuclear_repulsion
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call debug_det(psi_ref_(1,1,n_ref),N_int)
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endif
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enddo
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end
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