not very efficient but working mrsc2
This commit is contained in:
Yann Garniron
parent
813d8d5e0f
commit
b5750ed87b
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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 :: 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 :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, kn
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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 :: 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
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integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ, exc
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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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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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logical :: komoned
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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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allocate (dleat(N_states, N_det_non_ref, 2), 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(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(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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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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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(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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kn = komon(0)
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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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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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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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cycle
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if(is_in_wavefunction(det_tmp, N_int)) cycle
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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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!if(lambda_mrcc(i_state, i) == 0d0) cycle
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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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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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delta(i_state,ll,1) += contrib
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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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@ -198,9 +174,12 @@ subroutine mrsc2_dressing_slave(thread,iproc)
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endif
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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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contrib = dij(J, l, i_state) * dleat(i_state, m, 1)
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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_non_ref(1,1,k), det_tmp, N_int, Hka, phase_ka,exc,deg)
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call get_s2(psi_non_ref(1,1,k), det_tmp, N_int, Ska)
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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_s2(i_state,kk,2) += contrib_s2
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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 ! 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 task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
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! end if
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call push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id)
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call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
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enddo
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deallocate(delta)
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