LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2025-01-03 18:16:12 +01:00
Code Issues Releases Wiki Activity

Merge branch 'master' of /export/home/garniron/quantum_package

Browse Source
This commit is contained in:
Anthony Scemama 2017-10-09 09:10:26 +02:00
commit e367abcd37
1 changed files with 28 additions and 53 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

73
plugins/mrcepa0/dressing_slave.irp.f
View File

@ -42,18 +42,18 @@ subroutine mrsc2_dressing_slave(thread,iproc)
integer, allocatable :: hp(:,:) integer, allocatable :: hp(:,:)
integer :: i_state, i, i_I, J, k, k2, k1, kk, ll, degree, degree2, m, l, deg, ni, m2 integer :: i_state, i, i_I, J, k, k2, k1, kk, ll, m, l, deg, ni, m2
integer :: n(2) integer :: n(2)
integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, kn integer :: p1,p2,h1,h2,s1,s2, blok, I_s, J_s, kn
logical :: ok logical :: ok
double precision :: phase_iI, phase_Ik, phase_Jl, phase_Ji, phase_al double precision :: phase_ia, phase_Ik, phase_Jl, phase_Ji, phase_la, phase_ka, phase_tmp
double precision :: Hka, Hla, Ska, Sla, tmp
double precision :: diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv(N_states), cj_inv(N_states) double precision :: diI, hIi, hJi, delta_JI, dkI, HkI, ci_inv(N_states), cj_inv(N_states)
double precision :: contrib, contrib_s2, wall, iwall double precision :: contrib, contrib_s2, wall, iwall
double precision, allocatable :: dleat(:,:,:), dleat_s2(:,:,:) integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ, exc
integer, dimension(0:2,2,2) :: exc_iI, exc_Ik, exc_IJ
integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt integer(bit_kind) :: det_tmp(N_int, 2), det_tmp2(N_int, 2), inac, virt
integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp integer, external :: get_index_in_psi_det_sorted_bit, searchDet, detCmp
logical, external :: is_in_wavefunction, isInCassd, detEq logical, external :: is_in_wavefunction
integer,allocatable :: komon(:) integer,allocatable :: komon(:)
logical :: komoned logical :: komoned
!double precision, external :: get_dij !double precision, external :: get_dij
@ -63,8 +63,8 @@ subroutine mrsc2_dressing_slave(thread,iproc)
call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread) call connect_to_taskserver(zmq_to_qp_run_socket,worker_id,thread)
allocate (dleat(N_states, N_det_non_ref, 2), delta(N_states,0:N_det_non_ref, 2)) allocate (delta(N_states,0:N_det_non_ref, 2))
allocate (dleat_s2(N_states, N_det_non_ref, 2), delta_s2(N_states,0:N_det_non_ref, 2)) allocate (delta_s2(N_states,0:N_det_non_ref, 2))
allocate(komon(0:N_det_non_ref)) allocate(komon(0:N_det_non_ref))
allocate(hp(2,N_det_non_ref)) allocate(hp(2,N_det_non_ref))
@ -100,7 +100,7 @@ subroutine mrsc2_dressing_slave(thread,iproc)
k = det_cepa0_idx(linked(kk, i_I)) k = det_cepa0_idx(linked(kk, i_I))
blok = blokMwen(kk, i_I) blok = blokMwen(kk, i_I)
call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,k),exc_Ik,degree,phase_Ik,N_int) call get_excitation(psi_ref(1,1,i_I),psi_non_ref(1,1,k),exc_Ik,deg,phase_Ik,N_int)
if(J /= i_I) then if(J /= i_I) then
call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int) call apply_excitation(psi_ref(1,1,J),exc_Ik,det_tmp2,ok,N_int)
@ -136,35 +136,9 @@ subroutine mrsc2_dressing_slave(thread,iproc)
if(h_cache(J,i) == 0.d0) cycle if(h_cache(J,i) == 0.d0) cycle
if(h_cache(i_I,i) == 0.d0) cycle if(h_cache(i_I,i) == 0.d0) cycle
!ok = .false.
!do i_state=1, N_states
! if(lambda_mrcc(i_state, i) /= 0d0) then
! ok = .true.
! exit
! end if
!end do
!if(.not. ok) cycle
!
komon(0) += 1 komon(0) += 1
kn = komon(0) kn = komon(0)
komon(kn) = i komon(kn) = i
! call get_excitation(psi_ref(1,1,J),psi_non_ref(1,1,i),exc_IJ,degree2,phase_Ji,N_int)
! 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)
! if(I_i == J) phase_Ii = phase_Ji
do i_state = 1,N_states
dkI = h_cache(J,i) * dij(i_I, i, i_state)
dleat(i_state, kn, 1) = dkI
dleat(i_state, kn, 2) = dkI
dkI = s2_cache(J,i) * dij(i_I, i, i_state)
dleat_s2(i_state, kn, 1) = dkI
dleat_s2(i_state, kn, 2) = dkI
end do
end do end do
komoned = .true. komoned = .true.
@ -178,18 +152,20 @@ subroutine mrsc2_dressing_slave(thread,iproc)
call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int) call apply_excitation(psi_non_ref(1,1,i),exc_Ik,det_tmp,ok,N_int)
if(.not. ok) cycle if(.not. ok) cycle
if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) then if(HP(1,i) + HP(1,k) <= 2 .and. HP(2,i) + HP(2,k) <= 2) then
cycle if(is_in_wavefunction(det_tmp, N_int)) cycle
end if end if
!if(isInCassd(det_tmp, N_int)) cycle
call i_h_j_phase_out(psi_non_ref(1,1,i), det_tmp, N_int, tmp, phase_ia,exc, deg)
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)
call i_h_j_phase_out(psi_non_ref(1,1,l), det_tmp, N_int, Hla, phase_la,exc,deg)
call get_s2(psi_non_ref(1,1,l), det_tmp, N_int, Sla)
do i_state = 1, N_states do i_state = 1, N_states
!if(lambda_mrcc(i_state, i) == 0d0) cycle contrib = dij(i_I, k, i_state) * dij(i_I, i, i_state) * Hla * phase_ia * phase_ik
contrib_s2 = dij(i_I, k, i_state) * dij(i_I, i, i_state) * Sla *phase_ia * phase_ik
!contrib = h_cache(i_I,k) * lambda_mrcc(i_state, k) * dleat(i_state, m, 2)! * phase_al
contrib = dij(i_I, k, i_state) * dleat(i_state, m, 2)
contrib_s2 = dij(i_I, k, i_state) * dleat_s2(i_state, m, 2)
delta(i_state,ll,1) += contrib delta(i_state,ll,1) += contrib
delta_s2(i_state,ll,1) += contrib_s2 delta_s2(i_state,ll,1) += contrib_s2
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5) then
@ -198,9 +174,12 @@ subroutine mrsc2_dressing_slave(thread,iproc)
endif endif
if(I_i == J) cycle if(I_i == J) cycle
!contrib = h_cache(J,l) * lambda_mrcc(i_state, l) * dleat(i_state, m, 1)! * phase_al call i_h_j_phase_out(psi_non_ref(1,1,k), det_tmp, N_int, Hka, phase_ka,exc,deg)
contrib = dij(J, l, i_state) * dleat(i_state, m, 1) call get_s2(psi_non_ref(1,1,k), det_tmp, N_int, Ska)
contrib_s2 = dij(J, l, i_state) * dleat_s2(i_state, m, 1) call i_h_j_phase_out(psi_ref(1,1,J), psi_non_ref(1,1,l), N_int, tmp, phase_jl,exc, deg)
contrib = dij(J, l, i_state) * dij(J, i, i_state) * Hka* phase_ia * phase_jl
contrib_s2 = dij(J, l, i_state) * dij(J, i, i_state) * Ska*phase_ia*phase_jl
delta(i_state,kk,2) += contrib delta(i_state,kk,2) += contrib
delta_s2(i_state,kk,2) += contrib_s2 delta_s2(i_state,kk,2) += contrib_s2
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
@ -211,12 +190,8 @@ subroutine mrsc2_dressing_slave(thread,iproc)
end do ! while end do ! while
end do ! kk end do ! kk
call push_mrsc2_results(zmq_socket_push, I_i, J, delta, delta_s2, task_id) 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) call task_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id)
! end if
enddo enddo
deallocate(delta) deallocate(delta)