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150 lines
3.2 KiB
Fortran
150 lines
3.2 KiB
Fortran
program extra_basis_int
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implicit none
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BEGIN_DOC
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! TODO : Put the documentation of the program here
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END_DOC
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! call test_overlap
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! call routine_test_pot_ne
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! call routine_test_pot_ne_mixed
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! call routine_pot_ne_extra
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! call routine_test_pot_ne_mixed
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! call routine_pot_ne
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! call routine_test_pot_ne_extra_mixed
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call routine_test_coul_1s
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end
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subroutine test_overlap
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implicit none
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integer :: i,j
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do i = 1, ao_extra_num
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do j = 1, ao_extra_num
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write(33,*)ao_extra_overlap(j,i)
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enddo
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enddo
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end
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subroutine test_overlap_mixed
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implicit none
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integer :: i,j
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double precision, allocatable :: ao_mixed_overlap(:,:)
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allocate(ao_mixed_overlap(ao_extra_num,ao_num))
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call get_ao_mixed_overlap(extra_nucl_coord,ao_mixed_overlap)
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do i = 1, ao_extra_num
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do j = 1, ao_num
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write(33,*)dabs(ao_extra_overlap_mixed(j,i)-ao_mixed_overlap(i,j))
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write(*,*)ao_extra_overlap_mixed(j,i),ao_mixed_overlap(i,j),dabs(ao_extra_overlap_mixed(j,i)-ao_mixed_overlap(i,j))
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enddo
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enddo
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end
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subroutine routine_test_pot_ne
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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_extra
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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_extra_num
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do j = 1, ao_extra_num
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integral = NAI_pol_mult_erf_ao_extra(i, j, mu_in, C_center)
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write(33,*)j,i,integral
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enddo
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enddo
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end
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subroutine routine_test_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_extra_mixed
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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 j = 1, ao_num
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do i = 1, ao_extra_num
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integral = NAI_pol_mult_erf_ao_extra_mixed(i, j, mu_in, C_center)
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write(33,*)integral
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enddo
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enddo
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end
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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_extra_num
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do j = 1, ao_extra_num
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write(33,*)v_extra_nucl_extra_ao(i,j)
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enddo
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enddo
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end
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subroutine routine_pot_ne
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implicit none
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integer :: i,j
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double precision :: v_nucl_extra_ao
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do i = 1, ao_extra_num
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do j = 1, ao_extra_num
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write(33,*)v_nucl_extra_ao(i,j)
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enddo
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enddo
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end
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subroutine routine_test_pot_ne_mixed
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implicit none
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integer :: i,j
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double precision :: integral,v_extra_nucl_mixed_ao
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do j = 1, ao_num
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do i = 1, ao_extra_num
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integral = v_extra_nucl_mixed_ao(i,j)
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write(33,*)integral
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enddo
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enddo
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end
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subroutine routine_test_pot_ne_extra_mixed
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implicit none
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integer :: i,j
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double precision :: integral,v_nucl_mixed_ao
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do j = 1, ao_num
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do i = 1, ao_extra_num
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integral = v_nucl_mixed_ao(i,j)
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write(33,*)integral
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enddo
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enddo
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end
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subroutine routine_test_coul_1s
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implicit none
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integer :: i,j
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double precision :: r(3) ,mu_in,NAI_pol_mult_erf_ao_extra
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double precision :: ref,new, accu,coul_full_pq_r_1s,v_nucl_extra_ao
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r(1) = 0.d0
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r(2) = 0.5d0
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r(3) = -1.5d0
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r=nucl_coord(1,1:3)
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mu_in = 1.d+10
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accu = 0.d0
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do i = 1, ao_extra_num
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do j = 1, ao_extra_num
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! do i = 1, 1
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! do j = 1, 1
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ref = NAI_pol_mult_erf_ao_extra(i, j, mu_in, r)
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new = coul_full_pq_r_1s(i,j,r,ao_extra_center_1s(1,i),ao_extra_center_1s(1,j))
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! new = v_nucl_extra_ao(i,j)
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accu += dabs(new-ref)
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enddo
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enddo
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print*,'accu = ',accu
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end
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