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Bug natural orbitals GAMESS

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This commit is contained in:
Anthony Scemama 2010-06-11 13:17:33 +02:00
parent 70da3da1cc
commit 5444388a05
2 changed files with 6 additions and 2 deletions
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4
bin/to_ezfio.py
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@ -100,6 +100,10 @@ def write_ezfioFile(res,filename):
ezfio.mo_basis_mo_tot_num = mo_tot_num ezfio.mo_basis_mo_tot_num = mo_tot_num
MoTag = res.mo_types[-1] MoTag = res.mo_types[-1]
if MoTag == 'Natural':
res.mo_types.pop()
MoTag = res.mo_types[-1]
print MoTag
try: try:
newocc = [0. for i in range(mo_tot_num)] newocc = [0. for i in range(mo_tot_num)]
while len(res.occ_num[MoTag]) < mo_tot_num: while len(res.occ_num[MoTag]) < mo_tot_num:

4
src/test_1d.irp.f
View File

@ -13,7 +13,7 @@ subroutine run
do i=-40,40 do i=-40,40
point(3) = real(i)/20. point(3) = real(i)/20.
TOUCH point TOUCH point
! print *, point(3), eplf_value_p, eplf_up_up, eplf_up_dn print *, point(3), eplf_value_p, eplf_up_up, eplf_up_dn
print *, point(3), density_alpha_value_p ! print *, point(3), density_beta_value_p
enddo enddo
end end