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Revert guess in davidson

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This commit is contained in:
Anthony Scemama 2020-11-22 16:46:16 +01:00
parent dabd9ee96f
commit 0c7edfe330
1 changed files with 2 additions and 7 deletions
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src/davidson/diagonalization_hs2_dressed.irp.f
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@ -318,19 +318,14 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,s2_out,energies,dim_in,sze,N_
converged = .False. converged = .False.
do k=N_st+1,N_st_diag do k=N_st+1,N_st_diag
u_in(k,k) = 10.d0
do i=1,sze do i=1,sze
! This Preserves symmetry when zero coefs are in the guess
if (dabs(u_in(i,k-N_st)) < 1.d-5) then
u_in(i,k) =0.d0
else
call random_number(r1) call random_number(r1)
call random_number(r2) call random_number(r2)
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) = r1*dcos(r2) * u_in(i,k-N_st)
endif
enddo enddo
u_in(k,k) = u_in(k,k) + 10.d0
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)