From 4618e48d3ab3aa7c30db609751a7200e58241b4d Mon Sep 17 00:00:00 2001 From: Kevin Gasperich Date: Wed, 13 May 2020 10:57:09 -0500 Subject: [PATCH] add random imaginary part for complex davidson guess --- src/davidson/diagonalization_hs2_dressed.irp.f | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/davidson/diagonalization_hs2_dressed.irp.f b/src/davidson/diagonalization_hs2_dressed.irp.f index 19ca9c38..f710be14 100644 --- a/src/davidson/diagonalization_hs2_dressed.irp.f +++ b/src/davidson/diagonalization_hs2_dressed.irp.f @@ -1061,8 +1061,8 @@ subroutine davidson_diag_hjj_sjj_complex(dets_in,u_in,H_jj,s2_out,energies,dim_i r1 = dsqrt(-2.d0*dlog(r1)) r2 = dtwo_pi*r2 !todo: real or complex? rescale for complex? sqrt(2)? - u_in(i,k) = dcmplx(r1*dcos(r2),0.d0) - !u_in(i,k) = dcmplx(r1*dcos(r2),r1*dsin(r2)) + !u_in(i,k) = dcmplx(r1*dcos(r2),0.d0) + u_in(i,k) = dcmplx(r1*dcos(r2),r1*dsin(r2)) enddo enddo do k=1,N_st_diag