Collaboration diagram for fermIrrep:

Public Member Functions
	fermIrrep (std::string label_in, int nSpinors, int numAO)

fermIrrep	generate_kramers_pair ()

int	get_num_spinors ()

int	get_num_ao ()

std::string	get_label ()

Public Attributes
std::string	label

std::vector< double >	energies

std::vector< OrbType >	orbtypes

std::vector< std::vector< std::vector< double > > >	spinor_mo_coeffs

Detailed Description

Definition at line 42 of file DiracParser.h.

Constructor & Destructor Documentation

◆ fermIrrep()

fermIrrep	(	std::string	label_in,
		int	nSpinors,
		int	numAO
	)

Definition at line 20 of file DiracParser.cpp.

References energies, orbtypes, spinor_mo_coeffs, and VIRTUAL.

                                                                 : label(label_in)
 {
   energies.resize(nSpinors, 0);
   orbtypes.resize(nSpinors, OrbType::VIRTUAL);
   spinor_mo_coeffs.resize(nSpinors);
   for (int mo = 0; mo < nSpinors; mo++)
   {
     spinor_mo_coeffs[mo].resize(numAO);
     for (int ao = 0; ao < numAO; ao++)
       spinor_mo_coeffs[mo][ao].resize(4, 0);
   }
 }

Member Function Documentation

◆ generate_kramers_pair()

fermIrrep generate_kramers_pair ( )

Definition at line 33 of file DiracParser.cpp.

References energies, get_num_ao(), get_num_spinors(), label, and spinor_mo_coeffs.

 {
   std::string new_label = label;
   assert(label[1] == '1');
   new_label[1] = '2';
   int nspinor  = get_num_spinors();
   int numAO    = get_num_ao();
   fermIrrep kp(new_label, nspinor, numAO);
   kp.energies = energies;
   for (int mo = 0; mo < nspinor; mo++)
   {
     for (int ao = 0; ao < numAO; ao++)
     {
       kp.spinor_mo_coeffs[mo][ao][0] = -spinor_mo_coeffs[mo][ao][2];
       kp.spinor_mo_coeffs[mo][ao][1] = spinor_mo_coeffs[mo][ao][3];
       kp.spinor_mo_coeffs[mo][ao][2] = spinor_mo_coeffs[mo][ao][0];
       kp.spinor_mo_coeffs[mo][ao][3] = -spinor_mo_coeffs[mo][ao][1];
     }
   }
   return kp;
 }