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This commit is contained in:
Anthony Scemama 2016-10-10 16:38:06 +02:00
parent 78b453eb73
commit 3050eedc1f
2 changed files with 5 additions and 5 deletions
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4
src/Davidson/davidson_parallel.irp.f
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@ -90,8 +90,8 @@ subroutine davidson_process(blockb, blocke, N, idx, vt, st, bs)
vt (:,ii) = 0d0 vt (:,ii) = 0d0
st (:,ii) = 0d0 st (:,ii) = 0d0
end if end if
! call daxpy(N_states_diag,hij,dav_ut(1,org_j),1,vt(1,org_i),1) ! call daxpy(N_states_diag,hij,dav_ut(1,org_j),1,vt(1,ii),1)
! call daxpy(N_states_diag,s2, dav_ut(1,org_j),1,st(1,org_i),1) ! call daxpy(N_states_diag,s2, dav_ut(1,org_j),1,st(1,ii),1)
do istate=1,N_states_diag do istate=1,N_states_diag
vt (istate,ii) += hij*dav_ut(istate,org_j) vt (istate,ii) += hij*dav_ut(istate,org_j)
st (istate,ii) += s2*dav_ut(istate,org_j) st (istate,ii) += s2*dav_ut(istate,org_j)

6
src/Integrals_Bielec/mo_bi_integrals.irp.f
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@ -240,9 +240,9 @@ subroutine add_integrals_to_map(mask_ijkl)
exit exit
endif endif
bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0) bielec_tmp_1(i) = c*bielec_tmp_3(i,j0,k0)
enddo ! enddo
!
do i = 1, min(k,j1-i1) ! do i = 1, min(k,j1-i1)
if (abs(bielec_tmp_1(i)) < mo_integrals_threshold) then if (abs(bielec_tmp_1(i)) < mo_integrals_threshold) then
cycle cycle
endif endif