mirror of https://gitlab.com/scemama/eplf
108 lines
3.5 KiB
Fortran
108 lines
3.5 KiB
Fortran
BEGIN_PROVIDER [ real, ao_axis_power_p, (-2:ao_power_max,3,nucl_num) ]
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implicit none
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BEGIN_DOC
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! Evaluation of power of x, y, z at the current point for each
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! nucleus. Negative power -> 0.
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END_DOC
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integer :: i,k,l
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do i=1,nucl_num
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do l=1,3
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ao_axis_power_p(-2,l,i) = 0.
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ao_axis_power_p(-1,l,i) = 0.
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ao_axis_power_p(0,l,i) = 0.
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ao_axis_power_p(0,l,i) = 1.
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do k=1,ao_power_max_nucl(i,l)
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ao_axis_power_p(k,l,i) = point_nucl_dist_vec(i,l)*ao_axis_power_p(k-1,l,i)
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enddo
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ real, ao_axis_p, (ao_num) ]
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implicit none
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include 'types.F'
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BEGIN_DOC
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! Cartesian polynomial part of the atomic orbitals.
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END_DOC
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integer :: i
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do i=1,ao_num
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ao_axis_p(i) &
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= ao_axis_power_p( ao_power(i,1) , 1 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power(i,2) , 2 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power(i,3) , 3 , ao_nucl(i) )
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ real, ao_axis_grad_p, (ao_num,3) ]
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implicit none
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include 'types.F'
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BEGIN_DOC
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! Gradients of the cartesian polynomial part of the atomic orbitals.
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END_DOC
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integer :: i, l
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real:: real_of_int(-1:10)
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data real_of_int /0.,0.,1.,2.,3.,4.,5.,6.,7.,8.,9.,10./
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do i=1,ao_num
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ao_axis_grad_p(i,1) = real_of_int(ao_power(i,1)) &
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* ao_axis_power_p( ao_power(i,1)-1, 1 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power(i,2) , 2 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power(i,3) , 3 , ao_nucl(i) )
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enddo
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do i=1,ao_num
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ao_axis_grad_p(i,2) = real_of_int(ao_power(i,2)) &
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* ao_axis_power_p( ao_power(i,1) , 1 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power(i,2)-1, 2 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power(i,3) , 3 , ao_nucl(i) )
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enddo
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do i=1,ao_num
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ao_axis_grad_p(i,3) = real_of_int(ao_power(i,3)) &
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* ao_axis_power_p( ao_power(i,1) , 1 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power(i,2) , 2 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power(i,3)-1, 3 , ao_nucl(i) )
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ real, ao_axis_lapl_p, (ao_num) ]
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implicit none
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include 'types.F'
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BEGIN_DOC
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! Laplacian of the cartesian atomic orbitals
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END_DOC
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integer :: i, j, l
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do i=1,ao_num
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real:: real_of_int(-2:10)
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data real_of_int /0.,0.,0.,1.,2.,3.,4.,5.,6.,7.,8.,9.,10./
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ao_axis_lapl_p(i) &
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= real_of_int(ao_power(i,1)) &
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* real_of_int(ao_power(i,1)-1) &
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* ao_axis_power_p( ao_power(i,1)-2, 1 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power(i,2) , 2 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power(i,3) , 3 , ao_nucl(i) ) &
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+ real_of_int(ao_power(i,2)) &
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* real_of_int(ao_power(i,2)-1) &
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* ao_axis_power_p( ao_power(i,1) , 1 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power(i,2)-2, 2 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power(i,3) , 3 , ao_nucl(i) ) &
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+ real_of_int(ao_power(i,3)) &
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* real_of_int(ao_power(i,3)-1) &
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* ao_axis_power_p( ao_power(i,1) , 1 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power(i,2) , 2 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power(i,3)-2, 3 , ao_nucl(i) )
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enddo
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END_PROVIDER
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