2024-12-11 14:30:42 +01:00
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program fit_1s_basis
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implicit none
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provide lmax_too_big
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2024-12-12 12:32:41 +01:00
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integer :: i,j
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print*,'////////////////////////////////////////////////////'
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print*,'////////////////////////////////////////////////////'
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print*,'Fitting the original basis set on uncontracted s only functions '
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print*,'WARNING :: works for now with only P functions at most !!'
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print*,'WARNING :: otherwise it will stop '
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print*,'Writting the results in the extra_nuclei and ao_extra_basis folders of EZFIO'
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print*,'New number of atomic functions : '
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print*,'n_func_tot = ',n_func_tot
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call ezfio_set_extra_nuclei_extra_nucl_num(new_nucl_num)
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call ezfio_set_extra_nuclei_extra_nucl_charge(new_nucl_charge_1s)
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call ezfio_set_extra_nuclei_extra_nucl_coord(new_nucl_coord_1s)
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call ezfio_set_extra_nuclei_extra_nucl_label(new_nucl_label_1s)
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call ezfio_set_ao_extra_basis_ao_extra_num(n_func_tot)
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call ezfio_set_ao_extra_basis_ao_extra_nucl(new_ao_nucl_1s)
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call ezfio_set_ao_extra_basis_ao_extra_prim_num(new_ao_prim_num_1s)
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call ezfio_set_ao_extra_basis_ao_extra_coef(new_ao_coef_1s)
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call ezfio_set_ao_extra_basis_ao_extra_expo(new_ao_expo_1s)
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call ezfio_set_ao_extra_basis_ao_extra_power(new_ao_power_1s)
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2024-12-11 14:30:42 +01:00
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end
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2024-12-12 12:32:41 +01:00
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