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Merge pull request #105 from kgasperich/features_kpts

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add random imaginary part for complex davidson guess
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Kevin Gasperich 2020-05-13 10:58:24 -05:00 committed by GitHub
commit eab285c4e1
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1 changed files with 2 additions and 2 deletions
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src/davidson/diagonalization_hs2_dressed.irp.f
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@ -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)) r1 = dsqrt(-2.d0*dlog(r1))
r2 = dtwo_pi*r2 r2 = dtwo_pi*r2
!todo: real or complex? rescale for complex? sqrt(2)? !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),0.d0)
!u_in(i,k) = dcmplx(r1*dcos(r2),r1*dsin(r2)) u_in(i,k) = dcmplx(r1*dcos(r2),r1*dsin(r2))
enddo enddo
enddo enddo
do k=1,N_st_diag do k=1,N_st_diag