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Amazing acceleration in MRCC

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This commit is contained in:
Anthony Scemama 2015-07-29 17:36:51 +02:00
parent f06d8dc257
commit e0c3507720
1 changed files with 9 additions and 3 deletions
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12
plugins/MRCC_Utils_new/mrcc_dress.irp.f
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@ -30,7 +30,8 @@ subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
!$OMP N_connect_ref,index_connected,psi_non_ref, &
!$OMP excitation_operators,amplitudes_phase_less, &
!$OMP psi_non_ref_coef,N_int,lambda_mrcc,N_det, &
!$OMP delta_ii_,delta_ij_,psi_ref_coef,nstates) &
!$OMP delta_ii_,delta_ij_,psi_ref_coef,nstates, &
!$OMP mo_integrals_threshold) &
!$OMP PRIVATE(i,j,k,l,hil,phase_il,exc,degree,t_il, &
!$OMP key_test,i_ok,phase_la,hij,phase_ij, &
!$OMP dij,degree_vector,idx_vector,delta_ij_tmp, &
@ -51,12 +52,14 @@ subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
!$OMP END SINGLE
!$OMP BARRIER
!$OMP DO SCHEDULE(dynamic)
!$OMP DO SCHEDULE(guided)
do l = 1, N_det_non_ref
print *, l, '/', N_det_non_ref
double precision :: t_il,phase_il,hil
call i_H_j_phase_out(psi_ref(1,1,i),psi_non_ref(1,1,l),N_int,hil,phase_il,exc,degree)
t_il = hil * lambda_mrcc(i_state,l)
if (dabs(t_il) < mo_integrals_threshold) then
cycle
endif
! loop on the non ref determinants
do j = 1, N_connect_ref
@ -82,6 +85,9 @@ subroutine mrcc_dress(ndetref,ndetnonref,nstates,delta_ij_,delta_ii_)
! we compute the contribution to the coef of key_test
dij = t_il * hij * phase_la *phase_ij *lambda_mrcc(i_state,index_connected(j)) * 0.5d0
if (dabs(dij) < mo_integrals_threshold) then
cycle
endif
! we compute the interaction of such determinant with all the non_ref dets
call get_excitation_degree_vector(psi_non_ref,key_test,degree_vector,N_int,N_det_non_ref,idx_vector)