---
name: "sc_TCSCF"
section: "3"
platform: "linux"
package: "libsc-doc"
version: "2.3.1-22"
release: "Debian 12 (Bookworm)"
platforms: ["linux"]
url: "https://new.carta.tech/sc_TCSCF"
---

# sc\_TCSCF(3)

## NAME

sc::TCSCF

## SYNOPSIS

Inherits **sc::SCF**.

Inherited by **sc::TCHF**.

### Public Member Functions

**TCSCF** (**StateIn** &)\
 **TCSCF** (const **Ref**\< **KeyVal** \> &)\
 void **save\_data\_state** (**StateOut** &)\
 Save the base classes (with save\_data\_state) and the members in the same order that the **StateIn** CTOR initializes them.  void **print** (std::ostream &o=**ExEnv::out0**()) const\
 Print information about the object.  double **occupation** (int ir, int vectornum)\
 Returns the occupation.  double **alpha\_occupation** (int irrep, int vectornum)\
 Returns the alpha occupation.  double **beta\_occupation** (int irrep, int vectornum)\
 Returns the beta occupation.  int **n\_fock\_matrices** () const\
 **RefSymmSCMatrix** **fock** (int)\
 **RefSymmSCMatrix** **effective\_fock** ()\
 **RefSymmSCMatrix** **density** ()\
 Returns the **SO** density.  **RefSymmSCMatrix** **alpha\_density** ()\
 Return alpha electron densities in the **SO** basis.  **RefSymmSCMatrix** **beta\_density** ()\
 Return beta electron densities in the **SO** basis.  void **symmetry\_changed** ()\
 Call this if you have changed the molecular symmetry of the molecule contained by this **MolecularEnergy**.  int **spin\_polarized** ()\
 Return 1 if the alpha density is not equal to the beta density.

### Protected Member Functions

void **set\_occupations** (const **RefDiagSCMatrix** &evals)\
 void **init\_vector** ()\
 void **done\_vector** ()\
 void **reset\_density** ()\
 double **new\_density** ()\
 double **scf\_energy** ()\
 **Ref**\< **SCExtrapData** \> **extrap\_data** ()\
 void **init\_gradient** ()\
 void **done\_gradient** ()\
 **RefSymmSCMatrix** **lagrangian** ()\
 **RefSymmSCMatrix** **gradient\_density** ()\
 void **init\_hessian** ()\
 void **done\_hessian** ()\

### Protected Attributes

int **user\_occupations\_**\
 int **tndocc\_**\
 int **nirrep\_**\
 int \* **ndocc\_**\
 int **osa\_**\
 int **osb\_**\
 double **occa\_**\
 double **occb\_**\
 double **ci1\_**\
 double **ci2\_**\
 **ResultRefSymmSCMatrix** **focka\_**\
 **ResultRefSymmSCMatrix** **fockb\_**\
 **ResultRefSymmSCMatrix** **ka\_**\
 **ResultRefSymmSCMatrix** **kb\_**\
 **RefSymmSCMatrix** **cl\_dens\_**\
 **RefSymmSCMatrix** **cl\_dens\_diff\_**\
 **RefSymmSCMatrix** **op\_densa\_**\
 **RefSymmSCMatrix** **op\_densa\_diff\_**\
 **RefSymmSCMatrix** **op\_densb\_**\
 **RefSymmSCMatrix** **op\_densb\_diff\_**\
 **RefSymmSCMatrix** **ao\_gmata\_**\
 **RefSymmSCMatrix** **ao\_gmatb\_**\
 **RefSymmSCMatrix** **ao\_ka\_**\
 **RefSymmSCMatrix** **ao\_kb\_**\
 **RefSymmSCMatrix** **cl\_hcore\_**\

### Additional Inherited Members

## Member Function Documentation

### RefSymmSCMatrix sc::TCSCF::alpha\_density ()` [virtual]`

Return alpha electron densities in the **SO** basis.

Reimplemented from **sc::Wavefunction**.

### double sc::TCSCF::alpha\_occupation (int irrep, int vectornum)` [virtual]`

Returns the alpha occupation. The irreducible representation and the vector number within that representation are given as arguments.

Reimplemented from **sc::OneBodyWavefunction**.

### RefSymmSCMatrix sc::TCSCF::beta\_density ()` [virtual]`

Return beta electron densities in the **SO** basis.

Reimplemented from **sc::Wavefunction**.

### double sc::TCSCF::beta\_occupation (int irrep, int vectornum)` [virtual]`

Returns the beta occupation. The irreducible representation and the vector number within that representation are given as arguments.

Reimplemented from **sc::OneBodyWavefunction**.

### RefSymmSCMatrix sc::TCSCF::density ()` [virtual]`

Returns the **SO** density.

Implements **sc::Wavefunction**.

### void sc::TCSCF::done\_gradient ()` [protected]`, ` [virtual]`

Implements **sc::SCF**.

### void sc::TCSCF::done\_hessian ()` [protected]`, ` [virtual]`

Implements **sc::SCF**.

### void sc::TCSCF::done\_vector ()` [protected]`, ` [virtual]`

Implements **sc::SCF**.

### RefSymmSCMatrix sc::TCSCF::effective\_fock ()` [virtual]`

Implements **sc::SCF**.

### Ref\< SCExtrapData \> sc::TCSCF::extrap\_data ()` [protected]`, ` [virtual]`

Implements **sc::SCF**.

### RefSymmSCMatrix sc::TCSCF::fock (int)` [virtual]`

Implements **sc::SCF**.

### RefSymmSCMatrix sc::TCSCF::gradient\_density ()` [protected]`, ` [virtual]`

Implements **sc::SCF**.

### void sc::TCSCF::init\_gradient ()` [protected]`, ` [virtual]`

Implements **sc::SCF**.

### void sc::TCSCF::init\_hessian ()` [protected]`, ` [virtual]`

Implements **sc::SCF**.

### void sc::TCSCF::init\_vector ()` [protected]`, ` [virtual]`

Implements **sc::SCF**.

### RefSymmSCMatrix sc::TCSCF::lagrangian ()` [protected]`, ` [virtual]`

Implements **sc::SCF**.

### int sc::TCSCF::n\_fock\_matrices () const` [virtual]`

Implements **sc::SCF**.

### double sc::TCSCF::new\_density ()` [protected]`, ` [virtual]`

Implements **sc::SCF**.

### double sc::TCSCF::occupation (int irrep, int vectornum)` [virtual]`

Returns the occupation. The irreducible representation and the vector number within that representation are given as arguments.

Implements **sc::OneBodyWavefunction**.

### void sc::TCSCF::print (std::ostream & = ExEnv::out0`()`) const` [virtual]`

Print information about the object.

Reimplemented from **sc::SCF**.

### void sc::TCSCF::reset\_density ()` [protected]`, ` [virtual]`

Implements **sc::SCF**.

### void sc::TCSCF::save\_data\_state (StateOut &)` [virtual]`

Save the base classes (with save\_data\_state) and the members in the same order that the **StateIn** CTOR initializes them. This must be implemented by the derived class if the class has data.

Reimplemented from **sc::SCF**.

### double sc::TCSCF::scf\_energy ()` [protected]`, ` [virtual]`

Implements **sc::SCF**.

### void sc::TCSCF::set\_occupations (const RefDiagSCMatrix & evals)` [protected]`, ` [virtual]`

Implements **sc::SCF**.

### int sc::TCSCF::spin\_polarized ()` [virtual]`

Return 1 if the alpha density is not equal to the beta density.

Implements **sc::Wavefunction**.

### void sc::TCSCF::symmetry\_changed ()` [virtual]`

Call this if you have changed the molecular symmetry of the molecule contained by this **MolecularEnergy**.

Reimplemented from **sc::SCF**.

## Author

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