Psi4
libqt Directory Reference

Files

file  3d_array.cc
 Routines for 3d arrays.
 
file  blas_intfc.cc
 The PSI3 BLAS1 interface routines.
 
file  blas_intfc23.cc
 Interface to all BLAS routinesAutogenerated by Rob Parrish on 1/24/2011.
 
file  blas_intfc23_mangle.h [code]
 The PSI3 BLAS2 and BLAS3 interface routines.
 
file  blas_intfc_mangle.h [code]
 The PSI3 BLAS1 interface routines.
 
file  cc_excited.cc
 Determine if a wavefunction is a CC-excited wavefunction type.
 
file  david.cc
 In-core Davidson-Liu diagonalization of symm matrices.
 
file  dirprd_block.cc
 Take a direct product of two matrices.
 
file  dot_block.cc
 Take dot product of two block matrices.
 
file  dx_read.cc
 
file  dx_write.cc
 
file  fill_sym_matrix.cc
 Fill a symmetric matrix from a lower triangle.
 
file  invert.cc
 Invert a small matrix.
 
file  lapack_intfc.cc
 Interface to all LAPACK routinesAutogenerated by Rob Parrish on 1/23/2011.
 
file  lapack_intfc.h [code]
 Interface to LAPACK routinesRollin A. King and T. Daniel Crawford August 2001 - January 2002.
 
file  lapack_intfc_mangle.h [code]
 The PSI3 LAPACK interface routines.
 
file  mat_print.cc
 Print a matrix to a file in a formatted style.
 
file  newmm_rking.cc
 Matrix multiplication routine (deprecated)
 
file  normalize.cc
 Normalize a set of vectors.
 
file  pople.cc
 Pople's method for solving linear equations.
 
file  probabil.cc
 Contains some probability functions.
 
file  qt.h [code]
 Header file for the Quantum Trio LibraryDavid Sherrill 1994.
 
file  ras_set.cc
 Obtain orbital space and reordering for CI/MCSCF wavefunctions.
 
file  reorder_qt.cc
 Obtain the QT orbital reordering array between Pitzer and correlated order.
 
file  schmidt.cc
 Gram-Schmidt orthogonalize a set of vectors.
 
file  libqt/schmidt_add.cc
 Gram-Schmidt orthogonalize vector and add to set.
 
file  slaterdset.h [code]
 Header file for SlaterDetSetsEdward Valeev, June 2002.
 
file  solve_pep.cc
 Solve a 2x2 pseudo-eigenvalue problem.
 
file  timer.cc
 Obtain user and system timings for blocks of codeTIMER.CC: These functions allow one to obtain user and system timings for arbitrary blocks of code. If a code block is called repeatedly during the course of program execution, the timer functions will report the block's cumulative execution time and the number of calls. In addition, one may time multiple code blocks simultaneously, and even ``overlap'' timers. Timing data is written to the file "timer.dat" at the end of timer execution, i.e., when timer_done() is called.