mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-08-25 13:41:47 +02:00
Sigma-vector works for multiple roots.
This commit is contained in:
parent
9b8a1f5a9e
commit
fddf6b7957
@ -265,7 +265,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
|
||||
! ===================
|
||||
|
||||
converged = .False.
|
||||
|
||||
kk=1
|
||||
do k=N_st+1,N_st_diag
|
||||
do i=1,sze
|
||||
!call random_number(r1)
|
||||
@ -276,7 +276,11 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
|
||||
r2 = dtwo_pi*r2
|
||||
u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
|
||||
enddo
|
||||
u_in(k,k) = u_in(k,k) + 10.d0
|
||||
do while(POPCNT(AND(psi_det(1,1,kk),psi_det(1,2,kk))) .ne. 3)
|
||||
kk=kk+1
|
||||
end do
|
||||
u_in(kk,k) = u_in(kk,k) + 10.d0
|
||||
kk=kk+1
|
||||
enddo
|
||||
do k=1,N_st_diag
|
||||
call normalize(u_in(1,k),sze)
|
||||
|
Loading…
Reference in New Issue
Block a user