mirror of
https://gitlab.com/scemama/eplf
synced 2024-08-17 01:51:49 +02:00
54 lines
1.4 KiB
Fortran
54 lines
1.4 KiB
Fortran
program debug
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implicit none
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PROVIDE ao_prim_num_max
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integer :: i,j
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integer :: k
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print *, ''
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print *, 'Occupation numbers'
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do k=1,mo_num
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print *, k, mo_occ(k)
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enddo
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read(*,*) i,j
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print *, ''
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do k=1,nucl_num
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print *, nucl_coord(k,:)
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enddo
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print *, ''
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print *, 'AO ', i
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print *, 'prim num:', ao_prim_num(i)
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print *, 'powers :', ao_power(i,:)
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print *, 'center :', ao_nucl(i)
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print *, 'expo / coef'
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do k=1,ao_prim_num(i)
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print *, ao_expo(k,i), ao_coef(k,i)
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enddo
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print *, ''
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print *, 'AO ', j
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print *, 'prim num:', ao_prim_num(j)
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print *, 'powers :', ao_power(j,:)
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print *, 'center :', ao_nucl(j)
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print *, 'expo / coef'
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do k=1,ao_prim_num(j)
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print *, ao_expo(k,j), ao_coef(k,j)
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enddo
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double precision :: ao_overlap, ao_overlap_numeric
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print *, ''
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print *, 'Overlap integral :', ao_overlap(i,j)
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print *, 'Overlap integral N :', ao_overlap_numeric(i,j)
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double precision :: ao_eplf_integral, ao_eplf_integral_numeric
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print *, ''
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print *, 'EPLF gamma : ', eplf_gamma
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print *, 'EPLF integral :', ao_eplf_integral(i,j,eplf_gamma,point)
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print *, 'EPLF integral N :', ao_eplf_integral_numeric(i,j,eplf_gamma,point)
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print *, ''
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print *, 'EPLF grid Npoints :', grid_eplf_x_num, grid_eplf_y_num, grid_eplf_z_num
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print *, 'EPLF grid step :', grid_eplf_step(:)
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print *, 'EPLF grid origin :', grid_eplf_origin(:)
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end
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