mirror of
https://gitlab.com/scemama/qmcchem.git
synced 2024-06-02 11:25:18 +02:00
290 lines
7.6 KiB
Fortran
290 lines
7.6 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_transp(1,i) , 1 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power_transp(2,i) , 2 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power_transp(3,i) , 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_transp(1,i)) &
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* ao_axis_power_p( ao_power_transp(1,i)-1, 1 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power_transp(2,i) , 2 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power_transp(3,i) , 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_transp(2,i)) &
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* ao_axis_power_p( ao_power_transp(1,i) , 1 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power_transp(2,i)-1, 2 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power_transp(3,i) , 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_transp(3,i)) &
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* ao_axis_power_p( ao_power_transp(1,i) , 1 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power_transp(2,i) , 2 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power_transp(3,i)-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_transp(1,i)) &
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* real_of_int(ao_power_transp(1,i)-1) &
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* ao_axis_power_p( ao_power_transp(1,i)-2, 1 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power_transp(2,i) , 2 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power_transp(3,i) , 3 , ao_nucl(i) ) &
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+ real_of_int(ao_power_transp(2,i)) &
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* real_of_int(ao_power_transp(2,i)-1) &
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* ao_axis_power_p( ao_power_transp(1,i) , 1 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power_transp(2,i)-2, 2 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power_transp(3,i) , 3 , ao_nucl(i) ) &
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+ real_of_int(ao_power_transp(3,i)) &
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* real_of_int(ao_power_transp(3,i)-1) &
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* ao_axis_power_p( ao_power_transp(1,i) , 1 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power_transp(2,i) , 2 , ao_nucl(i) ) &
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* ao_axis_power_p( ao_power_transp(3,i)-2, 3 , ao_nucl(i) )
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ real, ao_value_p, (ao_num) ]
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implicit none
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BEGIN_DOC
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! Values 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_value_p(i) = ao_oneD_p(i) * ao_axis_p(i)
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ real, ao_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 atomic orbitals
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END_DOC
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integer :: i,l
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do l=1,3
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do i=1,ao_num
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ao_grad_p(i,l) = ao_oneD_p(i) * ao_axis_grad_p(i,l)
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enddo
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do i=1,ao_num
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ao_grad_p(i,l) = ao_grad_p(i,l) + ao_oneD_grad_p(i,l) * ao_axis_p(i)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ real, ao_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 atomic orbitals
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END_DOC
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integer :: i,l
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do i=1,ao_num
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ao_lapl_p(i) = ao_oneD_p(i) * ao_axis_lapl_p(i)
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enddo
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do i=1,ao_num
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ao_lapl_p(i) = ao_lapl_p(i) + ao_oneD_lapl_p(i) * ao_axis_p(i)
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enddo
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do l=1,3
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do i=1,ao_num
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ao_lapl_p(i) = ao_lapl_p(i) + 2.*ao_oneD_grad_p(i,l) * ao_axis_grad_p(i,l)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ real, ao_oneD_prim_p, (ao_num,ao_prim_num_max) ]
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implicit none
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include '../types.F'
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BEGIN_DOC
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! Exponentials of the primitive AOs
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END_DOC
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integer :: i, k
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real :: r2, rtemp
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! Compute alpha*r or alpha*r^2
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do i=1,ao_num
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r2 = point_nucl_dist(ao_nucl(i))*point_nucl_dist(ao_nucl(i))
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do k=1,ao_prim_num_max
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ao_oneD_prim_p(i,k) = r2
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enddo
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enddo
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! Compute exp(-alpha*r) or exp(-alpha*r^2)
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do i=1,ao_num
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do k=1,ao_prim_num(i)
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ao_oneD_prim_p(i,k) = exp(-ao_oneD_prim_p(i,k)*ao_expo(i,k))
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ real, ao_oneD_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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! One-dimensional component of the AOs
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END_DOC
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integer :: i, k
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do i=1,ao_num
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ao_oneD_p(i) = 0.
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enddo
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do k=1,ao_prim_num_max
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do i=1,ao_num
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ao_oneD_p(i) = ao_oneD_p(i) + ao_coef(i,k)*ao_oneD_prim_p(i,k)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ real, ao_oneD_prim_grad_p, (ao_num,ao_prim_num_max,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 one-dimensional component of the primitive AOs
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END_DOC
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integer :: i, k, l
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do l=1,3
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do k=1,ao_prim_num_max
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do i=1,ao_num
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ao_oneD_prim_grad_p(i,k,l) = -2.*point_nucl_dist_vec(ao_nucl(i),l)*ao_expo(i,k)*ao_oneD_prim_p(i,k)
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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_oneD_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 one-dimensional component of the AOs
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END_DOC
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integer :: i, k, l
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do l=1,3
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do i=1,ao_num
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ao_oneD_grad_p(i,l) = 0.
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enddo
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do k=1,ao_prim_num_max
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do i=1,ao_num
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ao_oneD_grad_p(i,l) = ao_oneD_grad_p(i,l) + ao_coef(i,k)*ao_oneD_prim_grad_p(i,k,l)
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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_oneD_prim_lapl_p, (ao_num,ao_prim_num_max) ]
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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 one-dimensional component of the primitive AOs
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END_DOC
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integer :: i, k
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do k=1,ao_prim_num_max
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do i=1,ao_num
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ao_oneD_prim_lapl_p(i,k) = ao_oneD_prim_p(i,k) * ao_expo(i,k) *&
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( 4.*ao_expo(i,k)*point_nucl_dist(ao_nucl(i))**2 - 6. )
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ real, ao_oneD_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 one-dimensional component of the AOs
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END_DOC
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integer :: i, k
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do i=1,ao_num
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ao_oneD_lapl_p(i) = 0.
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enddo
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do k=1,ao_prim_num_max
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do i=1,ao_num
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ao_oneD_lapl_p(i) = ao_oneD_lapl_p(i) + ao_coef(i,k)*ao_oneD_prim_lapl_p(i,k)
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enddo
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enddo
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END_PROVIDER
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