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https://github.com/LCPQ/quantum_package
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75 lines
2.4 KiB
Fortran
75 lines
2.4 KiB
Fortran
BEGIN_PROVIDER [ double precision , ao_value_at_nucl, (ao_num,nucl_num) ]
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implicit none
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BEGIN_DOC
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! Values of the atomic orbitals at the nucleus
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END_DOC
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integer :: i,j,k
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double precision :: x,y,z,expo,poly, r2
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do k=1,nucl_num
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do i=1,ao_num
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ao_value_at_nucl(i,k) = 0.d0
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x = nucl_coord(ao_nucl(i),1) - nucl_coord(k,1)
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y = nucl_coord(ao_nucl(i),2) - nucl_coord(k,2)
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z = nucl_coord(ao_nucl(i),3) - nucl_coord(k,3)
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poly = x**(ao_power(i,1)) * y**(ao_power(i,2)) * z**(ao_power(i,3))
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if (poly == 0.d0) cycle
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r2 = (x*x) + (y*y) + (z*z)
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do j=1,ao_prim_num(i)
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expo = ao_expo_ordered_transp(j,i)*r2
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if (expo > 40.d0) cycle
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ao_value_at_nucl(i,k) = ao_value_at_nucl(i,k) + &
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ao_coef_normalized_ordered_transp(j,i) * &
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dexp(-expo)
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enddo
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ao_value_at_nucl(i,k) *= poly
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, ao_ortho_value_at_nucl, (ao_num,nucl_num) ]
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implicit none
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BEGIN_DOC
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! Values of the molecular orbitals at the nucleus
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END_DOC
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call dgemm('T','N',ao_num,nucl_num,ao_num,1.d0, &
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ao_ortho_canonical_coef, size(ao_ortho_canonical_coef,1), &
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ao_value_at_nucl, size(ao_value_at_nucl,1), &
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0.d0, ao_ortho_value_at_nucl,size(ao_ortho_value_at_nucl,1))
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, mo_value_at_nucl, (mo_tot_num,nucl_num) ]
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implicit none
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BEGIN_DOC
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! Values of the molecular orbitals at the nucleus
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END_DOC
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call dgemm('T','N',mo_tot_num,nucl_num,ao_num,1.d0, &
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mo_coef, size(mo_coef,1), &
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ao_value_at_nucl, size(ao_value_at_nucl,1), &
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0.d0, mo_value_at_nucl, size(mo_value_at_nucl,1))
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END_PROVIDER
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BEGIN_PROVIDER [ double precision , slater_value_at_nucl, (nucl_num,nucl_num) ]
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implicit none
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BEGIN_DOC
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! Values of the Slater orbitals (1) at the nucleus (2)
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END_DOC
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integer :: i,j,k
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double precision :: x,y,z,expo,poly, r
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do k=1,nucl_num
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do i=1,nucl_num
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x = nucl_coord(i,1) - nucl_coord(k,1)
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y = nucl_coord(i,2) - nucl_coord(k,2)
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z = nucl_coord(i,3) - nucl_coord(k,3)
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expo = slater_expo(i) * dsqrt((x*x) + (y*y) + (z*z))
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slater_value_at_nucl(i,k) = dexp(-expo) * slater_normalization(i)
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enddo
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enddo
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END_PROVIDER
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