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Optim MRCC + davidson

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This commit is contained in:
Anthony Scemama 2016-05-02 17:06:18 +02:00
parent d35d555eda
commit 1354ab86fb
2 changed files with 29 additions and 11 deletions
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26
plugins/MRCC_Utils/mrcc_dress.irp.f
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@ -274,7 +274,7 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
enddo enddo
do i_state=1,Nstates do i_state=1,Nstates
ci_inv(i_state) = 1.d0/psi_ref_coef(i_I,i_state) ci_inv(i_state) = psi_ref_coef_inv(i_I,i_state)
enddo enddo
do l_sd=1,idx_alpha(0) do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd) k_sd = idx_alpha(l_sd)
@ -285,16 +285,20 @@ subroutine mrcc_dress(delta_ij_, delta_ii_, Nstates, Ndet_non_ref, Ndet_ref,i_ge
enddo enddo
enddo enddo
call omp_set_lock( psi_ref_lock(i_I) ) call omp_set_lock( psi_ref_lock(i_I) )
do l_sd=1,idx_alpha(0) do i_state=1,Nstates
k_sd = idx_alpha(l_sd) if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then
do i_state=1,Nstates do l_sd=1,idx_alpha(0)
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd) k_sd = idx_alpha(l_sd)
if(dabs(psi_ref_coef(i_I,i_state)).ge.5.d-5)then delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd) delta_ii_(i_state,i_I) = delta_ii_(i_state,i_I) - dIa_hla(i_state,k_sd) * ci_inv(i_state) * psi_non_ref_coef_transp(i_state,k_sd)
else enddo
delta_ii_(i_state,i_I) = 0.d0 else
endif delta_ii_(i_state,i_I) = 0.d0
enddo do l_sd=1,idx_alpha(0)
k_sd = idx_alpha(l_sd)
delta_ij_(i_state,k_sd,i_I) = delta_ij_(i_state,k_sd,i_I) + dIa_hla(i_state,k_sd)
enddo
endif
enddo enddo
call omp_unset_lock( psi_ref_lock(i_I) ) call omp_unset_lock( psi_ref_lock(i_I) )
enddo enddo

14
plugins/Psiref_CAS/psi_ref.irp.f
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@ -24,6 +24,20 @@ use bitmasks
enddo enddo
enddo enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, psi_ref_coef_inv, (psi_det_size,n_states) ]
implicit none
BEGIN_DOC
! 1/psi_ref_coef
END_DOC
integer :: i, i_state
do i_state=1,N_states
do i=1,N_det_ref
psi_ref_coef_inv(i,i_state) = 1.d0/psi_ref_coef(i,i_state)
enddo
enddo
END_PROVIDER END_PROVIDER