mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-24 12:33:30 +01:00
42 lines
1.8 KiB
Fortran
42 lines
1.8 KiB
Fortran
program fit_1s_basis
|
|
implicit none
|
|
provide lmax_too_big
|
|
integer :: i,j
|
|
print*,'////////////////////////////////////////////////////'
|
|
print*,'////////////////////////////////////////////////////'
|
|
print*,'Fitting the original basis set on uncontracted s only functions '
|
|
print*,'WARNING :: works for now with only P functions at most !!'
|
|
print*,'WARNING :: otherwise it will stop '
|
|
print*,'Writting the results in the extra_nuclei and ao_extra_basis folders of EZFIO'
|
|
print*,'New number of atomic functions : '
|
|
print*,'n_func_tot = ',n_func_tot
|
|
|
|
print*,'extra_fictious_nucl = ',extra_fictious_nucl
|
|
do i = 1, extra_fictious_nucl
|
|
print*,list_fict_nucl(i)
|
|
enddo
|
|
print*,''
|
|
print*,''
|
|
do i = 1, nucl_num
|
|
print*,list_real_nucl(i)
|
|
enddo
|
|
call ezfio_set_extra_nuclei_extra_nucl_num(new_nucl_num)
|
|
call ezfio_set_extra_nuclei_extra_nucl_fictious_num(extra_fictious_nucl)
|
|
call ezfio_set_extra_nuclei_extra_nucl_real_num(nucl_num)
|
|
call ezfio_set_extra_nuclei_extra_nucl_fictious_list(list_fict_nucl)
|
|
call ezfio_set_extra_nuclei_extra_nucl_real_list(list_real_nucl)
|
|
call ezfio_set_extra_nuclei_extra_nucl_real_fictious_list(extra_nucl_real_fictious_list_prov)
|
|
call ezfio_set_extra_nuclei_extra_nucl_charge(new_nucl_charge_1s)
|
|
call ezfio_set_extra_nuclei_extra_nucl_coord(new_nucl_coord_1s)
|
|
call ezfio_set_extra_nuclei_extra_nucl_label(new_nucl_label_1s)
|
|
!
|
|
call ezfio_set_ao_extra_basis_ao_extra_num(n_func_tot)
|
|
call ezfio_set_ao_extra_basis_ao_extra_center(ao_extra_center)
|
|
call ezfio_set_ao_extra_basis_ao_extra_nucl(new_ao_nucl_1s)
|
|
call ezfio_set_ao_extra_basis_ao_extra_prim_num(new_ao_prim_num_1s)
|
|
call ezfio_set_ao_extra_basis_ao_extra_coef(new_ao_coef_1s)
|
|
call ezfio_set_ao_extra_basis_ao_extra_expo(new_ao_expo_1s)
|
|
call ezfio_set_ao_extra_basis_ao_extra_power(new_ao_power_1s)
|
|
end
|
|
|