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fixed phases - no more isInCassd

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This commit is contained in:
Yann Garniron 2016-05-03 17:55:41 +02:00
parent 6682cfad2d
commit 682d2b8f1e
1 changed files with 14 additions and 10 deletions
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24
plugins/mrcepa0/dressing_slave.irp.f
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@ -138,14 +138,14 @@ subroutine mrsc2_dressing_slave(thread,iproc)
komon(kn) = i komon(kn) = i
call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int) ! call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
if(I_i /= J) call get_excitation(psi_ref(1,1,I_i),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ii,N_int) ! if(I_i /= J) call get_excitation(psi_ref(1,1,I_i),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ii,N_int)
if(I_i == J) phase_Ii = phase_Ji ! if(I_i == J) phase_Ii = phase_Ji
do i_state = 1,N_states do i_state = 1,N_states
dkI = h_(J,i) * h_(i_I,i) * lambda_mrcc(i_state, i) dkI = h_(J,i) * h_(i_I,i) * lambda_mrcc(i_state, i)
dleat(i_state, kn, 1) = dkI * phase_Ii dleat(i_state, kn, 1) = dkI
dleat(i_state, kn, 2) = dkI * phase_Ji dleat(i_state, kn, 2) = dkI
end do end do
end do end do
@ -158,7 +158,7 @@ subroutine mrsc2_dressing_slave(thread,iproc)
i = komon(m) i = komon(m)
if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) cycle !if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) cycle
hJi = h_(J,i) hJi = h_(J,i)
hIi = h_(i_I,i) hIi = h_(i_I,i)
@ -166,14 +166,18 @@ subroutine mrsc2_dressing_slave(thread,iproc)
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int) call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
if(.not. ok) cycle if(.not. ok) cycle
if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) then
if(is_in_wavefunction(det_tmp, N_int)) cycle
end if
!if(isInCassd(det_tmp, N_int)) cycle !if(isInCassd(det_tmp, N_int)) cycle
do i_state = 1, N_states do i_state = 1, N_states
if(lambda_mrcc(i_state, i) == 0d0) cycle if(lambda_mrcc(i_state, i) == 0d0) cycle
call get_excitation(det_tmp,psi_non_ref(1,1,l),exc_IJ,degree2,phase_al,N_int) ! call get_excitation(det_tmp,psi_non_ref(1,1,l),exc_IJ,degree2,phase_al,N_int)
contrib = h_(i_I,k) * lambda_mrcc(i_state, k) * dleat(i_state, m, 2) * phase_al contrib = h_(i_I,k) * lambda_mrcc(i_state, k) * dleat(i_state, m, 2)! * phase_al
! if(l /= det_cepa0_idx(linked(ll, J))) stop "SPTPqsdT" ! if(l /= det_cepa0_idx(linked(ll, J))) stop "SPTPqsdT"
delta(i_state,ll,1) += contrib delta(i_state,ll,1) += contrib
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
@ -181,9 +185,9 @@ subroutine mrsc2_dressing_slave(thread,iproc)
endif endif
if(I_i == J) cycle if(I_i == J) cycle
call get_excitation(det_tmp,psi_non_ref(1,1,k),exc_IJ,degree2,phase_al,N_int) ! call get_excitation(det_tmp,psi_non_ref(1,1,k),exc_IJ,degree2,phase_al,N_int)
! cj_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state) ! cj_inv(i_state) = 1.d0 / psi_ref_coef(J,i_state)
contrib = h_(J,l) * lambda_mrcc(i_state, l) * dleat(i_state, m, 1) * phase_al contrib = h_(J,l) * lambda_mrcc(i_state, l) * dleat(i_state, m, 1)! * phase_al
! if(k /= linked(kk, I_i)) stop "SPTPT" ! if(k /= linked(kk, I_i)) stop "SPTPT"
delta(i_state,kk,2) += contrib delta(i_state,kk,2) += contrib
!delta(i_state,det_cepa0_idx(k),2) += contrib !delta(i_state,det_cepa0_idx(k),2) += contrib