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Sigma-vector works for multiple roots.

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v1j4y 2022-06-14 00:09:49 +02:00
parent 9b8a1f5a9e
commit fddf6b7957
1 changed files with 6 additions and 2 deletions
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8
src/davidson/diagonalization_hcsf_dressed.irp.f
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@ -265,7 +265,7 @@ subroutine davidson_diag_csf_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
! =================== ! ===================
converged = .False. converged = .False.
kk=1
do k=N_st+1,N_st_diag do k=N_st+1,N_st_diag
do i=1,sze do i=1,sze
!call random_number(r1) !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 r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st) u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st)
enddo 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 enddo
do k=1,N_st_diag do k=1,N_st_diag
call normalize(u_in(1,k),sze) call normalize(u_in(1,k),sze)