Psi4
Classes | Enumerations | Functions | Variables
psi::mcscf Namespace Reference

Classes

class  BlockMatrix
 
class  BlockVector
 
class  MatrixBase
 
class  SBlockMatrix
 
class  SBlockVector
 
class  SCF
 
class  VectorBase
 

Enumerations

enum  ReferenceType { rhf, rohf, uhf, tcscf }
 

Functions

SharedWavefunction mcscf (SharedWavefunction, Options &)
 
void C_DGEMM_12 (int m, int n, int k, double alpha, double *A, int nra, double *B, int ncb, double beta, double *C, int ncc)
 
void C_DGEMM_22 (int m, int n, int k, double alpha, double *A, int nca, double *B, int ncb, double beta, double *C, int ncc)
 
void F_DAXPY (int *length, double *a, double *x, int *inc_x, double *y, int *inc_y)
 
void F_DCOPY (int *length, double *x, int *inc_x, double *y, int *inc_y)
 
void F_DGEMM (const char *transa, const char *transb, int *m, int *n, int *k, double *alpha, double *A, int *lda, double *B, int *ldb, double *beta, double *C, int *ldc)
 
void F_DROT (int *ntot, double *x, int *incx, double *y, int *incy, double *cotheta, double *sintheta)
 
void F_DSCAL (int *n, double *alpha, double *vec, int *inc)
 
void F_DGEMV (char *transa, int *m, int *n, double *alpha, double *A, int *lda, double *X, int *inc_x, double *beta, double *Y, int *inc_y)
 
double F_DDOT (int *n, double *x, int *incx, double *y, int *incy)
 
void F_DGEEV (const char *jobvl, const char *jobvr, int *n, double *a, int *lda, double *wr, double *wi, double *vl, int *ldvl, double *vr, int *ldvr, double *work, int *lwork, int *info)
 
void F_DGESV (int *n, int *nrhs, double *A, int *lda, int *ipiv, double *B, int *ldb, int *info)
 
void F_DSYEV (char *JOBZ, char *UPLO, int *N, double *A, int *LDA, double *W, double *WORK, int *LWORK, int *INFO)
 
double dot (BlockMatrix *A, BlockMatrix *B)
 
double dot (MatrixBase *A, MatrixBase *B)
 
void init_psi (Options &options_)
 
void close_psi (Options &options_)
 
double dot (SBlockMatrix &A, SBlockMatrix &B)
 

Variables

MemoryManagermemory_manager = 0
 

Enumeration Type Documentation

Enumerator
rhf 
rohf 
uhf 
tcscf 

Function Documentation

void psi::mcscf::C_DGEMM_12 ( int  m,
int  n,
int  k,
double  alpha,
double *  A,
int  nra,
double *  B,
int  ncb,
double  beta,
double *  C,
int  ncc 
)
void psi::mcscf::C_DGEMM_22 ( int  m,
int  n,
int  k,
double  alpha,
double *  A,
int  nca,
double *  B,
int  ncb,
double  beta,
double *  C,
int  ncc 
)
void psi::mcscf::close_psi ( Options &  options_)

Close psi by calling psio_done() and psi_stop()

double psi::mcscf::dot ( MatrixBase *  A,
MatrixBase *  B 
)
double psi::mcscf::dot ( SBlockMatrix &  A,
SBlockMatrix &  B 
)
double psi::mcscf::dot ( BlockMatrix *  A,
BlockMatrix *  B 
)
void psi::mcscf::F_DAXPY ( int *  length,
double *  a,
double *  x,
int *  inc_x,
double *  y,
int *  inc_y 
)
void psi::mcscf::F_DCOPY ( int *  length,
double *  x,
int *  inc_x,
double *  y,
int *  inc_y 
)
double psi::mcscf::F_DDOT ( int *  n,
double *  x,
int *  incx,
double *  y,
int *  incy 
)
void psi::mcscf::F_DGEEV ( const char *  jobvl,
const char *  jobvr,
int *  n,
double *  a,
int *  lda,
double *  wr,
double *  wi,
double *  vl,
int *  ldvl,
double *  vr,
int *  ldvr,
double *  work,
int *  lwork,
int *  info 
)
void psi::mcscf::F_DGEMM ( const char *  transa,
const char *  transb,
int *  m,
int *  n,
int *  k,
double *  alpha,
double *  A,
int *  lda,
double *  B,
int *  ldb,
double *  beta,
double *  C,
int *  ldc 
)
void psi::mcscf::F_DGEMV ( char *  transa,
int *  m,
int *  n,
double *  alpha,
double *  A,
int *  lda,
double *  X,
int *  inc_x,
double *  beta,
double *  Y,
int *  inc_y 
)
void psi::mcscf::F_DGESV ( int *  n,
int *  nrhs,
double *  A,
int *  lda,
int *  ipiv,
double *  B,
int *  ldb,
int *  info 
)
void psi::mcscf::F_DROT ( int *  ntot,
double *  x,
int *  incx,
double *  y,
int *  incy,
double *  cotheta,
double *  sintheta 
)
void psi::mcscf::F_DSCAL ( int *  n,
double *  alpha,
double *  vec,
int *  inc 
)
void psi::mcscf::F_DSYEV ( char *  JOBZ,
char *  UPLO,
int *  N,
double *  A,
int *  LDA,
double *  W,
double *  WORK,
int *  LWORK,
int *  INFO 
)
void psi::mcscf::init_psi ( Options &  options_)

Start Psi3, draw the program logo, version, and compilation details

Parameters
argc
argv[]
SharedWavefunction psi::mcscf::mcscf ( SharedWavefunction  ref_wfn,
Options &  options 
)

The main function

Parameters
argc
argv[]
Returns
PSI_RETURN_SUCCESS if the program ran without any problem

Variable Documentation

MemoryManager * psi::mcscf::memory_manager = 0