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Improved convergence of multi-state

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This commit is contained in:
Anthony Scemama 2016-11-21 21:42:28 +01:00
parent ae7e9361b9
commit c11dfed16b
2 changed files with 2 additions and 2 deletions
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2
plugins/MRCC_Utils/davidson.irp.f
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@ -862,7 +862,7 @@ subroutine davidson_diag_hjj_sjj_mrcc(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz
enddo
do k=1,N_st
cmax = -1.d0
do i=1,shift2
do i=1,N_st
if (overlap(i,k) > cmax) then
cmax = overlap(i,k)
order(k) = i

2
src/Davidson/diagonalization_hs2.irp.f
View File

@ -337,7 +337,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s
enddo
do k=1,N_st
cmax = -1.d0
do i=1,N_st_diag
do i=1,N_st
if (overlap(i,k) > cmax) then
cmax = overlap(i,k)
order(k) = i