mirror of
https://gitlab.com/scemama/eplf
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43 lines
1.1 KiB
Fortran
43 lines
1.1 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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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 :: eplf_integral, eplf_integral_numeric
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print *, ''
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print *, 'EPLF gamma : ', eplf_gamma
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print *, 'EPLF integral :', eplf_integral(i,j,eplf_gamma,point)
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print *, 'EPLF integral N :', eplf_integral_numeric(i,j,eplf_gamma,point)
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end
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