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Fixed hf_energy
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2016edd734
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@ -86,7 +86,7 @@ def save_new_module(path, l_child):
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! TODO : Put the documentation of the program here
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! TODO : Put the documentation of the program here
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END_DOC
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END_DOC
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print *, 'Hello world'
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print *, 'Hello world'
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end
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end
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""")
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""")
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def main(arguments):
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def main(arguments):
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@ -20,6 +20,8 @@ END_PROVIDER
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END_DOC
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END_DOC
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integer :: i,j
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integer :: i,j
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HF_energy = nuclear_repulsion
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HF_energy = nuclear_repulsion
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HF_two_electron_energy = 0.d0
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HF_one_electron_energy = 0.d0
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do j=1,ao_num
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do j=1,ao_num
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do i=1,ao_num
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do i=1,ao_num
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HF_two_electron_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
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HF_two_electron_energy += 0.5d0 * ( ao_two_e_integral_alpha(i,j) * SCF_density_matrix_ao_alpha(i,j) &
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