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https://github.com/LCPQ/quantum_package
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Fixed MRCC
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parent
bfdda0b08a
commit
1977e5b3c8
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@ -5,10 +5,10 @@ use bitmasks
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states, N_det_non_ref) ]
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&BEGIN_PROVIDER [ integer, lambda_mrcc_pt2, (0:psi_det_size) ]
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&BEGIN_PROVIDER [ integer, lambda_mrcc_kept, (0:psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, lambda_pert, (N_states, N_det_non_ref) ]
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implicit none
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BEGIN_DOC
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! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
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@ -16,7 +16,7 @@ END_PROVIDER
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integer :: i,k
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double precision :: ihpsi_current(N_states)
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integer :: i_pert_count
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double precision :: hii, E2(N_states), E2var(N_states)
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double precision :: hii, lambda_pert
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integer :: N_lambda_mrcc_pt2, N_lambda_mrcc_pt3
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i_pert_count = 0
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@ -26,8 +26,6 @@ END_PROVIDER
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lambda_mrcc_pt2(0) = 0
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lambda_mrcc_kept(0) = 0
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E2 = 0.d0
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E2var = 0.d0
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do i=1,N_det_non_ref
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call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
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size(psi_ref_coef,1), N_states,ihpsi_current)
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@ -36,51 +34,24 @@ END_PROVIDER
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if (ihpsi_current(k) == 0.d0) then
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ihpsi_current(k) = 1.d-32
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endif
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lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
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lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
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E2(k) += ihpsi_current(k)*ihpsi_current(k) / (psi_ref_energy_diagonalized(k)-hii)
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E2var(k) += ihpsi_current(k) * psi_non_ref_coef(i,k)
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enddo
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enddo
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do i=1,N_det_non_ref
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call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
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size(psi_ref_coef,1), N_states,ihpsi_current)
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call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
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do k=1,N_states
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if (ihpsi_current(k) == 0.d0) then
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ihpsi_current(k) = 1.d-32
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endif
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lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
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lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii) * E2var(k)/E2(k)
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! lambda_mrcc(k,i) = min(-1.d-32,psi_non_ref_coef(i,k)/ihpsi_current(k) )
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! if ( lambda_pert / lambda_mrcc(k,i) < 0.5d0) then
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! print *, ' xxx ', dabs(lambda_pert - lambda_mrcc(k,i)) * ihpsi_current(k)
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! if ( dabs( (lambda_pert - lambda_mrcc(k,i)) * ihpsi_current(k) ) > 1.d-3) then
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! print *, 'lambda mrcc', lambda_mrcc(k,i)
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! print *, 'lambda pert', lambda_pert
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! print *, 'coef: ', psi_non_ref_coef(i,k)
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! call debug_det(psi_non_ref(1,1,i), N_int)
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! call i_H_j(psi_ref(1,1,1),psi_non_ref(1,1,i),N_int,hii)
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! print *, hii
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! call i_H_j(psi_ref(1,1,2),psi_non_ref(1,1,i),N_int,hii)
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! print *, hii
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! print *, '---'
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! lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
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lambda_mrcc(k,i) = min(-1.d-32,psi_non_ref_coef(i,k)/ihpsi_current(k) )
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lambda_pert = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
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if (lambda_pert / lambda_mrcc(k,i) < 0.5d0) then
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! Ignore lamdba
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! i_pert_count += 1
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! lambda_mrcc(k,i) = 0.d0
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! lambda_mrcc(k,i) = lambda_pert * E2var(k)/E2(k)
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! if (lambda_mrcc_pt2(N_lambda_mrcc_pt2) /= i) then
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! N_lambda_mrcc_pt2 += 1
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! lambda_mrcc_pt2(N_lambda_mrcc_pt2) = i
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! endif
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! else
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! ! Keep lamdba
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! if (lambda_mrcc_kept(N_lambda_mrcc_pt3) /= i) then
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! N_lambda_mrcc_pt3 += 1
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! lambda_mrcc_kept(N_lambda_mrcc_pt3) = i
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! endif
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! endif
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i_pert_count += 1
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lambda_mrcc(k,i) = 0.d0
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if (lambda_mrcc_pt2(N_lambda_mrcc_pt2) /= i) then
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N_lambda_mrcc_pt2 += 1
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lambda_mrcc_pt2(N_lambda_mrcc_pt2) = i
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endif
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else
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! Keep lamdba
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if (lambda_mrcc_kept(N_lambda_mrcc_pt3) /= i) then
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N_lambda_mrcc_pt3 += 1
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lambda_mrcc_kept(N_lambda_mrcc_pt3) = i
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endif
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endif
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enddo
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enddo
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lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2
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@ -92,6 +63,65 @@ END_PROVIDER
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END_PROVIDER
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! BEGIN_PROVIDER [ double precision, lambda_mrcc, (N_states, N_det_non_ref) ]
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!&BEGIN_PROVIDER [ integer, lambda_mrcc_pt2, (0:psi_det_size) ]
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!&BEGIN_PROVIDER [ integer, lambda_mrcc_kept, (0:psi_det_size) ]
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!&BEGIN_PROVIDER [ double precision, lambda_pert, (N_states, N_det_non_ref) ]
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! implicit none
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! BEGIN_DOC
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! ! cm/<Psi_0|H|D_m> or perturbative 1/Delta_E(m)
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! END_DOC
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! integer :: i,k
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! double precision :: ihpsi_current(N_states)
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! integer :: i_pert_count
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! double precision :: hii, E2(N_states), E2var(N_states)
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! integer :: N_lambda_mrcc_pt2, N_lambda_mrcc_pt3
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!
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! i_pert_count = 0
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! lambda_mrcc = 0.d0
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! N_lambda_mrcc_pt2 = 0
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! N_lambda_mrcc_pt3 = 0
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! lambda_mrcc_pt2(0) = 0
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! lambda_mrcc_kept(0) = 0
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!
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! E2 = 0.d0
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! E2var = 0.d0
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! do i=1,N_det_non_ref
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! call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
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! size(psi_ref_coef,1), N_states,ihpsi_current)
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! call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
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! do k=1,N_states
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! if (ihpsi_current(k) == 0.d0) then
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! ihpsi_current(k) = 1.d-32
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! endif
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! lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
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! lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii)
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! E2(k) += ihpsi_current(k)*ihpsi_current(k) / (psi_ref_energy_diagonalized(k)-hii)
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! E2var(k) += ihpsi_current(k) * psi_non_ref_coef(i,k)
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! enddo
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! enddo
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!
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! do i=1,N_det_non_ref
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! call i_h_psi(psi_non_ref(1,1,i), psi_ref, psi_ref_coef, N_int, N_det_ref,&
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! size(psi_ref_coef,1), N_states,ihpsi_current)
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! call i_H_j(psi_non_ref(1,1,i),psi_non_ref(1,1,i),N_int,hii)
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! do k=1,N_states
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! if (ihpsi_current(k) == 0.d0) then
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! ihpsi_current(k) = 1.d-32
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! endif
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! lambda_mrcc(k,i) = psi_non_ref_coef(i,k)/ihpsi_current(k)
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! lambda_pert(k,i) = 1.d0 / (psi_ref_energy_diagonalized(k)-hii) * E2var(k)/E2(k)
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! enddo
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! enddo
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! lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2
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! lambda_mrcc_kept(0) = N_lambda_mrcc_pt3
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! print*,'N_det_non_ref = ',N_det_non_ref
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! print*,'psi_coef_ref_ratio = ',psi_ref_coef(2,1)/psi_ref_coef(1,1)
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! print*,'lambda max = ',maxval(dabs(lambda_mrcc))
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print*,'Number of ignored determinants = ',i_pert_count
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, hij_mrcc, (N_det_non_ref,N_det_ref) ]
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@ -814,8 +844,8 @@ END_PROVIDER
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f = psi_non_ref_coef(i,s) / rho_mrcc(i,s)
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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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f = min(f,2.d0)
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f = max(f,-2.d0)
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endif
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norm = norm + f*f *rho_mrcc(i,s)*rho_mrcc(i,s)
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@ -869,45 +899,64 @@ BEGIN_PROVIDER [ double precision, dij, (N_det_ref, N_det_non_ref, N_states) ]
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dij(j, i, s) = get_dij_index(j, i, s, N_int)
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end do
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end do
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end do
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print *, "done computing amplitudes"
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END_PROVIDER
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! end do
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! print *, "done computing amplitudes"
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!END_PROVIDER
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double precision function f_fit(x)
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implicit none
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double precision :: x
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f_fit = 0.d0
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return
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if (x < 0.d0) then
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f_fit = 0.d0
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else if (x < 1.d0) then
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f_fit = 1.d0/0.367879441171442 * ( x**2 * exp(-x**2))
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else
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f_fit = 1.d0
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endif
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end
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!double precision function f_fit(x)
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! implicit none
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! double precision :: x
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! f_fit = 0.d0
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! return
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! if (x < 0.d0) then
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! f_fit = 0.d0
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! else if (x < 1.d0) then
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! f_fit = 1.d0/0.367879441171442 * ( x**2 * exp(-x**2))
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! else
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! f_fit = 1.d0
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! endif
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!end
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!
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!double precision function get_dij_index(II, i, s, Nint)
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! integer, intent(in) :: II, i, s, Nint
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! double precision, external :: get_dij
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! double precision :: HIi, phase, c, a, b, d
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!
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! call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
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! call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
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!
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! a = lambda_pert(s,i)
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! b = lambda_mrcc(s,i)
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! c = f_fit(a/b)
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!
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! d = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase* rho_mrcc(i,s)
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!
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! c = f_fit(a*HIi/d)
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!
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! get_dij_index = HIi * a * c + (1.d0 - c) * d
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! get_dij_index = d
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! return
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!
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! if(lambda_type == 0) then
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! call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
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! get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
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! get_dij_index = get_dij_index * rho_mrcc(i,s)
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! else if(lambda_type == 1) then
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! call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
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! get_dij_index = HIi * lambda_mrcc(s, i)
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! else if(lambda_type == 2) then
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! call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
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! get_dij_index = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase
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! get_dij_index = get_dij_index * rho_mrcc(i,s)
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! end if
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!end function
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double precision function get_dij_index(II, i, s, Nint)
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integer, intent(in) :: II, i, s, Nint
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double precision, external :: get_dij
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double precision :: HIi, phase, c, a, b, d
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call i_h_j(psi_ref(1,1,II), psi_non_ref(1,1,i), Nint, HIi)
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call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
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a = lambda_pert(s,i)
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! b = lambda_mrcc(s,i)
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! c = f_fit(a/b)
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d = get_dij(psi_ref(1,1,II), psi_non_ref(1,1,i), s, Nint) * phase* rho_mrcc(i,s)
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c = f_fit(a*HIi/d)
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! get_dij_index = HIi * a * c + (1.d0 - c) * d
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get_dij_index = d
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return
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double precision :: HIi, phase
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if(lambda_type == 0) then
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call get_phase(psi_ref(1,1,II), psi_non_ref(1,1,i), phase, N_int)
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