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real davidson guess for complex

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This commit is contained in:
Kevin Gasperich 2020-07-10 14:08:30 -05:00
parent c8f7f7b037
commit 660db8abfd
1 changed files with 3 additions and 2 deletions
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src/davidson/diagonalization_hs2_dressed.irp.f
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@ -1070,9 +1070,10 @@ 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
u_in(k,k) = (10.d0,0.d0)
enddo enddo
do k=1,N_st_diag do k=1,N_st_diag
call normalize_complex(u_in(1,k),sze) call normalize_complex(u_in(1,k),sze)