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https://gitlab.com/scemama/eplf
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Test
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@ -101,6 +101,9 @@ def write_ezfioFile(res,filename):
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MoTag = res.mo_types[-1]
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MoTag = res.mo_types[-1]
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try:
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try:
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newocc = [0. for i in range(mo_tot_num)]
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while len(res.occ_num[MoTag]) < mo_tot_num:
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res.occ_num[MoTag].append(newmo)
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ezfio.mo_basis_mo_occ = res.occ_num[MoTag]
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ezfio.mo_basis_mo_occ = res.occ_num[MoTag]
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except:
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except:
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pass
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pass
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@ -10,6 +10,7 @@ BEGIN_PROVIDER [ real, eplf_gamma ]
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!N = 0.1
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!N = 0.1
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!eplf_gamma = (4./(3.*N)*pi*density_value_p)**(2./3.) * eps
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!eplf_gamma = (4./(3.*N)*pi*density_value_p)**(2./3.) * eps
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eplf_gamma = density_value_p * eps
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eplf_gamma = density_value_p * eps
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!eplf_gamma = 1.e10
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END_PROVIDER
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ]
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BEGIN_PROVIDER [ double precision, ao_eplf_integral_matrix, (ao_num,ao_num) ]
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@ -10,9 +10,9 @@ subroutine run
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point(1) = 0.
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point(1) = 0.
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point(2) = 0.
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point(2) = 0.
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integer :: i
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integer :: i
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do i=- 60,40
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do i=0,40
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point(3) = real(i)/10.
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point(3) = real(i)/10.
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TOUCH point
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TOUCH point
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print *, point(3), eplf_value_p, eplf_gamma
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print *, point(3), eplf_value_p, eplf_up_up, eplf_up_dn
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enddo
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enddo
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end
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end
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