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Test

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This commit is contained in:
Anthony Scemama 2010-05-05 13:08:36 +02:00
parent 8c0527d081
commit 218e33666a
3 changed files with 6 additions and 2 deletions
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3
bin/to_ezfio.py
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@ -101,6 +101,9 @@ def write_ezfioFile(res,filename):
MoTag = res.mo_types[-1] MoTag = res.mo_types[-1]
try: 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] ezfio.mo_basis_mo_occ = res.occ_num[MoTag]
except: except:
pass pass

1
src/eplf_function.irp.f
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@ -10,6 +10,7 @@ BEGIN_PROVIDER [ real, eplf_gamma ]
!N = 0.1 !N = 0.1
!eplf_gamma = (4./(3.*N)*pi*density_value_p)**(2./3.) * eps !eplf_gamma = (4./(3.*N)*pi*density_value_p)**(2./3.) * eps
eplf_gamma = density_value_p * eps eplf_gamma = density_value_p * eps
!eplf_gamma = 1.e10
END_PROVIDER END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ] BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ]

4
src/test_1d.irp.f
View File

@ -10,9 +10,9 @@ subroutine run
point(1) = 0. point(1) = 0.
point(2) = 0. point(2) = 0.
integer :: i integer :: i
do i=- 60,40 do i=0,40
point(3) = real(i)/10. point(3) = real(i)/10.
TOUCH point TOUCH point
print *, point(3), eplf_value_p, eplf_gamma print *, point(3), eplf_value_p, eplf_up_up, eplf_up_dn
enddo enddo
end end