mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-26 07:02:14 +02:00
51 lines
1.4 KiB
Fortran
51 lines
1.4 KiB
Fortran
program pouet
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implicit none
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integer :: i,j,k
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double precision :: r(3)
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double precision, allocatable :: aos_array(:),mos_array(:),ao_ortho_array(:)
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allocate(aos_array(ao_num),mos_array(mo_tot_num), ao_ortho_array(ao_num))
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integer :: nx,ny
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double precision :: interval_x
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double precision :: xmin,xmax
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double precision :: dx
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double precision :: interval_y
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double precision :: ymin,ymax
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double precision :: dy
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double precision :: val_max
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!do i = 1, ao_num
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! write(41,'(100(F16.10,X))'),ao_ortho_canonical_overlap(i,:)
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!enddo
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!stop
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xmin = -4.d0
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xmax = 4.d0
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interval_x = xmax - xmin
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nx = 100
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dx = dabs(interval_x)/dble(nx)
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r = 0.d0
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!r(3) = xmin
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r(1) = xmin
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val_max = 0.d0
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do j = 1, nx
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! call give_all_aos_at_r(r,aos_array)
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call give_all_mos_at_r(r,mos_array)
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write(36,'(100(F16.10,X))') r(1), mos_array(1), mos_array(2), mos_array(3), mos_array(17), mos_array(23)
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!write(36,'(100(F16.10,X))') r(1), mos_array(1), mos_array(2), mos_array(4)
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!write(37,'(100(F16.10,X))') r(1),mos_array(1) * mos_array(2), mos_array(4)*mos_array(2)
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! if(val_max.le.aos_array(1) * aos_array(2) )then
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! val_max = aos_array(1) * aos_array(2)
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! endif
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r(1) += dx
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! r(3) += dx
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enddo
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!write(40,'(100(F16.10,X))')nucl_coord(1,2),nucl_coord(1,3),val_max * 1.5d0
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!write(41,'(100(F16.10,X))')nucl_coord(2,2),nucl_coord(2,3),val_max * 1.5d0
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deallocate(aos_array,mos_array, ao_ortho_array)
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end
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