mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-03 10:28:25 +01:00
Fixed Davidson
This commit is contained in:
parent
cd79047f1c
commit
dcbce52da1
@ -42,6 +42,7 @@ program cisd
|
||||
! * "act" orbitals where an electron can be either excited from or to
|
||||
!
|
||||
! * "del" orbitals which will be never occupied
|
||||
!
|
||||
END_DOC
|
||||
read_wf = .False.
|
||||
SOFT_TOUCH read_wf
|
||||
|
@ -322,6 +322,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
|
||||
shift = N_st_diag*(iter-1)
|
||||
shift2 = N_st_diag*iter
|
||||
|
||||
call ortho_qr(U,size(U,1),sze,shift2)
|
||||
call ortho_qr(U,size(U,1),sze,shift2)
|
||||
|
||||
! Compute |W_k> = \sum_i |i><i|H|u_k>
|
||||
|
Loading…
Reference in New Issue
Block a user