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https://github.com/LCPQ/quantum_package
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54 lines
1.4 KiB
Fortran
54 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 = nucl_coord(1,1)-6.d0
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xmax = nucl_coord(2,1)+6.d0
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interval_x = xmax - xmin
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!interval_x = nucl_dist(1,3)
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nx = 500
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dx = interval_x/dble(nx)
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!dx = dabs(interval_x)/dble(nx) * 1.d0/sqrt(2.d0)
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r = 0.d0
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r(3) = xmin
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!r(2) = nucl_coord(1,2)
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!r(3) = nucl_coord(1,3)
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!r(1) = nucl_coord(2,1)
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!r(2) = 1.D0
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!r(3) = nucl_coord(2,3)
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double precision :: dr(3)
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!dr = 0.d0
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!dr(1) = -dx
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!dr(3) = dx
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do j = 1, nx+1
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call give_all_mos_at_r(r,mos_array)
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write(37,'(100(F16.10,X))') r(3),mos_array(1)*mos_array(1) , mos_array(2)*mos_array(2), mos_array(1)*mos_array(2)
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write(38,'(100(F16.10,X))') r(3),mos_array(1), mos_array(2), mos_array(1)*mos_array(2)
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! write(38,'(100(F16.10,X))') r(3),mos_array(10), mos_array(2) - 0.029916d0 * mos_array(10),mos_array(2) + 0.029916d0 * mos_array(10)
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r(3) += dx
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! r += dr
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enddo
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deallocate(aos_array,mos_array, ao_ortho_array)
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end
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