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Memory in Davidson
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@ -8,6 +8,7 @@ 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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@ -15,7 +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, lambda_pert
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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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i_pert_count = 0
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@ -25,6 +26,8 @@ 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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@ -33,24 +36,51 @@ 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_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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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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! Ignore lamdba
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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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! 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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enddo
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enddo
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lambda_mrcc_pt2(0) = N_lambda_mrcc_pt2
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@ -784,8 +814,8 @@ 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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@ -845,11 +875,39 @@ 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 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
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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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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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@ -98,8 +98,7 @@ END_PROVIDER
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enddo
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N_det_non_ref = i_non_ref
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if (N_det_non_ref < 1) then
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print *, 'Error : All determinants are in the reference'
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stop -1
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print *, 'Warning : All determinants are in the reference'
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endif
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END_PROVIDER
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@ -144,13 +144,13 @@ subroutine davidson_collect(N, idx, vt, st , v0t, s0t)
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end subroutine
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subroutine davidson_init(zmq_to_qp_run_socket,n,n_st_8,ut)
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subroutine davidson_init(zmq_to_qp_run_socket,u,n0,n,n_st)
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use f77_zmq
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implicit none
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integer(ZMQ_PTR), intent(out) :: zmq_to_qp_run_socket
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integer, intent(in) :: n, n_st_8
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double precision, intent(in) :: ut(n_st_8,n)
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integer, intent(in) :: n0,n, n_st
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double precision, intent(in) :: u(n0,n_st)
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integer :: i,k
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@ -164,8 +164,8 @@ subroutine davidson_init(zmq_to_qp_run_socket,n,n_st_8,ut)
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enddo
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enddo
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do i=1,n
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do k=1,N_states_diag
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dav_ut(k,i) = ut(k,i)
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do k=1,n_st
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dav_ut(k,i) = u(i,k)
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enddo
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enddo
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@ -285,6 +285,7 @@ subroutine davidson_slave_work(zmq_to_qp_run_socket, zmq_socket_push, worker_id)
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call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
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call davidson_push_results(zmq_socket_push, blockb, blockb2, N, idx, vt, st, task_id)
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end do
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deallocate(idx, vt, st)
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end subroutine
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@ -411,8 +412,8 @@ subroutine davidson_collector(zmq_to_qp_run_socket, zmq_socket_pull , v0, s0, LD
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allocate(v0t(N_states_diag, dav_size))
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allocate(s0t(N_states_diag, dav_size))
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v0t = 00.d0
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s0t = 00.d0
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v0t = 0.d0
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s0t = 0.d0
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more = 1
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@ -456,23 +457,12 @@ subroutine davidson_run(zmq_to_qp_run_socket , v0, s0, LDA)
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double precision , intent(inout) :: s0(LDA, N_states_diag)
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PROVIDE nproc
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!$OMP PARALLEL NUM_THREADS(nproc+2) PRIVATE(i)
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i = omp_get_thread_num()
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if (i == 0 ) then
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zmq_collector = new_zmq_to_qp_run_socket()
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zmq_socket_pull = new_zmq_pull_socket()
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call davidson_collector(zmq_collector, zmq_socket_pull , v0, s0, LDA)
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call end_zmq_to_qp_run_socket(zmq_collector)
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call end_zmq_pull_socket(zmq_socket_pull)
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call davidson_miniserver_end()
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else if (i == 1 ) then
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call davidson_miniserver_run ()
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else
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call davidson_slave_inproc(i)
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endif
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!$OMP END PARALLEL
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end subroutine
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@ -122,6 +122,10 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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stop -1
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endif
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integer, external :: align_double
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sze_8 = align_double(sze)
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itermax = max(3,min(davidson_sze_max, sze/N_st_diag))
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PROVIDE nuclear_repulsion expected_s2
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call write_time(iunit)
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@ -134,6 +138,9 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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call write_int(iunit,N_st,'Number of states')
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call write_int(iunit,N_st_diag,'Number of states in diagonalization')
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call write_int(iunit,sze,'Number of determinants')
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r1 = 8.d0*(3.d0*dble(sze_8*N_st_diag*itermax+5.d0*(N_st_diag*itermax)**2 &
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+ 4.d0*(N_st_diag*itermax))/(1024.d0**3))
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call write_double(iunit, r1, 'Memory(Gb)')
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write(iunit,'(A)') ''
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write_buffer = '===== '
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do i=1,N_st
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@ -151,14 +158,14 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
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enddo
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write(iunit,'(A)') trim(write_buffer)
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integer, external :: align_double
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sze_8 = align_double(sze)
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itermax = max(3,min(davidson_sze_max, sze/N_st_diag))
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allocate( &
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! Large
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W(sze_8,N_st_diag*itermax), &
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U(sze_8,N_st_diag*itermax), &
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S(sze_8,N_st_diag*itermax), &
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! Small
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h(N_st_diag*itermax,N_st_diag*itermax), &
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y(N_st_diag*itermax,N_st_diag*itermax), &
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s_(N_st_diag*itermax,N_st_diag*itermax), &
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@ -57,8 +57,6 @@ 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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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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@ -286,19 +284,16 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_
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double precision, intent(in) :: H_jj(n), S2_jj(n)
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integer(bit_kind),intent(in) :: keys_tmp(Nint,2,n)
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double precision :: hij,s2
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double precision, allocatable :: ut(:,:)
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integer :: i,j,k,l, jj,ii
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integer :: i0, j0, ithread
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integer, allocatable :: shortcut(:,:), sort_idx(:)
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integer(bit_kind), allocatable :: sorted(:,:), version(:,:)
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integer(bit_kind) :: sorted_i(Nint)
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integer :: sh, sh2, ni, exa, ext, org_i, org_j, endi, istate
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integer :: N_st_8
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integer, external :: align_double
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integer :: blockb, blockb2, istep
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integer :: blockb2, istep
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double precision :: ave_workload, workload, target_workload_inv
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integer(ZMQ_PTR) :: handler
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@ -311,61 +306,52 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_
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ASSERT (n>0)
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PROVIDE ref_bitmask_energy
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allocate (shortcut(0:n+1,2), sort_idx(n), sorted(Nint,n), version(Nint,n))
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allocate(ut(N_st_8,n))
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v_0 = 0.d0
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s_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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call davidson_init(handler,u_0,size(u_0,1),n,N_st)
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ave_workload = 0.d0
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do sh=1,shortcut_(0,1)
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ave_workload += shortcut_(0,1)
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ave_workload += (shortcut_(sh+1,1) - shortcut_(sh,1))**2
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do i=sh, shortcut_(0,2), shortcut_(0,1)
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do j=i, min(i, shortcut_(0,2))
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ave_workload += (shortcut_(j+1,2) - shortcut_(j, 2))**2
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end do
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end do
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call sort_dets_ab_v(keys_tmp, sorted, sort_idx, shortcut(0,1), version, n, Nint)
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call sort_dets_ba_v(keys_tmp, sorted, sort_idx, shortcut(0,2), version, n, Nint)
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blockb = shortcut(0,1)
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call davidson_init(handler,n,N_st_8,ut)
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enddo
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ave_workload = ave_workload/dble(shortcut_(0,1))
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target_workload_inv = 0.01d0/ave_workload
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PROVIDE nproc
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!$OMP PARALLEL NUM_THREADS(nproc+2) PRIVATE(ithread)
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!$OMP PARALLEL NUM_THREADS(nproc+2) PRIVATE(ithread,sh,i,j, &
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!$OMP workload,istep,blockb2)
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ithread = omp_get_thread_num()
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if (ithread == 0 ) then
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call zmq_set_running(handler)
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ave_workload = 0.d0
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do sh=1,shortcut(0,1)
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ave_workload += shortcut(0,1)
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ave_workload += (shortcut(sh+1,1) - shortcut(sh,1))**2
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do i=sh, shortcut(0,2), shortcut(0,1)
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do j=i, min(i, shortcut(0,2))
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ave_workload += (shortcut(j+1,2) - shortcut(j, 2))**2
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end do
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end do
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enddo
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ave_workload = ave_workload/dble(shortcut(0,1))
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target_workload_inv = 0.01d0/ave_workload
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do sh=1,shortcut(0,1),1
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workload = shortcut(0,1)+dble(shortcut(sh+1,1) - shortcut(sh,1))**2
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do i=sh, shortcut(0,2), shortcut(0,1)
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do j=i, min(i, shortcut(0,2))
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workload += (shortcut(j+1,2) - shortcut(j, 2))**2
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do sh=1,shortcut_(0,1),1
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workload = shortcut_(0,1)+dble(shortcut_(sh+1,1) - shortcut_(sh,1))**2
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do i=sh, shortcut_(0,2), shortcut_(0,1)
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do j=i, min(i, shortcut_(0,2))
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workload += (shortcut_(j+1,2) - shortcut_(j, 2))**2
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end do
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end do
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istep = 1+ int(workload*target_workload_inv)
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do blockb2=0, istep-1
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call davidson_add_task(handler, sh, blockb2, istep)
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||||
enddo
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||||
if (sh == shortcut_(0,1)/10 + 1) then
|
||||
!$OMP BARRIER
|
||||
endif
|
||||
enddo
|
||||
call zmq_set_running(handler)
|
||||
call davidson_run(handler, v_0, s_0, size(v_0,1))
|
||||
else if (ithread == 1 ) then
|
||||
!$OMP BARRIER
|
||||
call davidson_miniserver_run ()
|
||||
else
|
||||
!$OMP BARRIER
|
||||
call davidson_slave_inproc(ithread)
|
||||
endif
|
||||
!$OMP END PARALLEL
|
||||
@ -378,8 +364,6 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_
|
||||
s_0(i,istate) = s_0(i,istate) + s2_jj(i)* u_0(i,istate)
|
||||
enddo
|
||||
enddo
|
||||
deallocate(shortcut, sort_idx, sorted, version)
|
||||
deallocate(ut)
|
||||
end
|
||||
|
||||
|
||||
@ -414,8 +398,6 @@ subroutine H_S2_u_0_nstates(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8)
|
||||
integer :: N_st_8
|
||||
|
||||
integer, external :: align_double
|
||||
integer :: blockb, blockb2, istep
|
||||
double precision :: ave_workload, workload, target_workload_inv
|
||||
|
||||
!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: vt, ut, st
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user