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Anthony Scemama 2019-06-18 11:15:17 +02:00
parent 2906771a3d
commit ce2f6f4a67
1 changed files with 2 additions and 0 deletions
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stable/champ/save_for_champ.irp.f
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@ -65,11 +65,13 @@ program qmcpack
enddo
!$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,j,istate,hij) REDUCTION(+:F)
do k=1,N_det
if (sum(coef(k,:)*coef(k,:))==0.d0) cycle
call i_H_j(det(1,1,k), det(1,1,k), N_int, hij)
do istate=1,N_states
F(istate) = F(istate) + hij*coef(k,istate)*coef(k,istate)
enddo
do l=1,k-1
if (sum(coef(l,:)*coef(l,:))==0.d0) cycle
call i_H_j(det(1,1,k), det(1,1,l), N_int, hij)
do istate=1,N_states
F(istate) = F(istate) + 2.d0*hij*coef(k,istate)*coef(l,istate)