2024-12-06 14:55:44 +01:00
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program pouet
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implicit none
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! call ref_overlap
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2024-12-06 15:05:47 +01:00
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! call ref_pot
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2024-12-06 15:47:48 +01:00
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! call ref_pot_mixed
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! call routine_pot_ne_extra
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! call ref_pot_ne_mixed
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! call ref_pot_ne
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call ref_pot_ne_extra_mixed
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2024-12-06 14:55:44 +01:00
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end
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subroutine ref_overlap
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implicit none
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integer :: i,j
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do i = 1, ao_num
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do j = 1, ao_num
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write(34,*)ao_overlap(j,i)
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enddo
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enddo
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end
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subroutine ref_pot
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implicit none
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integer :: i,j
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double precision :: integral, C_center(3), mu_in
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double precision :: NAI_pol_mult_erf_ao
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C_center(1) = 0.1d0
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C_center(2) = -0.3d0
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C_center(3) = 0.8d0
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mu_in = 1.d10
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do i = 1, ao_num
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do j = 1, ao_num
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integral = NAI_pol_mult_erf_ao(i, j, mu_in, C_center)
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write(34,*)j,i,integral
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enddo
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enddo
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2024-12-06 15:05:47 +01:00
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end
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subroutine ref_pot_mixed
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implicit none
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integer ::i,j
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double precision :: integral, C_center(3), mu_in
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double precision :: NAI_pol_mult_erf_ao
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C_center(1) = 0.1d0
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C_center(2) = -0.3d0
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C_center(3) = 0.8d0
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mu_in = 1.d10
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do i=1, 5
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do j = 6, ao_num
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integral = NAI_pol_mult_erf_ao(i, j, mu_in, C_center)
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write(34,*)integral
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enddo
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enddo
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2024-12-06 14:55:44 +01:00
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end
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2024-12-06 15:47:48 +01:00
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subroutine routine_pot_ne_extra
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implicit none
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integer :: i,j
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double precision :: v_extra_nucl_extra_ao
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do i = 1, ao_num
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do j = 1, ao_num
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write(34,*)ao_integrals_n_e(i,j)
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enddo
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enddo
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end
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subroutine ref_pot_ne_mixed
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implicit none
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integer ::i,j,k
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double precision :: integral
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do i=1, 5
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do j = 6, ao_num
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integral = 0.d0
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do k = 2,2
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integral += ao_integrals_n_e_per_atom(i,j,k) * nucl_charge(k)
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enddo
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write(34,*)integral
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enddo
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enddo
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end
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subroutine ref_pot_ne
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implicit none
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integer ::i,j,k
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double precision :: integral
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do i=6,ao_num
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do j = 6, ao_num
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integral = 0.d0
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do k = 1,1
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integral += ao_integrals_n_e_per_atom(i,j,k) * nucl_charge(k)
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enddo
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write(34,*)integral
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enddo
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enddo
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end
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subroutine ref_pot_ne_extra_mixed
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implicit none
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integer ::i,j,k
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double precision :: integral
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do i=1, 5
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do j = 6, ao_num
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integral = 0.d0
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do k = 1,1
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integral += ao_integrals_n_e_per_atom(i,j,k) * nucl_charge(k)
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enddo
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write(34,*)integral
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enddo
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enddo
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end
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