2015-04-01 13:23:02 +02:00
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use bitmasks
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2015-04-02 10:13:33 +02:00
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BEGIN_PROVIDER [ integer(bit_kind), cas_bitmask, (N_int,2,N_cas_bitmask) ]
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implicit none
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BEGIN_DOC
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! Bitmasks for CAS reference determinants. (N_int, alpha/beta, CAS reference)
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END_DOC
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logical :: exists
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integer :: i
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PROVIDE ezfio_filename
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call ezfio_has_bitmasks_cas(exists)
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if (exists) then
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call ezfio_get_bitmasks_cas(cas_bitmask)
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else
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do i=1,N_cas_bitmask
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cas_bitmask(:,:,i) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:))
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enddo
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ integer, N_det_cas ]
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implicit none
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BEGIN_DOC
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! Number of generator detetrminants
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END_DOC
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integer :: i,k,l
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logical :: good
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call write_time(output_dets)
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N_det_cas = 0
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do i=1,N_det
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do l=1,n_cas_bitmask
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good = .True.
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do k=1,N_int
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good = good .and. ( &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
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enddo
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if (good) then
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exit
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endif
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enddo
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if (good) then
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N_det_cas += 1
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endif
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enddo
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N_det_cas = max(N_det_cas, 1)
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call write_int(output_dets,N_det_cas, 'Number of determinants in the CAS')
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_cas, (N_int,2,N_det_cas) ]
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&BEGIN_PROVIDER [ double precision, psi_cas_coefs, (N_det_cas,n_states) ]
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&BEGIN_PROVIDER [ integer, idx_cas, (N_det_cas) ]
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implicit none
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BEGIN_DOC
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! For Single reference wave functions, the generator is the
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! Hartree-Fock determinant
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END_DOC
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integer :: i, k, l, m
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logical :: good
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m=0
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do i=1,N_det
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do l=1,n_cas_bitmask
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good = .True.
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do k=1,N_int
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good = good .and. ( &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,i)) == &
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iand(not(cas_bitmask(k,1,l)), psi_det(k,1,1)) ) .and. ( &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,i)) == &
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iand(not(cas_bitmask(k,2,l)), psi_det(k,2,1)) )
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enddo
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if (good) then
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exit
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endif
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enddo
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if (good) then
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m = m+1
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do k=1,N_int
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psi_cas(k,1,m) = psi_det(k,1,i)
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psi_cas(k,2,m) = psi_det(k,2,i)
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enddo
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idx_cas(m) = i
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do k=1,N_states
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psi_cas_coefs(m,k) = psi_coef(i,k)
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enddo
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endif
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_sd, (N_int,2,N_det) ]
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2015-04-01 13:23:02 +02:00
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&BEGIN_PROVIDER [ double precision, psi_sd_coefs, (N_det,n_states) ]
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&BEGIN_PROVIDER [ integer, idx_sd, (N_det) ]
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&BEGIN_PROVIDER [ integer, N_det_sd]
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implicit none
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BEGIN_DOC
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! SD
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END_DOC
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2015-04-02 10:13:33 +02:00
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integer :: i_sd,j,k
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2015-04-01 13:23:02 +02:00
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integer :: degree
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logical :: in_cas
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i_sd =0
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do k=1,N_det
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in_cas = .False.
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2015-04-02 10:13:33 +02:00
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do j=1,N_det_cas
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call get_excitation_degree(psi_cas(1,1,j), psi_det(1,1,k), degree, N_int)
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2015-04-01 13:23:02 +02:00
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if (degree == 0) then
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in_cas = .True.
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exit
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endif
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enddo
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if (.not.in_cas) then
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double precision :: hij
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i_sd += 1
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psi_sd(1:N_int,1:2,i_sd) = psi_det(1:N_int,1:2,k)
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psi_sd_coefs(i_sd,1:N_states) = psi_coef(k,1:N_states)
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idx_sd(i_sd) = k
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endif
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enddo
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N_det_sd = i_sd
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, lambda_mrcc, (psi_det_size,n_states) ]
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implicit none
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BEGIN_DOC
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! cm/<Psi_0|H|D_m>
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END_DOC
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integer :: i,k
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double precision :: ihpsi(N_states)
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do i=1,N_det_sd
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call i_h_psi(psi_sd(1,1,i), psi_cas, psi_cas_coefs, N_int, N_det_cas, &
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size(psi_cas_coefs,1), n_states, ihpsi)
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double precision :: hij
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do k=1,N_states
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if (dabs(ihpsi(k)) < 1.d-6) then
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lambda_mrcc(i,k) = 0.d0
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else
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lambda_mrcc(i,k) = psi_sd_coefs(i,k)/ihpsi(k)
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lambda_mrcc(i,k) = min( lambda_mrcc (i,k),0.d0 )
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endif
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enddo
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enddo
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END_PROVIDER
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2015-04-03 14:26:14 +02:00
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BEGIN_PROVIDER [ character*(32), dressing_type ]
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implicit none
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BEGIN_DOC
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! [ Simple | MRCC ]
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END_DOC
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dressing_type = "MRCC"
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_ij_sd, (N_det_sd, N_det_sd,N_states) ]
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implicit none
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BEGIN_DOC
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! Dressing matrix in SD basis
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END_DOC
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delta_ij_sd = 0.d0
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2015-04-09 21:46:37 +02:00
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call H_apply_mrcc_simple(delta_ij_sd,N_det_sd)
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2015-04-03 14:26:14 +02:00
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_ij, (N_det,N_det,N_states) ]
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implicit none
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BEGIN_DOC
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! Dressing matrix in N_det basis
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END_DOC
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integer :: i,j,m
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delta_ij = 0.d0
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2015-04-09 21:46:37 +02:00
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if (dressing_type == "MRCC") then
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call H_apply_mrcc(delta_ij,N_det)
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else if (dressing_type == "Simple") then
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do m=1,N_states
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do j=1,N_det_sd
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do i=1,N_det_sd
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delta_ij(idx_sd(i),idx_sd(j),m) = delta_ij_sd(i,j,m)
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enddo
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enddo
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2015-04-03 14:26:14 +02:00
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enddo
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2015-04-09 21:46:37 +02:00
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endif
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2015-04-03 14:26:14 +02:00
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
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implicit none
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BEGIN_DOC
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! Dressed H with Delta_ij
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END_DOC
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integer :: i, j
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do j=1,N_det
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do i=1,N_det
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h_matrix_dressed(i,j) = h_matrix_all_dets(i,j) + delta_ij(i,j,1)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_electronic_energy_dressed, (N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_dressed, (N_det,N_states_diag) ]
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&BEGIN_PROVIDER [ double precision, CI_eigenvectors_s2_dressed, (N_states_diag) ]
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implicit none
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BEGIN_DOC
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! Eigenvectors/values of the CI matrix
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END_DOC
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integer :: i,j
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do j=1,N_states_diag
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do i=1,N_det
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CI_eigenvectors_dressed(i,j) = psi_coef(i,j)
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enddo
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enddo
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if (diag_algorithm == "Davidson") then
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stop 'use Lapack'
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! call davidson_diag(psi_det,CI_eigenvectors_dressed,CI_electronic_energy_dressed, &
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! size(CI_eigenvectors_dressed,1),N_det,N_states_diag,N_int,output_Dets)
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else if (diag_algorithm == "Lapack") then
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double precision, allocatable :: eigenvectors(:,:), eigenvalues(:)
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allocate (eigenvectors(size(H_matrix_dressed,1),N_det))
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allocate (eigenvalues(N_det))
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call lapack_diag(eigenvalues,eigenvectors, &
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H_matrix_dressed,size(H_matrix_dressed,1),N_det)
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CI_electronic_energy_dressed(:) = 0.d0
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do i=1,N_det
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CI_eigenvectors_dressed(i,1) = eigenvectors(i,1)
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enddo
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integer :: i_state
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double precision :: s2
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i_state = 0
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do j=1,N_det
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call get_s2_u0(psi_det,eigenvectors(1,j),N_det,N_det,s2)
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if(dabs(s2-expected_s2).le.0.3d0)then
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i_state += 1
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do i=1,N_det
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CI_eigenvectors_dressed(i,i_state) = eigenvectors(i,j)
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enddo
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CI_electronic_energy_dressed(i_state) = eigenvalues(j)
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CI_eigenvectors_s2_dressed(i_state) = s2
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endif
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if (i_state.ge.N_states_diag) then
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exit
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endif
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enddo
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deallocate(eigenvectors,eigenvalues)
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, CI_energy_dressed, (N_states_diag) ]
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implicit none
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BEGIN_DOC
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! N_states lowest eigenvalues of the dressed CI matrix
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END_DOC
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integer :: j
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character*(8) :: st
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call write_time(output_Dets)
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do j=1,N_states_diag
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CI_energy_dressed(j) = CI_electronic_energy_dressed(j) + nuclear_repulsion
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enddo
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END_PROVIDER
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2015-04-09 21:46:37 +02:00
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subroutine diagonalize_CI_dressed
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implicit none
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BEGIN_DOC
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! Replace the coefficients of the CI states by the coefficients of the
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! eigenstates of the CI matrix
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END_DOC
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integer :: i,j
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do j=1,N_states_diag
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do i=1,N_det
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psi_coef(i,j) = CI_eigenvectors_dressed(i,j)
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enddo
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enddo
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SOFT_TOUCH psi_coef
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end
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