#include <dma_driver.h>

Collaboration diagram for occ::driver::DMADriver::DMAOutput:

Public Attributes
occ::dma::DMAResult	result

occ::dma::DMASites	sites

occ::dma::Mult	total
	Total multipoles about the origin of the analysis frame.

occ::Mat3	rotation {occ::Mat3::Identity()}
	Composite transform taking the input wavefunction frame to the frame everything above is expressed in: x_analysis = rotation * x_input + translation.

occ::Vec3	translation {occ::Vec3::Zero()}

std::string	axis_method {"none"}
	Axis method that actually ran, which is not always the one asked for (–write-csp-input promotes "none" to "moi").

std::vector< int >	axis_atoms

Member Data Documentation

◆ axis_atoms

std::vector<int> occ::driver::DMADriver::DMAOutput::axis_atoms

std::string occ::driver::DMADriver::DMAOutput::axis_method {"none"}

Axis method that actually ran, which is not always the one asked for (–write-csp-input promotes "none" to "moi").

occ::dma::DMAResult occ::driver::DMADriver::DMAOutput::result

occ::Mat3 occ::driver::DMADriver::DMAOutput::rotation {occ::Mat3::Identity()}

Composite transform taking the input wavefunction frame to the frame everything above is expressed in: x_analysis = rotation * x_input + translation.

Translation is in Bohr.

occ::dma::DMASites occ::driver::DMADriver::DMAOutput::sites

occ::dma::Mult occ::driver::DMADriver::DMAOutput::total

Total multipoles about the origin of the analysis frame.

Computed with the same sites as result, so it is consistent with it – do not recompute this from a separately loaded wavefunction.

occ::Vec3 occ::driver::DMADriver::DMAOutput::translation {occ::Vec3::Zero()}

The documentation for this struct was generated from the following file: