mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 04:43:50 +01:00
Merge branch 'master' of github.com:scemama/quantum_package
This commit is contained in:
commit
98191ae1ea
@ -57,7 +57,6 @@ subroutine run_selection_slave(thread,iproc,energy)
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endif
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endif
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if(done .or. ctask == size(task_id)) then
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if(done .or. ctask == size(task_id)) then
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ASSERT (buf%N /= 0)
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do i=1, ctask
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do i=1, ctask
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call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
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call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id(i))
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end do
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end do
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@ -39,7 +39,8 @@ subroutine run
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call dsort(norm_sort(1),iorder(1),nab)
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call dsort(norm_sort(1),iorder(1),nab)
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PROVIDE psi_bilinear_matrix_values nuclear_repulsion
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PROVIDE psi_bilinear_matrix_values psi_bilinear_matrix_rows psi_bilinear_matrix_columns
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PROVIDE nuclear_repulsion
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print *, ''
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print *, ''
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do j=0,nab
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do j=0,nab
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i = iorder(j)
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i = iorder(j)
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@ -47,7 +48,9 @@ subroutine run
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!$OMP PARALLEL DO PRIVATE(k)
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!$OMP PARALLEL DO PRIVATE(k)
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do k=1,n_det
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do k=1,n_det
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if (psi_bilinear_matrix_columns(k) == -i) then
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if (psi_bilinear_matrix_columns(k) == -i) then
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psi_bilinear_matrix_values(k,1:N_states) = 0.d0
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do l=1,N_states
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psi_bilinear_matrix_values(k,l) = 0.d0
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enddo
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endif
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endif
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enddo
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enddo
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!$OMP END PARALLEL DO
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!$OMP END PARALLEL DO
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@ -55,7 +58,9 @@ subroutine run
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!$OMP PARALLEL DO PRIVATE(k)
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!$OMP PARALLEL DO PRIVATE(k)
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do k=1,n_det
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do k=1,n_det
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if (psi_bilinear_matrix_rows(k) == i) then
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if (psi_bilinear_matrix_rows(k) == i) then
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psi_bilinear_matrix_values(k,1:N_states) = 0.d0
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do l=1,N_states
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psi_bilinear_matrix_values(k,l) = 0.d0
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enddo
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endif
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endif
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enddo
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enddo
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!$OMP END PARALLEL DO
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!$OMP END PARALLEL DO
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@ -64,9 +69,11 @@ subroutine run
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cycle
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cycle
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endif
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endif
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u_0 = psi_bilinear_matrix_values(1:N_det,1:N_states)
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u_0(1:N_det,1:N_states) = psi_bilinear_matrix_values(1:N_det,1:N_states)
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v_t = 0.d0
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v_0(1:N_det,1:N_states) = 0.d0
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s_t = 0.d0
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u_t(1:N_states,1:N_det) = 0.d0
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v_t(1:N_states,1:N_det) = 0.d0
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s_t(1:N_states,1:N_det) = 0.d0
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call dtranspose( &
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call dtranspose( &
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u_0, &
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u_0, &
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size(u_0, 1), &
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size(u_0, 1), &
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@ -85,8 +92,8 @@ subroutine run
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double precision, external :: u_dot_u, u_dot_v
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double precision, external :: u_dot_u, u_dot_v
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do i=1,N_states
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do i=1,N_states
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e_0(i) = u_dot_v(v_0(1,i),u_0(1,i),N_det)/u_dot_u(u_0(1,i),N_det)
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e_0(i) = u_dot_v(u_0(1,i),v_0(1,i),N_det)/u_dot_u(u_0(1,i),N_det)
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print *, 'E = ', e_0(i)
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print *, 'E = ', e_0(i) + nuclear_repulsion
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enddo
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enddo
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m = 0
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m = 0
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@ -42,18 +42,18 @@ subroutine mrsc2_dressing_slave(thread,iproc)
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integer, allocatable :: hp(:,:)
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integer, allocatable :: hp(:,:)
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integer :: i_state, i, i_I, J, k, k2, k1, kk, ll, degree, degree2, m, l, deg, ni, m2
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integer :: i_state, i, i_I, J, k, k2, k1, kk, ll, m, l, deg, ni, m2
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integer :: n(2)
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integer :: n(2)
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integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, kn
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integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, kn
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logical :: ok
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logical :: ok
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double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al
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double precision :: phase_ia, phase_Ik, phase_Jl, phase_Ji, phase_la, phase_ka, phase_tmp
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double precision :: Hka, Hla, Ska, Sla, tmp
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double precision :: diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv(N_states), cj_inv(N_states)
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double precision :: diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv(N_states), cj_inv(N_states)
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double precision :: contrib, contrib_s2, wall, iwall
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double precision :: contrib, contrib_s2, wall, iwall
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double precision, allocatable :: dleat(:,:,:), dleat_s2(:,:,:)
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integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ, exc
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integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
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integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
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integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
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integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
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integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
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logical, external :: is_in_wavefunction, isInCassd, detEq
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logical, external :: is_in_wavefunction
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integer,allocatable :: komon(:)
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integer,allocatable :: komon(:)
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logical :: komoned
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logical :: komoned
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!double precision, external :: get_dij
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!double precision, external :: get_dij
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@ -63,8 +63,8 @@ subroutine mrsc2_dressing_slave(thread,iproc)
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call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
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call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
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allocate (dleat(N_states, N_det_non_ref, 2), delta(N_states,0:N_det_non_ref, 2))
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allocate (delta(N_states,0:N_det_non_ref, 2))
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allocate (dleat_s2(N_states, N_det_non_ref, 2), delta_s2(N_states,0:N_det_non_ref, 2))
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allocate (delta_s2(N_states,0:N_det_non_ref, 2))
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allocate(komon(0:N_det_non_ref))
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allocate(komon(0:N_det_non_ref))
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allocate(hp(2,N_det_non_ref))
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allocate(hp(2,N_det_non_ref))
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@ -100,7 +100,7 @@ subroutine mrsc2_dressing_slave(thread,iproc)
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k = det_cepa0_idx(linked(kk, i_I))
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k = det_cepa0_idx(linked(kk, i_I))
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blok = blokMwen(kk, i_I)
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blok = blokMwen(kk, i_I)
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call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,k),exc_Ik,degree,phase_Ik,N_int)
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call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,k),exc_Ik,deg,phase_Ik,N_int)
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if(J /= i_I) then
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if(J /= i_I) then
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call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int)
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call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int)
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@ -135,36 +135,10 @@ subroutine mrsc2_dressing_slave(thread,iproc)
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if(h_cache(J,i) == 0.d0) cycle
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if(h_cache(J,i) == 0.d0) cycle
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if(h_cache(i_I,i) == 0.d0) cycle
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if(h_cache(i_I,i) == 0.d0) cycle
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!ok = .false.
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!do i_state=1, N_states
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! if(lambda_mrcc(i_state, i) /= 0d0) then
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! ok = .true.
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! exit
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! end if
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!end do
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!if(.not. ok) cycle
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!
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komon(0) += 1
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komon(0) += 1
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kn = komon(0)
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kn = komon(0)
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komon(kn) = i
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komon(kn) = i
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! call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
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! 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)
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! if(I_i == J) phase_Ii = phase_Ji
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do i_state = 1,N_states
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dkI = h_cache(J,i) * dij(i_I, i, i_state)
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dleat(i_state, kn, 1) = dkI
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dleat(i_state, kn, 2) = dkI
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dkI = s2_cache(J,i) * dij(i_I, i, i_state)
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dleat_s2(i_state, kn, 1) = dkI
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dleat_s2(i_state, kn, 2) = dkI
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end do
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end do
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end do
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komoned = .true.
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komoned = .true.
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@ -178,18 +152,20 @@ subroutine mrsc2_dressing_slave(thread,iproc)
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call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
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call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
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if(.not. ok) cycle
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if(.not. ok) cycle
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if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) then
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if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) then
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cycle
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if(is_in_wavefunction(det_tmp, N_int)) cycle
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end if
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end if
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!if(isInCassd(det_tmp, N_int)) cycle
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call i_h_j_phase_out(psi_non_ref(1,1,i), det_tmp, N_int, tmp, phase_ia,exc, deg)
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call i_h_j_phase_out(psi_ref(1,1,i_I), psi_non_ref(1,1,k), N_int, tmp, phase_ik,exc, deg)
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call i_h_j_phase_out(psi_non_ref(1,1,l), det_tmp, N_int, Hla, phase_la,exc,deg)
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call get_s2(psi_non_ref(1,1,l), det_tmp, N_int, Sla)
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do i_state = 1, N_states
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do i_state = 1, N_states
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!if(lambda_mrcc(i_state, i) == 0d0) cycle
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contrib = dij(i_I, k, i_state) * dij(i_I, i, i_state) * Hla * phase_ia * phase_ik
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contrib_s2 = dij(i_I, k, i_state) * dij(i_I, i, i_state) * Sla *phase_ia * phase_ik
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!contrib = h_cache(i_I,k) * lambda_mrcc(i_state, k) * dleat(i_state, m, 2)! * phase_al
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contrib = dij(i_I, k, i_state) * dleat(i_state, m, 2)
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contrib_s2 = dij(i_I, k, i_state) * dleat_s2(i_state, m, 2)
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delta(i_state,ll,1) += contrib
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delta(i_state,ll,1) += contrib
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delta_s2(i_state,ll,1) += contrib_s2
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delta_s2(i_state,ll,1) += contrib_s2
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if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
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if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
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@ -198,9 +174,12 @@ subroutine mrsc2_dressing_slave(thread,iproc)
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endif
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endif
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if(I_i == J) cycle
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if(I_i == J) cycle
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!contrib = h_cache(J,l) * lambda_mrcc(i_state, l) * dleat(i_state, m, 1)! * phase_al
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call i_h_j_phase_out(psi_non_ref(1,1,k), det_tmp, N_int, Hka, phase_ka,exc,deg)
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contrib = dij(J, l, i_state) * dleat(i_state, m, 1)
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call get_s2(psi_non_ref(1,1,k), det_tmp, N_int, Ska)
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contrib_s2 = dij(J, l, i_state) * dleat_s2(i_state, m, 1)
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call i_h_j_phase_out(psi_ref(1,1,J), psi_non_ref(1,1,l), N_int, tmp, phase_jl,exc, deg)
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contrib = dij(J, l, i_state) * dij(J, i, i_state) * Hka* phase_ia * phase_jl
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contrib_s2 = dij(J, l, i_state) * dij(J, i, i_state) * Ska*phase_ia*phase_jl
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delta(i_state,kk,2) += contrib
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delta(i_state,kk,2) += contrib
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delta_s2(i_state,kk,2) += contrib_s2
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delta_s2(i_state,kk,2) += contrib_s2
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if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
|
if(dabs(psi_ref_coef(J,i_state)).ge.5.d-5) then
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@ -211,12 +190,8 @@ subroutine mrsc2_dressing_slave(thread,iproc)
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end do ! while
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end do ! while
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end do ! kk
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end do ! kk
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|
call push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id)
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call push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id)
|
call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
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call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
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! end if
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enddo
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enddo
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deallocate(delta)
|
deallocate(delta)
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@ -435,17 +435,14 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
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! Save the wave function into the EZFIO file
|
! Save the wave function into the EZFIO file
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END_DOC
|
END_DOC
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use bitmasks
|
use bitmasks
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|
include 'constants.include.F'
|
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integer, intent(in) :: ndet,nstates,dim_psicoef
|
integer, intent(in) :: ndet,nstates,dim_psicoef
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integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
|
integer(bit_kind), intent(in) :: psidet(N_int,2,ndet)
|
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double precision, intent(in) :: psicoef(dim_psicoef,nstates)
|
double precision, intent(in) :: psicoef(dim_psicoef,nstates)
|
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integer*8, allocatable :: psi_det_save(:,:,:)
|
integer*8, allocatable :: psi_det_save(:,:,:)
|
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double precision, allocatable :: psi_coef_save(:,:)
|
double precision, allocatable :: psi_coef_save(:,:)
|
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integer*8 :: det_8(100)
|
|
||||||
integer(bit_kind) :: det_bk((100*8)/bit_kind)
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|
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integer :: N_int2
|
|
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equivalence (det_8, det_bk)
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|
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|
|
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integer :: i,k
|
integer :: i,j,k
|
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|
|
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call ezfio_set_determinants_N_int(N_int)
|
call ezfio_set_determinants_N_int(N_int)
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call ezfio_set_determinants_bit_kind(bit_kind)
|
call ezfio_set_determinants_bit_kind(bit_kind)
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@ -453,21 +450,13 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
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call ezfio_set_determinants_n_states(nstates)
|
call ezfio_set_determinants_n_states(nstates)
|
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call ezfio_set_determinants_mo_label(mo_label)
|
call ezfio_set_determinants_mo_label(mo_label)
|
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|
|
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N_int2 = (N_int*bit_kind)/8
|
allocate (psi_det_save(N_int,2,ndet))
|
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allocate (psi_det_save(N_int2,2,ndet))
|
|
||||||
do i=1,ndet
|
do i=1,ndet
|
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|
do j=1,2
|
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do k=1,N_int
|
do k=1,N_int
|
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det_bk(k) = psidet(k,1,i)
|
psi_det_save(k,j,i) = transfer(psidet(k,j,i),1_8)
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enddo
|
|
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do k=1,N_int2
|
|
||||||
psi_det_save(k,1,i) = det_8(k)
|
|
||||||
enddo
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|
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do k=1,N_int
|
|
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det_bk(k) = psidet(k,2,i)
|
|
||||||
enddo
|
|
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do k=1,N_int2
|
|
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psi_det_save(k,2,i) = det_8(k)
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|
||||||
enddo
|
enddo
|
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|
enddo
|
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enddo
|
enddo
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call ezfio_set_determinants_psi_det(psi_det_save)
|
call ezfio_set_determinants_psi_det(psi_det_save)
|
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deallocate (psi_det_save)
|
deallocate (psi_det_save)
|
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@ -492,7 +481,6 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef)
|
|||||||
|
|
||||||
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
||||||
call write_int(output_determinants,ndet,'Saved determinants')
|
call write_int(output_determinants,ndet,'Saved determinants')
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||||||
call stop_progress
|
|
||||||
deallocate (psi_coef_save)
|
deallocate (psi_coef_save)
|
||||||
end
|
end
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||||||
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||||||
@ -565,7 +553,6 @@ subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,inde
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|||||||
|
|
||||||
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
call ezfio_set_determinants_psi_coef(psi_coef_save)
|
||||||
call write_int(output_determinants,ndet,'Saved determinants')
|
call write_int(output_determinants,ndet,'Saved determinants')
|
||||||
call stop_progress
|
|
||||||
deallocate (psi_coef_save)
|
deallocate (psi_coef_save)
|
||||||
end
|
end
|
||||||
|
|
||||||
|
@ -47,6 +47,14 @@ recursive subroutine dtranspose(A,LDA,B,LDB,d1,d2)
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|||||||
double precision, intent(in) :: A(LDA,d2)
|
double precision, intent(in) :: A(LDA,d2)
|
||||||
double precision, intent(out) :: B(LDB,d1)
|
double precision, intent(out) :: B(LDB,d1)
|
||||||
|
|
||||||
|
|
||||||
|
! do j=1,d1
|
||||||
|
! do i=1,d2
|
||||||
|
! B(i,j ) = A(j ,i)
|
||||||
|
! enddo
|
||||||
|
! enddo
|
||||||
|
! return
|
||||||
|
|
||||||
integer :: i,j,k, mod_align
|
integer :: i,j,k, mod_align
|
||||||
if ( d2 < 32 ) then
|
if ( d2 < 32 ) then
|
||||||
do j=1,d1
|
do j=1,d1
|
||||||
|
Loading…
Reference in New Issue
Block a user