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(git:6344619)
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(git:6344619)
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Public Member Functions | |
| pure subroutine | apply_cartesian_operator_pair_real (source, values, map_first, map_second, components, derivative, exponents, right, work, origin) |
| Apply an ordered pair of coordinate or derivative ladders to integral blocks. Maps describe source-to-work and work-to-output transformations. The first result is reused for all requested second axes. On the same basis function the resulting operator product is O_first O_second: the second operator acts on the Gaussian first. A derivative represents minus the electronic gradient, equal to a basis-center derivative on an unmodified Gaussian. Exponents and supplied origins are fixed coefficients; total center derivatives of coordinate prefactors require their parameter dependence to be accounted for by the caller. | |
| pure subroutine | apply_cartesian_operator_pair_complex (source, values, map_first, map_second, components, derivative, exponents, right, work, origin) |
| Apply an ordered pair of coordinate or derivative ladders to integral blocks. Maps describe source-to-work and work-to-output transformations. The first result is reused for all requested second axes. On the same basis function the resulting operator product is O_first O_second: the second operator acts on the Gaussian first. A derivative represents minus the electronic gradient, equal to a basis-center derivative on an unmodified Gaussian. Exponents and supplied origins are fixed coefficients; total center derivatives of coordinate prefactors require their parameter dependence to be accounted for by the caller. | |
Definition at line 31 of file ai_cartesian_operators.F.
| pure subroutine ai_cartesian_operators::apply_cartesian_operator_pair::apply_cartesian_operator_pair_real | ( | real (kind=dp), dimension(:, :), intent(in) | source, |
| real (kind=dp), dimension(:, :, :), intent(out) | values, | ||
| integer, dimension(:, :, :), intent(in) | map_first, | ||
| integer, dimension(:, :, :), intent(in) | map_second, | ||
| integer, dimension(:, :), intent(in) | components, | ||
| logical, dimension(2), intent(in) | derivative, | ||
| real(kind=dp), dimension(2), intent(in) | exponents, | ||
| logical, dimension(2), intent(in) | right, | ||
| real (kind=dp), dimension(:, :), intent(inout) | work, | ||
| real(kind=dp), dimension(3, 2), intent(in), optional | origin ) |
Apply an ordered pair of coordinate or derivative ladders to integral blocks. Maps describe source-to-work and work-to-output transformations. The first result is reused for all requested second axes. On the same basis function the resulting operator product is O_first O_second: the second operator acts on the Gaussian first. A derivative represents minus the electronic gradient, equal to a basis-center derivative on an unmodified Gaussian. Exponents and supplied origins are fixed coefficients; total center derivatives of coordinate prefactors require their parameter dependence to be accounted for by the caller.
| source | integral block including all required raised and lowered functions |
| values | transformed components in the order specified by components |
| map_first | first maps, indexed by map entry, output function and axis |
| map_second | second maps into work, with the same axis convention |
| components | first and second map-axis indices; use a single map axis for a 1D table |
| derivative | select a derivative instead of coordinate multiplication for each step |
| exponents | Gaussian exponents for the two steps, unused for coordinate multiplication |
| right | select columns instead of rows for each step |
| work | intermediate block, retained after the last requested first axis |
| origin | optional center-to-reference displacements indexed by map axis and step; defaults to zero |
Definition at line 147 of file ai_cartesian_operators.F.
| pure subroutine ai_cartesian_operators::apply_cartesian_operator_pair::apply_cartesian_operator_pair_complex | ( | complex (kind=dp), dimension(:, :), intent(in) | source, |
| complex (kind=dp), dimension(:, :, :), intent(out) | values, | ||
| integer, dimension(:, :, :), intent(in) | map_first, | ||
| integer, dimension(:, :, :), intent(in) | map_second, | ||
| integer, dimension(:, :), intent(in) | components, | ||
| logical, dimension(2), intent(in) | derivative, | ||
| real(kind=dp), dimension(2), intent(in) | exponents, | ||
| logical, dimension(2), intent(in) | right, | ||
| complex (kind=dp), dimension(:, :), intent(inout) | work, | ||
| real(kind=dp), dimension(3, 2), intent(in), optional | origin ) |
Apply an ordered pair of coordinate or derivative ladders to integral blocks. Maps describe source-to-work and work-to-output transformations. The first result is reused for all requested second axes. On the same basis function the resulting operator product is O_first O_second: the second operator acts on the Gaussian first. A derivative represents minus the electronic gradient, equal to a basis-center derivative on an unmodified Gaussian. Exponents and supplied origins are fixed coefficients; total center derivatives of coordinate prefactors require their parameter dependence to be accounted for by the caller.
| source | integral block including all required raised and lowered functions |
| values | transformed components in the order specified by components |
| map_first | first maps, indexed by map entry, output function and axis |
| map_second | second maps into work, with the same axis convention |
| components | first and second map-axis indices; use a single map axis for a 1D table |
| derivative | select a derivative instead of coordinate multiplication for each step |
| exponents | Gaussian exponents for the two steps, unused for coordinate multiplication |
| right | select columns instead of rows for each step |
| work | intermediate block, retained after the last requested first axis |
| origin | optional center-to-reference displacements indexed by map axis and step; defaults to zero |
Definition at line 243 of file ai_cartesian_operators.F.
1.15.0