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Update davidson guess for cfg.

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v1j4y 2022-06-14 21:42:08 +02:00
parent 8ba4afe455
commit 4064243da3
1 changed files with 8 additions and 23 deletions
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31
src/davidson/diagonalization_hcfg.irp.f
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@ -265,36 +265,21 @@ subroutine davidson_diag_cfg_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,sze_csf,N
! =================== ! ===================
converged = .False. converged = .False.
kk=1 call convertWFfromDETtoCSF(N_st_diag,u_in(1,1),U_csf(1,1))
do k=N_st+1,N_st_diag do k=N_st+1,N_st_diag
do i=1,sze do i=1,sze_csf
!call random_number(r1) call random_number(r1)
!call random_number(r2) call random_number(r2)
r1 = 0.5
r2 = 0.5
r1 = dsqrt(-2.d0*dlog(r1)) r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2 r2 = dtwo_pi*r2
u_in(i,k) = r1*dcos(r2) * u_in(i,k-N_st) U_csf(i,k) = r1*dcos(r2) * u_csf(i,k-N_st)
enddo enddo
do while(POPCNT(AND(psi_det(1,1,kk),psi_det(1,2,kk))) .ne. 3) U_csf(k,k) = u_csf(k,k) + 10.d0
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_csf(1,k),sze_csf)
enddo enddo
call convertWFfromCSFtoDET(N_st_diag,U_csf(1,1),U(1,1))
do k=1,N_st_diag
do i=1,sze
U(i,k) = u_in(i,k)
enddo
enddo
! Make random verctors eigenstates of S2
call convertWFfromDETtoCSF(N_st_diag,U,U_csf)
!call convertWFfromCSFtoDET(N_st_diag,U_csf,U)
do while (.not.converged) do while (.not.converged)
itertot = itertot+1 itertot = itertot+1