mirror of https://gitlab.com/scemama/eplf
54 lines
1.4 KiB
Fortran
54 lines
1.4 KiB
Fortran
program debug
|
|
implicit none
|
|
PROVIDE ao_prim_num_max
|
|
integer :: i,j
|
|
integer :: k
|
|
print *, ''
|
|
print *, 'Occupation numbers'
|
|
do k=1,mo_num
|
|
print *, k, mo_occ(k)
|
|
enddo
|
|
read(*,*) i,j
|
|
|
|
print *, ''
|
|
do k=1,nucl_num
|
|
print *, nucl_coord(k,:)
|
|
enddo
|
|
print *, ''
|
|
print *, 'AO ', i
|
|
print *, 'prim num:', ao_prim_num(i)
|
|
print *, 'powers :', ao_power(i,:)
|
|
print *, 'center :', ao_nucl(i)
|
|
print *, 'expo / coef'
|
|
do k=1,ao_prim_num(i)
|
|
print *, ao_expo(k,i), ao_coef(k,i)
|
|
enddo
|
|
|
|
print *, ''
|
|
print *, 'AO ', j
|
|
print *, 'prim num:', ao_prim_num(j)
|
|
print *, 'powers :', ao_power(j,:)
|
|
print *, 'center :', ao_nucl(j)
|
|
print *, 'expo / coef'
|
|
do k=1,ao_prim_num(j)
|
|
print *, ao_expo(k,j), ao_coef(k,j)
|
|
enddo
|
|
|
|
double precision :: ao_overlap, ao_overlap_numeric
|
|
print *, ''
|
|
print *, 'Overlap integral :', ao_overlap(i,j)
|
|
print *, 'Overlap integral N :', ao_overlap_numeric(i,j)
|
|
|
|
double precision :: ao_eplf_integral, ao_eplf_integral_numeric
|
|
print *, ''
|
|
print *, 'EPLF gamma : ', eplf_gamma
|
|
print *, 'EPLF integral :', ao_eplf_integral(i,j,eplf_gamma,point)
|
|
print *, 'EPLF integral N :', ao_eplf_integral_numeric(i,j,eplf_gamma,point)
|
|
|
|
print *, ''
|
|
print *, 'EPLF grid Npoints :', grid_eplf_x_num, grid_eplf_y_num, grid_eplf_z_num
|
|
print *, 'EPLF grid step :', grid_eplf_step(:)
|
|
print *, 'EPLF grid origin :', grid_eplf_origin(:)
|
|
|
|
end
|