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mirror of https://github.com/LCPQ/quantum_package synced 2024-06-17 10:45:28 +02:00

Improved convergence of multi-state

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

View File

@ -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

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