mpqc::util Namespace Reference

Functions
template<typename T >
void	print_davidson_energy_iteration (std::size_t iter, const EigenVector< T > &delta_e, const EigenVector< T > &error, const EigenVector< T > &eig, double time1, double time2)
	print excitation energy at each iteration More...
template<typename T >
void	print_single_state_davidson_energy_iteration (std::size_t iter, const T &delta_e, const T &error, const T &eig, double time1, double time2)
	print excitation energy at each iteration More...
template<typename T , typename Idx >
void	print_cis_dominant_elements (std::vector< std::pair< T, Idx >> &dominants)
	print dominant index and element in cis vector, with index ordered as i,a More...
template<typename T , typename Idx >
void	print_t1_dominant_elements (std::vector< std::pair< T, Idx >> &dominants)
	print dominant index and element in t1, with index ordered as a, i More...
template<typename T , typename Idx >
void	print_t1_for_ip (std::vector< std::pair< T, Idx >> &dominants)
	print dominant index and element in t1 More...
template<typename T , typename Idx >
void	print_t1_for_ea (std::vector< std::pair< T, Idx >> &dominants)
	print dominant index and element in t1 More...
template<typename T , typename Idx >
void	print_t2_dominant_elements (std::vector< std::pair< T, Idx >> &dominants)
	print dominant index and element in t2, with index ordered as a,b,i,j More...
template<typename T >
void	print_excitation_energy (const EigenVector< T > &eig, bool triplets)
	print excitation energy with different unit More...

Function Documentation

print_cis_dominant_elements()

template<typename T , typename Idx >

void mpqc::util::print_cis_dominant_elements ( std::vector< std::pair< T, Idx >> &  dominants )

inline

print dominant index and element in cis vector, with index ordered as i,a

print_davidson_energy_iteration()

template<typename T >

void mpqc::util::print_davidson_energy_iteration ( std::size_t  iter, const EigenVector< T > &  delta_e, const EigenVector< T > &  error, const EigenVector< T > &  eig, double  time1, double  time2  )

inline

print excitation energy at each iteration

print_excitation_energy()

template<typename T >

void mpqc::util::print_excitation_energy ( const EigenVector< T > &  eig, bool  triplets  )

inline

print excitation energy with different unit

print_single_state_davidson_energy_iteration()

template<typename T >

void mpqc::util::print_single_state_davidson_energy_iteration ( std::size_t  iter, const T &  delta_e, const T &  error, const T &  eig, double  time1, double  time2  )

inline

print excitation energy at each iteration

print_t1_dominant_elements()

template<typename T , typename Idx >

void mpqc::util::print_t1_dominant_elements ( std::vector< std::pair< T, Idx >> &  dominants )

inline

print dominant index and element in t1, with index ordered as a, i

print_t1_for_ea()

template<typename T , typename Idx >

void mpqc::util::print_t1_for_ea ( std::vector< std::pair< T, Idx >> &  dominants )

inline

print dominant index and element in t1

print_t1_for_ip()

template<typename T , typename Idx >

void mpqc::util::print_t1_for_ip ( std::vector< std::pair< T, Idx >> &  dominants )

inline

print dominant index and element in t1

print_t2_dominant_elements()

template<typename T , typename Idx >

void mpqc::util::print_t2_dominant_elements ( std::vector< std::pair< T, Idx >> &  dominants )

inline

print dominant index and element in t2, with index ordered as a,b,i,j