diff --git a/bin/to_ezfio.py b/bin/to_ezfio.py index 679319d..329f17c 100755 --- a/bin/to_ezfio.py +++ b/bin/to_ezfio.py @@ -101,6 +101,9 @@ def write_ezfioFile(res,filename): MoTag = res.mo_types[-1] try: + newocc = [0. for i in range(mo_tot_num)] + while len(res.occ_num[MoTag]) < mo_tot_num: + res.occ_num[MoTag].append(newmo) ezfio.mo_basis_mo_occ = res.occ_num[MoTag] except: pass diff --git a/src/eplf_function.irp.f b/src/eplf_function.irp.f index 242ffd2..9d03028 100644 --- a/src/eplf_function.irp.f +++ b/src/eplf_function.irp.f @@ -10,6 +10,7 @@ BEGIN_PROVIDER [ real, eplf_gamma ] !N = 0.1 !eplf_gamma = (4./(3.*N)*pi*density_value_p)**(2./3.) * eps eplf_gamma = density_value_p * eps +!eplf_gamma = 1.e10 END_PROVIDER BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ] diff --git a/src/test_1d.irp.f b/src/test_1d.irp.f index f10c38a..37d05a1 100644 --- a/src/test_1d.irp.f +++ b/src/test_1d.irp.f @@ -10,9 +10,9 @@ subroutine run point(1) = 0. point(2) = 0. integer :: i - do i=- 60,40 + do i=0,40 point(3) = real(i)/10. TOUCH point - print *, point(3), eplf_value_p, eplf_gamma + print *, point(3), eplf_value_p, eplf_up_up, eplf_up_dn enddo end