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https://github.com/LCPQ/quantum_package
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MRCC_selected
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@ -1,5 +1,44 @@
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use bitmasks
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! BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ]
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!&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ]
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!&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ]
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!&BEGIN_PROVIDER [ integer, N_det_ref ]
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! implicit none
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! BEGIN_DOC
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! ! Reference wave function, defined as determinants with amplitudes > 0.05
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! ! idx_ref gives the indice of the ref determinant in psi_det.
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! END_DOC
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! integer :: i, k, l
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! logical :: good
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! double precision, parameter :: threshold=0.01d0
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! double precision :: t(N_states)
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! N_det_ref = 0
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! do l = 1, N_states
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! t(l) = threshold * abs_psi_coef_max(l)
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! enddo
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! do i=1,N_det
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! good = .False.
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! do l=1, N_states
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! psi_ref_coef(i,l) = 0.d0
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! good = good.or.(dabs(psi_coef(i,l)) > t(l))
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! enddo
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! if (good) then
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! N_det_ref = N_det_ref+1
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! do k=1,N_int
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! psi_ref(k,1,N_det_ref) = psi_det(k,1,i)
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! psi_ref(k,2,N_det_ref) = psi_det(k,2,i)
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! enddo
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! idx_ref(N_det_ref) = i
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! do k=1,N_states
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! psi_ref_coef(N_det_ref,k) = psi_coef(i,k)
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! enddo
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! endif
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! enddo
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! call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference')
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!
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!END_PROVIDER
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BEGIN_PROVIDER [ integer(bit_kind), psi_ref, (N_int,2,psi_det_size) ]
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&BEGIN_PROVIDER [ double precision, psi_ref_coef, (psi_det_size,n_states) ]
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&BEGIN_PROVIDER [ integer, idx_ref, (psi_det_size) ]
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@ -10,30 +49,16 @@ use bitmasks
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! idx_ref gives the indice of the ref determinant in psi_det.
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END_DOC
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integer :: i, k, l
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logical :: good
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double precision, parameter :: threshold=0.05d0
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double precision :: t(N_states)
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N_det_ref = 0
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do l = 1, N_states
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t(l) = threshold * abs_psi_coef_max(l)
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double precision, parameter :: threshold=0.01d0
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call find_reference(threshold, N_det_ref, idx_ref)
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do l=1,N_states
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do i=1,N_det_ref
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psi_ref_coef(i,l) = psi_coef(idx_ref(i), l)
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enddo
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do i=1,N_det
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good = .False.
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do l=1, N_states
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psi_ref_coef(i,l) = 0.d0
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good = good.or.(dabs(psi_coef(i,l)) > t(l))
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enddo
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if (good) then
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N_det_ref = N_det_ref+1
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do k=1,N_int
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psi_ref(k,1,N_det_ref) = psi_det(k,1,i)
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psi_ref(k,2,N_det_ref) = psi_det(k,2,i)
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enddo
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idx_ref(N_det_ref) = i
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do k=1,N_states
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psi_ref_coef(N_det_ref,k) = psi_coef(i,k)
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enddo
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endif
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do i=1,N_det_ref
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psi_ref(:,:,i) = psi_det(:,:,idx_ref(i))
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enddo
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call write_int(output_determinants,N_det_ref, 'Number of determinants in the reference')
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@ -534,63 +534,9 @@ END_PROVIDER
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END_PROVIDER
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! BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
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! use bitmasks
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! implicit none
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! integer :: i,j,k
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! double precision :: Hjk, Hki, Hij, pre(N_det_ref), wall
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! integer :: i_state, degree, npre, ipre(N_det_ref), npres(N_det_ref)
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!
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! ! provide lambda_mrcc
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! npres = 0
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! delta_cas = 0d0
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! call wall_time(wall)
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! print *, "dcas ", wall
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! do i_state = 1, N_states
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! !!$OMP PARALLEL DO default(none) schedule(dynamic) private(pre,npre,ipre,j,k,Hjk,Hki,degree) shared(npres,lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,N_det_ref)
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! do k=1,N_det_non_ref
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! if(lambda_mrcc(i_state, k) == 0d0) cycle
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! npre = 0
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! do i=1,N_det_ref
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! call i_h_j(psi_non_ref(1,1,k),psi_ref(1,1,i), N_int,Hki)
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! if(Hki /= 0d0) then
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! !!$OMP ATOMIC
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! npres(i) += 1
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! npre += 1
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! ipre(npre) = i
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! pre(npre) = Hki
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! end if
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! end do
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!
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!
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! do i=1,npre
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! do j=1,i
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! !!$OMP ATOMIC
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! delta_cas(ipre(i),ipre(j),i_state) += pre(i) * pre(j) * lambda_mrcc(i_state, k)
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! end do
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! end do
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! end do
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! !!$OMP END PARALLEL DO
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! npre=0
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! do i=1,N_det_ref
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! npre += npres(i)
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! end do
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! !stop
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! do i=1,N_det_ref
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! do j=1,i
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! delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
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! end do
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! end do
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! end do
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!
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! call wall_time(wall)
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! print *, "dcas", wall
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! ! stop
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! END_PROVIDER
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BEGIN_PROVIDER [ double precision, delta_cas, (N_det_ref, N_det_ref, N_states) ]
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&BEGIN_PROVIDER [ double precision, delta_cas_s2, (N_det_ref, N_det_ref, N_states) ]
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BEGIN_PROVIDER [ double precision, delta_ref, (N_det_ref, N_det_ref, N_states) ]
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&BEGIN_PROVIDER [ double precision, delta_ref_s2, (N_det_ref, N_det_ref, N_states) ]
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use bitmasks
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implicit none
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integer :: i,j,k
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@ -600,22 +546,22 @@ END_PROVIDER
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provide lambda_mrcc dIj
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do i_state = 1, N_states
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!$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Sjk,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_cas,delta_cas_s2,N_det_ref,dij)
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!$OMP PARALLEL DO default(none) schedule(dynamic) private(j,k,Sjk,Hjk,Hki,degree) shared(lambda_mrcc,i_state, N_det_non_ref,psi_ref, psi_non_ref,N_int,delta_ref,delta_ref_s2,N_det_ref,dij)
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do i=1,N_det_ref
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do j=1,i
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call get_excitation_degree(psi_ref(1,1,i), psi_ref(1,1,j), degree, N_int)
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delta_cas(i,j,i_state) = 0d0
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delta_cas_s2(i,j,i_state) = 0d0
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delta_ref(i,j,i_state) = 0d0
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delta_ref_s2(i,j,i_state) = 0d0
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do k=1,N_det_non_ref
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call i_h_j(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Hjk)
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call get_s2(psi_ref(1,1,j), psi_non_ref(1,1,k),N_int,Sjk)
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delta_cas(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
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delta_cas_s2(i,j,i_state) += Sjk * dij(i, k, i_state) ! * Ski * lambda_mrcc(i_state, k)
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delta_ref(i,j,i_state) += Hjk * dij(i, k, i_state) ! * Hki * lambda_mrcc(i_state, k)
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delta_ref_s2(i,j,i_state) += Sjk * dij(i, k, i_state) ! * Ski * lambda_mrcc(i_state, k)
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end do
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delta_cas(j,i,i_state) = delta_cas(i,j,i_state)
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delta_cas_s2(j,i,i_state) = delta_cas_s2(i,j,i_state)
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delta_ref(j,i,i_state) = delta_ref(i,j,i_state)
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delta_ref_s2(j,i,i_state) = delta_ref_s2(i,j,i_state)
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end do
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end do
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!$OMP END PARALLEL DO
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@ -739,7 +685,7 @@ end function
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!$OMP PARALLEL DO default(none) schedule(dynamic) shared(delta_mrcepa0_ij, delta_mrcepa0_ii, delta_mrcepa0_ij_s2, delta_mrcepa0_ii_s2) &
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!$OMP private(m,i,II,J,k,degree,myActive,made_hole,made_particle,hjk,contrib,contrib2,contrib_s2,contrib2_s2) &
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!$OMP shared(active_sorb, psi_non_ref, psi_non_ref_coef, psi_ref, psi_ref_coef, cepa0_shortcut, det_cepa0_active) &
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!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_cas, delta_cas_s2) &
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!$OMP shared(N_det_ref, N_det_non_ref,N_int,det_cepa0_idx,lambda_mrcc,det_ref_active, delta_ref, delta_ref_s2) &
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!$OMP shared(notf,i_state, sortRef, sortRefIdx, dij)
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do blok=1,cepa0_shortcut(0)
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do i=cepa0_shortcut(blok), cepa0_shortcut(blok+1)-1
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@ -781,8 +727,8 @@ end function
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notf = notf+1
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! call i_h_j(psi_non_ref(1,1,det_cepa0_idx(k)),psi_ref(1,1,J),N_int,HJk)
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contrib = delta_cas(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
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contrib_s2 = delta_cas_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
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contrib = delta_ref(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
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contrib_s2 = delta_ref_s2(II, J, i_state) * dij(J, det_cepa0_idx(k), i_state)
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if(dabs(psi_ref_coef(J,i_state)).ge.1.d-3) then
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contrib2 = contrib / psi_ref_coef(J, i_state) * psi_non_ref_coef(det_cepa0_idx(i),i_state)
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@ -828,7 +774,7 @@ END_PROVIDER
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integer :: II, blok
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provide delta_cas lambda_mrcc
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provide delta_ref lambda_mrcc
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allocate(idx_sorted_bit(N_det))
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idx_sorted_bit(:) = -1
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do i=1,N_det_non_ref
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@ -8,7 +8,6 @@ program mrsc2sub
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read_wf = .True.
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SOFT_TOUCH read_wf
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call print_cas_coefs
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call set_generators_bitmasks_as_holes_and_particles
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call run(N_states,energy)
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if(do_pt2_end)then
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@ -60,16 +60,17 @@ subroutine run(N_st,energy)
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end
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subroutine print_cas_coefs
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subroutine print_ref_coefs
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implicit none
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integer :: i,j
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print *, 'CAS'
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print *, '==='
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do i=1,N_det_cas
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print *, (psi_cas_coef(i,j), j=1,N_states)
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call debug_det(psi_cas(1,1,i),N_int)
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print *, 'Reference'
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print *, '========='
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do i=1,N_det_ref
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print *, (psi_ref_coef(i,j), j=1,N_states)
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call debug_det(psi_ref(1,1,i),N_int)
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enddo
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print *, ''
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call write_double(6,ci_energy(1),"Initial CI energy")
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end
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@ -202,7 +203,7 @@ subroutine run_pt2(N_st,energy)
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print*,'Last iteration only to compute the PT2'
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N_det_generators = N_det_cas
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N_det_generators = N_det_ref
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N_det_selectors = N_det_non_ref
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do i=1,N_det_generators
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@ -37,15 +37,15 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
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! n : number of determinants
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!
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! H_jj : array of <j|H|j>
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!
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END_DOC
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integer, intent(in) :: N_st,n,Nint, sze_8
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double precision, intent(out) :: v_0(sze_8,N_st)
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double precision, intent(in) :: u_0(sze_8,N_st)
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double precision, intent(in) :: H_jj(n)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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double precision :: hij
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double precision, allocatable :: vt(:,:)
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double precision, allocatable :: ut(:,:)
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double precision :: hij,s2
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double precision, allocatable :: vt(:,:), ut(:,:), st(:,:)
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integer :: i,j,k,l, jj,ii
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integer :: i0, j0
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@ -57,7 +57,10 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
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integer :: N_st_8
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integer, external :: align_double
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut
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integer :: blockb, blockb2, istep
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double precision :: ave_workload, workload, target_workload_inv
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st
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N_st_8 = align_double(N_st)
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@ -67,33 +70,68 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
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PROVIDE ref_bitmask_energy
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allocate (shortcut(0:n+1,2), sort_idx(n,2), sorted(Nint,n,2), version(Nint,n,2))
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allocate(ut(N_st_8,n))
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allocate( ut(N_st_8,n))
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v_0 = 0.d0
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do i=1,n
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do istate=1,N_st
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ut(istate,i) = u_0(i,istate)
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enddo
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enddo
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call sort_dets_ab_v(keys_tmp, sorted(1,1,1), sort_idx(1,1), shortcut(0,1), version(1,1,1), n, Nint)
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call sort_dets_ba_v(keys_tmp, sorted(1,1,2), sort_idx(1,2), shortcut(0,2), version(1,1,2), n, Nint)
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP PRIVATE(i,hij,j,k,jj,vt,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
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!$OMP SHARED(n,H_jj,keys_tmp,ut,Nint,v_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
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allocate(vt(N_st_8,n))
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!$OMP PRIVATE(i,hij,s2,j,k,jj,vt,st,ii,sh,sh2,ni,exa,ext,org_i,org_j,endi,sorted_i,istate)&
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!$OMP SHARED(n,keys_tmp,ut,Nint,u_0,v_0,sorted,shortcut,sort_idx,version,N_st,N_st_8)
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allocate(vt(N_st_8,n),st(N_st_8,n))
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Vt = 0.d0
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St = 0.d0
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!$OMP DO
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do i=1,n
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do istate=1,N_st
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ut(istate,i) = u_0(sort_idx(i,2),istate)
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enddo
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(dynamic)
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do sh=1,shortcut(0,2)
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do i=shortcut(sh,2),shortcut(sh+1,2)-1
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org_i = sort_idx(i,2)
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do j=shortcut(sh,2),shortcut(sh+1,2)-1
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org_j = sort_idx(j,2)
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ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
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if (ext > 4) cycle
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do ni=2,Nint
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ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
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if (ext > 4) exit
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end do
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if(ext == 4) then
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call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
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call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
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do istate=1,n_st
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vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
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st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
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enddo
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end if
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end do
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end do
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enddo
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!$OMP END DO
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!$OMP DO
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do i=1,n
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do istate=1,N_st
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ut(istate,i) = u_0(sort_idx(i,1),istate)
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enddo
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enddo
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!$OMP END DO
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!$OMP DO SCHEDULE(dynamic)
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do sh=1,shortcut(0,1)
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do sh2=1,shortcut(0,1)
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exa = popcnt(xor(version(1,sh,1), version(1,sh2,1)))
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if(exa > 2) then
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cycle
|
||||
end if
|
||||
do ni=2,Nint
|
||||
if (sh==sh2) cycle
|
||||
|
||||
exa = 0
|
||||
do ni=1,Nint
|
||||
exa = exa + popcnt(xor(version(ni,sh,1), version(ni,sh2,1)))
|
||||
end do
|
||||
if(exa > 2) then
|
||||
@ -106,69 +144,119 @@ subroutine H_u_0_nstates(v_0,u_0,H_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
sorted_i(ni) = sorted(ni,i,1)
|
||||
enddo
|
||||
|
||||
jloop: do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
|
||||
org_j = sort_idx(j,1)
|
||||
do j=shortcut(sh2,1),shortcut(sh2+1,1)-1
|
||||
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
|
||||
if(ext > 4) then
|
||||
cycle jloop
|
||||
endif
|
||||
if (ext > 4) cycle
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
if(ext > 4) then
|
||||
cycle jloop
|
||||
endif
|
||||
if (ext > 4) exit
|
||||
end do
|
||||
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
|
||||
do istate=1,N_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
|
||||
if(ext <= 4) then
|
||||
org_j = sort_idx(j,1)
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
if (hij /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
|
||||
enddo
|
||||
enddo jloop
|
||||
endif
|
||||
if (ext /= 2) then
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
if (s2 /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP DO SCHEDULE(dynamic)
|
||||
do sh=1,shortcut(0,2)
|
||||
do i=shortcut(sh,2),shortcut(sh+1,2)-1
|
||||
org_i = sort_idx(i,2)
|
||||
do j=shortcut(sh,2),shortcut(sh+1,2)-1
|
||||
org_j = sort_idx(j,2)
|
||||
ext = popcnt(xor(sorted(1,i,2), sorted(1,j,2)))
|
||||
enddo
|
||||
enddo
|
||||
|
||||
exa = 0
|
||||
|
||||
do i=shortcut(sh,1),shortcut(sh+1,1)-1
|
||||
org_i = sort_idx(i,1)
|
||||
do ni=1,Nint
|
||||
sorted_i(ni) = sorted(ni,i,1)
|
||||
enddo
|
||||
|
||||
do j=shortcut(sh,1),i-1
|
||||
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
|
||||
if (ext > 4) cycle
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted(ni,i,2), sorted(ni,j,2)))
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
if (ext > 4) exit
|
||||
end do
|
||||
if(ext /= 4) then
|
||||
cycle
|
||||
if(ext <= 4) then
|
||||
org_j = sort_idx(j,1)
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
if (hij /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
call i_H_j(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),Nint,hij)
|
||||
do istate=1,N_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,org_j)
|
||||
if (ext /= 2) then
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
if (s2 /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
|
||||
enddo
|
||||
end do
|
||||
end do
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
!$OMP END DO NOWAIT
|
||||
|
||||
!$OMP CRITICAL
|
||||
do j=i+1,shortcut(sh+1,1)-1
|
||||
if (i==j) cycle
|
||||
ext = exa + popcnt(xor(sorted_i(1), sorted(1,j,1)))
|
||||
if (ext > 4) cycle
|
||||
do ni=2,Nint
|
||||
ext = ext + popcnt(xor(sorted_i(ni), sorted(ni,j,1)))
|
||||
if (ext > 4) exit
|
||||
end do
|
||||
if(ext <= 4) then
|
||||
org_j = sort_idx(j,1)
|
||||
call i_h_j (keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,hij)
|
||||
if (hij /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
vt (istate,org_i) = vt (istate,org_i) + hij*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
if (ext /= 2) then
|
||||
call get_s2(keys_tmp(1,1,org_j),keys_tmp(1,1,org_i),nint,s2)
|
||||
if (s2 /= 0.d0) then
|
||||
do istate=1,n_st
|
||||
st (istate,org_i) = st (istate,org_i) + s2*ut(istate,j)
|
||||
enddo
|
||||
endif
|
||||
endif
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END DO
|
||||
|
||||
!$OMP CRITICAL (u0Hu0)
|
||||
do istate=1,N_st
|
||||
do i=n,1,-1
|
||||
do i=1,n
|
||||
v_0(i,istate) = v_0(i,istate) + vt(istate,i)
|
||||
enddo
|
||||
enddo
|
||||
!$OMP END CRITICAL
|
||||
!$OMP END CRITICAL (u0Hu0)
|
||||
|
||||
deallocate(vt)
|
||||
deallocate(vt,st)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
do istate=1,N_st
|
||||
do i=1,n
|
||||
v_0(i,istate) += H_jj(i) * u_0(i,istate)
|
||||
v_0(i,istate) = v_0(i,istate) + H_jj(i) * u_0(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
deallocate (shortcut, sort_idx, sorted, version, ut)
|
||||
end
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ double precision, psi_energy, (N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
||||
@ -19,6 +19,15 @@ subroutine build_fock_tmp(fock_diag_tmp,det_ref,Nint)
|
||||
fock_diag_tmp = 0.d0
|
||||
E0 = 0.d0
|
||||
|
||||
if (Ne(1) /= elec_alpha_num) then
|
||||
print *, 'Error in build_fock_tmp (alpha)', Ne(1), Ne(2)
|
||||
stop -1
|
||||
endif
|
||||
if (Ne(2) /= elec_beta_num) then
|
||||
print *, 'Error in build_fock_tmp (beta)', Ne(1), Ne(2)
|
||||
stop -1
|
||||
endif
|
||||
|
||||
! Occupied MOs
|
||||
do ii=1,elec_alpha_num
|
||||
i = occ(ii,1)
|
||||
|
||||
Loading…
Reference in New Issue
Block a user