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https://github.com/LCPQ/quantum_package
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Small changes in MRCC
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4694c08979
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2f1c7c5ce9
@ -271,7 +271,7 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
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!delta_ii_(i_state,i_I) = 0.d0
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do l_sd=1,idx_alpha(0)
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k_sd = idx_alpha(l_sd)
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delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
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delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0 * dIa_hla(i_state,k_sd)
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enddo
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endif
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enddo
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@ -685,7 +685,7 @@ END_PROVIDER
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do s = 1, N_states
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do s=1, N_states
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A_val = 0d0
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A_ind = 0
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@ -698,43 +698,43 @@ END_PROVIDER
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!$OMP PARALLEL default(none) shared(psi_non_ref, hh_exists, pp_exists, N_int, A_val, A_ind)&
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!$OMP shared(s, hh_shortcut, psi_ref_coef, N_det_non_ref, psi_non_ref_sorted, psi_non_ref_sorted_idx, psi_ref, N_det_ref)&
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!$OMP shared(active, active_hh_idx, active_pp_idx, nactive)&
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!$OMP shared(active, active_hh_idx, active_pp_idx, nactive) &
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!$OMP private(lref, pp, II, ok, myMask, myDet, ind, phase, wk, ppp, hh)
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allocate(lref(N_det_non_ref))
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allocate(lref(N_det_non_ref))
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!$OMP DO schedule(static,10)
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do ppp=1,nactive
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pp = active_pp_idx(ppp)
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hh = active_hh_idx(ppp)
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lref = 0
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do II = 1, N_det_ref
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call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
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if(.not. ok) cycle
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call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
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if(.not. ok) cycle
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ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
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if(ind /= -1) then
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call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int)
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if (phase > 0.d0) then
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lref(psi_non_ref_sorted_idx(ind)) = II
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else
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lref(psi_non_ref_sorted_idx(ind)) = -II
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endif
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end if
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end do
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wk = 0
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do i=1, N_det_non_ref
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if(lref(i) > 0) then
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wk += 1
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A_val(wk, ppp) = psi_ref_coef(lref(i), s)
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A_ind(wk, ppp) = i
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else if(lref(i) < 0) then
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wk += 1
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A_val(wk, ppp) = -psi_ref_coef(-lref(i), s)
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A_ind(wk, ppp) = i
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end if
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end do
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A_ind(0,ppp) = wk
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do ppp=1,nactive
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pp = active_pp_idx(ppp)
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hh = active_hh_idx(ppp)
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lref = 0
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do II = 1, N_det_ref
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call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
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if(.not. ok) cycle
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call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
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if(.not. ok) cycle
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ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
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if(ind /= -1) then
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call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int)
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if (phase > 0.d0) then
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lref(psi_non_ref_sorted_idx(ind)) = II
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else
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lref(psi_non_ref_sorted_idx(ind)) = -II
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endif
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end if
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end do
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wk = 0
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do i=1, N_det_non_ref
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if(lref(i) > 0) then
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wk += 1
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A_val(wk, ppp) = psi_ref_coef(lref(i), s)
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A_ind(wk, ppp) = i
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else if(lref(i) < 0) then
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wk += 1
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A_val(wk, ppp) = -psi_ref_coef(-lref(i), s)
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A_ind(wk, ppp) = i
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end if
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end do
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A_ind(0,ppp) = wk
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end do
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!$OMP END DO
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deallocate(lref)
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!$OMP END PARALLEL
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@ -745,7 +745,7 @@ END_PROVIDER
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AtA_size = 0
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col_shortcut = 0
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N_col = 0
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integer :: a_coll, at_roww
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integer :: a_coll, at_roww
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!$OMP PARALLEL default(none) shared(k, psi_non_ref_coef, A_ind, A_val, x, N_det_ref, nex, N_det_non_ref)&
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@ -795,12 +795,12 @@ END_PROVIDER
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col_shortcut(at_roww) = AtA_size+1
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N_col(at_roww) = wk
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if (AtA_size+wk > size(AtA_ind,1)) then
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print *, AtA_size+wk , size(AtA_ind,1)
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stop 'too small'
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print *, AtA_size+wk , size(AtA_ind,1)
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stop 'too small'
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endif
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do i=1,wk
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AtA_ind(AtA_size+i) = A_ind_mwen(i)
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AtA_val(AtA_size+i) = A_val_mwen(i)
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AtA_ind(AtA_size+i) = A_ind_mwen(i)
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AtA_val(AtA_size+i) = A_val_mwen(i)
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enddo
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AtA_size += wk
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!$OMP END CRITICAL
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@ -822,41 +822,41 @@ END_PROVIDER
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rho_mrcc_init = 0d0
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allocate(lref(N_det_ref))
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!$OMP PARALLEL DO default(shared) schedule(static, 1) &
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!$OMP PARALLEL DO default(shared) schedule(static, 1) &
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!$OMP private(lref, hh, pp, II, myMask, myDet, ok, ind, phase)
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do hh = 1, hh_shortcut(0)
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do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
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if(active(pp)) cycle
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lref = 0
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do II=1,N_det_ref
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call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
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if(.not. ok) cycle
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call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
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if(.not. ok) cycle
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ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
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if(ind == -1) cycle
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ind = psi_non_ref_sorted_idx(ind)
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call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int)
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X(pp) += psi_ref_coef(II,s)**2
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AtB(pp) += psi_non_ref_coef(ind, s) * psi_ref_coef(II, s) * phase
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lref(II) = ind
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if(phase < 0d0) lref(II) = -ind
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do pp = hh_shortcut(hh), hh_shortcut(hh+1)-1
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if(active(pp)) cycle
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lref = 0
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do II=1,N_det_ref
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call apply_hole_local(psi_ref(1,1,II), hh_exists(1, hh), myMask, ok, N_int)
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if(.not. ok) cycle
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call apply_particle_local(myMask, pp_exists(1, pp), myDet, ok, N_int)
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if(.not. ok) cycle
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ind = searchDet(psi_non_ref_sorted(1,1,1), myDet(1,1), N_det_non_ref, N_int)
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if(ind == -1) cycle
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ind = psi_non_ref_sorted_idx(ind)
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call get_phase(myDet(1,1), psi_ref(1,1,II), phase, N_int)
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X(pp) += psi_ref_coef(II,s)**2
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AtB(pp) += psi_non_ref_coef(ind, s) * psi_ref_coef(II, s) * phase
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lref(II) = ind
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if(phase < 0d0) lref(II) = -ind
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end do
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X(pp) = AtB(pp) / X(pp)
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do II=1,N_det_ref
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if(lref(II) > 0) then
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rho_mrcc_init(lref(II),s) = psi_ref_coef(II,s) * X(pp)
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else if(lref(II) < 0) then
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rho_mrcc_init(-lref(II),s) = -psi_ref_coef(II,s) * X(pp)
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end if
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end do
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end do
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X(pp) = AtB(pp) / X(pp)
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do II=1,N_det_ref
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if(lref(II) > 0) then
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rho_mrcc_init(lref(II),s) = psi_ref_coef(II,s) * X(pp)
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else if(lref(II) < 0) then
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rho_mrcc_init(-lref(II),s) = -psi_ref_coef(II,s) * X(pp)
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end if
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end do
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end do
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end do
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!$OMP END PARALLEL DO
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x_new = x
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double precision :: factor, resold
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double precision :: factor, resold
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factor = 1.d0
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resold = huge(1.d0)
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do k=0,100000
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@ -885,7 +885,7 @@ END_PROVIDER
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if (res < resold) then
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do a_coll=1,nactive ! nex
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do a_coll=1,nactive ! nex
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a_col = active_pp_idx(a_coll)
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do j=1,N_det_non_ref
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i = A_ind(j,a_coll)
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@ -894,39 +894,151 @@ END_PROVIDER
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enddo
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res = res + (X_new(a_col) - X(a_col))*(X_new(a_col) - X(a_col))
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X(a_col) = X_new(a_col)
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end do
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factor = 1.d0
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end do
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factor = 1.d0
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else
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factor = -factor * 0.5d0
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endif
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resold = res
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if(mod(k, 5) == 0) then
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if(mod(k, 100) == 0) then
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print *, "res ", k, res
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end if
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if(res < 1d-12) exit
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if(res < 1d-9) exit
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end do
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norm = 0.d0
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do i=1,N_det_non_ref
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norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s)
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enddo
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! Norm now contains the norm of A.X
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do i=1,N_det_non_ref
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norm = norm + rho_mrcc(i,s)*rho_mrcc(i,s)
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enddo
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! Norm now contains the norm of A.X
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do i=1,N_det_ref
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norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
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enddo
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! Norm now contains the norm of Psi + A.X
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do i=1,N_det_ref
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norm = norm + psi_ref_coef(i,s)*psi_ref_coef(i,s)
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enddo
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! Norm now contains the norm of Psi + A.X
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print *, k, "res : ", res, "norm : ", sqrt(norm)
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print *, k, "res : ", res, "norm : ", sqrt(norm)
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!dIj_unique(:size(X), s) = X(:)
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!---------------
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! double precision :: e_0, overlap
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! double precision, allocatable :: u_0(:)
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! integer(bit_kind), allocatable :: keys_tmp(:,:,:)
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! allocate (u_0(N_det), keys_tmp(N_int,2,N_det) )
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! k=0
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! overlap = 0.d0
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! do i=1,N_det_ref
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! k = k+1
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! u_0(k) = psi_ref_coef(i,1)
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! keys_tmp(:,:,k) = psi_ref(:,:,i)
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! overlap += u_0(k)*psi_ref_coef(i,1)
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! enddo
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! norm = 0.d0
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! do i=1,N_det_non_ref
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! k = k+1
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! u_0(k) = psi_non_ref_coef(i,1)
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! keys_tmp(:,:,k) = psi_non_ref(:,:,i)
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! overlap += u_0(k)*psi_non_ref_coef(i,1)
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! enddo
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!
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! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
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! print *, 'Energy of |Psi_CASSD> : ', e_0 + nuclear_repulsion, overlap
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!
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! k=0
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! overlap = 0.d0
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! do i=1,N_det_ref
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! k = k+1
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! u_0(k) = psi_ref_coef(i,1)
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! keys_tmp(:,:,k) = psi_ref(:,:,i)
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! overlap += u_0(k)*psi_ref_coef(i,1)
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! enddo
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! norm = 0.d0
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! do i=1,N_det_non_ref
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! k = k+1
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! ! f is such that f.\tilde{c_i} = c_i
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! f = psi_non_ref_coef(i,1) / rho_mrcc(i,1)
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!
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! ! Avoid numerical instabilities
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! f = min(f,2.d0)
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! f = max(f,-2.d0)
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!
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! f = 1.d0
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!
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! u_0(k) = rho_mrcc(i,1)*f
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! keys_tmp(:,:,k) = psi_non_ref(:,:,i)
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! norm += u_0(k)**2
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! overlap += u_0(k)*psi_non_ref_coef(i,1)
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! enddo
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!
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! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
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! print *, 'Energy of |(1+T)Psi_0> : ', e_0 + nuclear_repulsion, overlap
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!
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! f = 1.d0/norm
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! norm = 1.d0
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! do i=1,N_det_ref
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! norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
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! enddo
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! f = dsqrt(f*norm)
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! overlap = norm
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! do i=1,N_det_non_ref
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! u_0(k) = rho_mrcc(i,1)*f
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! overlap += u_0(k)*psi_non_ref_coef(i,1)
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! enddo
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!
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! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
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! print *, 'Energy of |(1+T)Psi_0> (normalized) : ', e_0 + nuclear_repulsion, overlap
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!
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! k=0
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! overlap = 0.d0
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! do i=1,N_det_ref
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! k = k+1
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! u_0(k) = psi_ref_coef(i,1)
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! keys_tmp(:,:,k) = psi_ref(:,:,i)
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! overlap += u_0(k)*psi_ref_coef(i,1)
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! enddo
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! norm = 0.d0
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! do i=1,N_det_non_ref
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! k = k+1
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! ! f is such that f.\tilde{c_i} = c_i
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! f = psi_non_ref_coef(i,1) / rho_mrcc(i,1)
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!
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! ! Avoid numerical instabilities
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! f = min(f,2.d0)
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! f = max(f,-2.d0)
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!
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! u_0(k) = rho_mrcc(i,1)*f
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! keys_tmp(:,:,k) = psi_non_ref(:,:,i)
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! norm += u_0(k)**2
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! overlap += u_0(k)*psi_non_ref_coef(i,1)
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! enddo
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!
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! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
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! print *, 'Energy of |(1+T)Psi_0> (mu_i): ', e_0 + nuclear_repulsion, overlap
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!
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! f = 1.d0/norm
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! norm = 1.d0
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! do i=1,N_det_ref
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! norm = norm - psi_ref_coef(i,s)*psi_ref_coef(i,s)
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! enddo
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! overlap = norm
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! f = dsqrt(f*norm)
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! do i=1,N_det_non_ref
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! u_0(k) = rho_mrcc(i,1)*f
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! overlap += u_0(k)*psi_non_ref_coef(i,1)
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! enddo
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!
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! call u_0_H_u_0(e_0,u_0,N_det,keys_tmp,N_int,1,N_det)
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! print *, 'Energy of |(1+T)Psi_0> (normalized mu_i) : ', e_0 + nuclear_repulsion, overlap
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!
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! deallocate(u_0, keys_tmp)
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!
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!---------------
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norm = 0.d0
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double precision :: f
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double precision :: f
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do i=1,N_det_non_ref
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if (rho_mrcc(i,s) == 0.d0) then
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rho_mrcc(i,s) = 1.d-32
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@ -969,8 +1081,9 @@ END_PROVIDER
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! rho_mrcc now contains the product of the scaling factors and the
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! normalization constant
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dIj_unique(:size(X), s) = X(:)
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dIj_unique(:size(X), s) = X(:)
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end do
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END_PROVIDER
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@ -23,7 +23,7 @@ interface: ezfio
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type: Threshold
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doc: Threshold on the convergence of the dressed CI energy
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interface: ezfio,provider,ocaml
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default: 1.e-4
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default: 5.e-5
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[n_it_max_dressed_ci]
|
||||
type: Strictly_positive_int
|
||||
|
||||
@ -299,7 +299,7 @@ subroutine mrcc_part_dress(delta_ij_, delta_ii_,i_generator,n_selected,det_buffe
|
||||
delta_ii_(i_state,i_I) = 0.d0
|
||||
do l_sd=1,idx_alpha(0)
|
||||
k_sd = idx_alpha(l_sd)
|
||||
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
|
||||
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + 0.5d0*dIa_hla(i_state,k_sd)
|
||||
enddo
|
||||
endif
|
||||
enddo
|
||||
@ -554,7 +554,7 @@ END_PROVIDER
|
||||
do k=1,N_det_non_ref
|
||||
|
||||
call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
|
||||
call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
|
||||
! call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
|
||||
|
||||
delta_cas(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
|
||||
!print *, Hjk * get_dij(psi_ref(1,1,i), psi_non_ref(1,1,k), N_int), Hki * get_dij(psi_ref(1,1,j), psi_non_ref(1,1,k), N_int)
|
||||
@ -647,7 +647,7 @@ end function
|
||||
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_, sortRefIdx(N_det_ref)
|
||||
logical :: ok
|
||||
double precision :: phase_iI, phase_Ik, phase_Jl, phase_IJ, phase_al, diI, hIi, hJi, delta_JI, dkI(1), HkI, ci_inv(1), dia_hla(1)
|
||||
double precision :: contrib, HIIi, HJk, wall
|
||||
double precision :: contrib, contrib2, HIIi, HJk, wall
|
||||
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
|
||||
integer(bit_kind) :: det_tmp(N_int, 2), made_hole(N_int,2), made_particle(N_int,2), myActive(N_int,2)
|
||||
integer(bit_kind),allocatable :: sortRef(:,:,:)
|
||||
@ -677,7 +677,7 @@ end function
|
||||
delta_mrcepa0_ij(:,:,:) = 0d0
|
||||
|
||||
!$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii) &
|
||||
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib) &
|
||||
!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib2) &
|
||||
!$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) &
|
||||
!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas) &
|
||||
!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
|
||||
@ -720,16 +720,18 @@ end function
|
||||
!$OMP ATOMIC
|
||||
notf = notf+1
|
||||
|
||||
call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
|
||||
!contrib = delta_cas(II, J, i_state) * HJk * lambda_mrcc(i_state, det_cepa0_idx(k))
|
||||
! call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
|
||||
contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
|
||||
!$OMP ATOMIC
|
||||
delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
|
||||
|
||||
if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
|
||||
contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
|
||||
!$OMP ATOMIC
|
||||
delta_mrcepa0_ii(J,i_state) -= contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
|
||||
delta_mrcepa0_ii(J,i_state) -= contrib2
|
||||
else
|
||||
contrib = contrib * 0.5d0
|
||||
end if
|
||||
!$OMP ATOMIC
|
||||
delta_mrcepa0_ij(J, det_cepa0_idx(i), i_state) += contrib
|
||||
|
||||
end do kloop
|
||||
end do
|
||||
@ -753,7 +755,7 @@ END_PROVIDER
|
||||
integer :: p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_
|
||||
logical :: ok
|
||||
double precision :: phase_Ji, phase_Ik, phase_Ii
|
||||
double precision :: contrib, delta_IJk, HJk, HIk, HIl
|
||||
double precision :: contrib, contrib2, delta_IJk, HJk, HIk, HIl
|
||||
integer, dimension(0:2,2,2) :: exc_Ik, exc_Ji, exc_Ii
|
||||
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2)
|
||||
integer, allocatable :: idx_sorted_bit(:)
|
||||
@ -778,7 +780,7 @@ END_PROVIDER
|
||||
!$OMP PARALLEL DO default(none) schedule(dynamic,10) shared(delta_sub_ij, delta_sub_ii) &
|
||||
!$OMP private(i, J, k, degree, degree2, l, deg, ni) &
|
||||
!$OMP private(p1,p2,h1,h2,s1,s2, p1_,p2_,h1_,h2_,s1_,s2_) &
|
||||
!$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) &
|
||||
!$OMP private(ok, phase_Ji, phase_Ik, phase_Ii, contrib2, contrib, delta_IJk, HJk, HIk, HIl, exc_Ik, exc_Ji, exc_Ii) &
|
||||
!$OMP private(det_tmp, det_tmp2, II, blok) &
|
||||
!$OMP shared(idx_sorted_bit, N_det_non_ref, N_det_ref, N_int, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef) &
|
||||
!$OMP shared(i_state,lambda_mrcc, hf_bitmask, active_sorb)
|
||||
@ -827,13 +829,16 @@ END_PROVIDER
|
||||
delta_IJk = HJk * HIk * lambda_mrcc(i_state, k)
|
||||
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
|
||||
if(ok) cycle
|
||||
contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)
|
||||
contrib = delta_IJk * HIl * lambda_mrcc(i_state,l)
|
||||
if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
|
||||
contrib2 = contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
|
||||
!$OMP ATOMIC
|
||||
delta_sub_ii(II,i_state) -= contrib2
|
||||
else
|
||||
contrib = contrib * 0.5d0
|
||||
endif
|
||||
!$OMP ATOMIC
|
||||
delta_sub_ij(II, i, i_state) += contrib
|
||||
if(dabs(psi_ref_coef(II,i_state)).ge.5.d-5) then
|
||||
!$OMP ATOMIC
|
||||
delta_sub_ii(II,i_state) -= contrib / psi_ref_coef(II, i_state) * psi_non_ref_coef(l,i_state)
|
||||
endif
|
||||
end do
|
||||
end do
|
||||
end do
|
||||
|
||||
Loading…
Reference in New Issue
Block a user