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Fixed bug in occ_pattern

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This commit is contained in:
Anthony Scemama 2016-11-04 23:17:38 +01:00
parent ea36e3aa28
commit 4cd2976678
2 changed files with 2 additions and 6 deletions
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6
src/Davidson/diagonalization_hs2.irp.f
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@ -320,10 +320,6 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
enddo enddo
if (.not.converged) then
iter = itermax-1
endif
! Re-contract to u_in ! Re-contract to u_in
! ----------- ! -----------
@ -331,7 +327,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
energies(k) = lambda(k) energies(k) = lambda(k)
enddo enddo
call dgemm('N','N', sze, N_st_diag, N_st_diag*iter, 1.d0, & call dgemm('N','N', sze, N_st_diag, shift2, 1.d0, &
U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1)) U, size(U,1), y, size(y,1), 0.d0, u_in, size(u_in,1))
enddo enddo

2
src/Determinants/occ_pattern.irp.f
View File

@ -186,7 +186,7 @@ end
endif endif
enddo enddo
j+=1 j+=1
if (j>N_det) then if (j>=N_det) then
exit exit
endif endif
enddo enddo