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Working on fix for MRCC but maybe broke ShiftedBk.

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This commit is contained in:
Anthony Scemama 2018-09-28 19:21:55 +02:00
parent 26e51230a8
commit db10fcceeb
5 changed files with 77 additions and 20 deletions
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27
plugins/DavidsonDressed/diagonalize_CI.irp.f
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@ -175,14 +175,29 @@ BEGIN_PROVIDER [ double precision, h_matrix_dressed, (N_det,N_det) ]
integer :: i, j, k
h_matrix_dressed(1:N_det,1:N_det) = h_matrix_all_dets(1:N_det,1:N_det)
! do k=1,N_states
! do j=1,N_det
! do i=1,N_det
! h_matrix_dressed(i,j) = h_matrix_dressed(i,j) + &
! 0.5d0 * (dressing_column_h(i,k) * psi_coef(j,k) + &
! dressing_column_h(j,k) * psi_coef(i,k))
! enddo
! enddo
! enddo
integer :: l,jj
double precision :: f
do k=1,N_states
do j=1,N_det
do i=1,N_det
h_matrix_dressed(i,j) = h_matrix_dressed(i,j) + &
0.5d0 * (dressing_column_h(i,k) * psi_coef(j,k) + &
dressing_column_h(j,k) * psi_coef(i,k))
enddo
l = dressed_column_idx(k)
f = 1.d0/psi_coef(l,k)
do i=1,N_det
if (i==l) cycle
h_matrix_dressed(i,l) = h_matrix_dressed(i,l) + dressing_column_h(i,k) *f
h_matrix_dressed(l,i) = h_matrix_dressed(l,i) + dressing_column_h(i,k) *f
h_matrix_dressed(l,l) = h_matrix_dressed(l,l) - psi_coef(i,k) * dressing_column_h(i,k) *f*f
enddo
enddo
END_PROVIDER

3
plugins/dress_zmq/dressing_vector.irp.f
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@ -1,4 +1,3 @@
BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
implicit none
@ -22,3 +21,5 @@
enddo
END_PROVIDER

1
plugins/mrcepa0/dressing.irp.f
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@ -483,6 +483,7 @@ END_PROVIDER
threshold_selectors = 1.d0
threshold_generators = 1d0
target_error = thresh_dressed_ci * 5.d-2
target_error = 0.d0
call ZMQ_mrcc(E_CI_before, mrcc, delta_ij_mrcc_zmq, delta_ij_s2_mrcc_zmq, abs(target_error))
mrcc_previous_E(:) = mrcc_E0_denominator(:)

64
plugins/mrcepa0/dressing_vector.irp.f
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@ -1,30 +1,70 @@
BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
implicit none
BEGIN_DOC
! Null dressing vectors
! \Delta_{state-specific}. \Psi
END_DOC
integer :: i,ii,k,j,jj, l
integer :: i,ii,k,j, l
double precision :: f, tmp
double precision, external :: u_dot_v
logical, external :: detEq
dressing_column_h(:,:) = 0.d0
dressing_column_s(:,:) = 0.d0
do k=1,N_states
l = dressed_column_idx(k)
f = -1.d0/psi_coef(l,k)
integer :: jj
do jj=1,N_det_non_ref
j = idx_non_ref(jj)
dressing_column_h(j,k) = 2.d0*delta_ij (k,jj)
dressing_column_s(j,k) = 2.d0*delta_ij_s2(k,jj)
dressing_column_h(l,k) += psi_coef(j,k) * delta_ij(k,jj)
dressing_column_s(l,k) += psi_coef(j,k) * delta_ij_s2(k,jj)
enddo
dressing_column_h(l,k) *= f
dressing_column_s(l,k) *= f
dressing_column_h(j,k) = delta_ij (k,jj)
dressing_column_s(j,k) = delta_ij_s2(k,jj)
enddo
enddo
END_PROVIDER
! BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
!&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
! implicit none
! BEGIN_DOC
! ! Null dressing vectors
! END_DOC
!
! integer :: i,ii,k,j,jj, l
! double precision :: f, tmp
! double precision, external :: u_dot_v
!
! dressing_column_h(:,:) = 0.d0
! dressing_column_s(:,:) = 0.d0
! do k=1,N_states
! l = dressed_column_idx(k)
! f = 1.d0/psi_coef(l,k)
!
! do jj=1,N_det_non_ref
! j = idx_non_ref(jj)
! if (j /= l) then
! dressing_column_h(j,k) = 2.d0*delta_ij (k,jj)
! dressing_column_s(j,k) = 2.d0*delta_ij_s2(k,jj)
! else
! dressing_column_h(j,k) = delta_ij (k,jj)
! dressing_column_s(j,k) = delta_ij_s2(k,jj)
! endif
! enddo
!
! double precision :: h,s2
! h = u_dot_v (dressing_column_h(1,k), psi_coef(1,k), N_det) - psi_coef(l,k) * dressing_column_h(l,k)
! s2 = u_dot_v (dressing_column_s(1,k), psi_coef(1,k), N_det) - psi_coef(l,k) * dressing_column_s(l,k)
!
! dressing_column_h(l,k) = dressing_column_h(l,k) - 0.5d0 * h
! dressing_column_s(l,k) = dressing_column_s(l,k) - 0.5d0 * s2
!
! dressing_column_h(:,k) *= f
! dressing_column_s(:,k) *= f
!
! enddo
!END_PROVIDER
!

2
src/Davidson/diagonalization_hs2_dressed.irp.f
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@ -7,7 +7,7 @@ BEGIN_PROVIDER [ integer, dressed_column_idx, (N_states) ]
double precision :: tmp
integer, external :: idamax
do i=1,N_states
dressed_column_idx(i) = idamax(size(psi_coef,1), psi_coef(1,i), 1)
dressed_column_idx(i) = idamax(N_det, psi_coef(1,i), 1)
enddo
END_PROVIDER