Psi4
Files
detci: The Determinant CI code

Files

file  b2brepl.cc
 Contains code to do block-to-block single replacement lists.
 
file  calc_d.cc
 Enter brief description of file here.
 
file  ci_tol.h
 Enter brief description of file here.
 
file  civect.cc
 Code for the CI vector class.
 
file  civect.h
 Enter brief description of file here.
 
file  compute_cc.cc
 Arbitrary-order coupled-cluster code.
 
file  compute_mpn.cc
 Enter brief description of file here.
 
file  detci.cc
 Determinant-based CI program.
 
file  form_ov.cc
 Form OV arrays of Bendazzoli and Evangelisti, JCP 98, 3141 (1993)
 
file  get_mo_info.cc
 This file gets information about MOs and subspaces of them.
 
file  h0block.cc
 Some code associated with the H0block structure, which does the preconditioning for the Olsen/Davidson procedure.
 
file  import_vector.cc
 Enter brief description of file here.
 
file  ints.cc
 Enter brief description of file here.
 
file  misc.cc
 Enter brief description of file here.
 
file  mitrush_iter.cc
 Mitrushenkov iterative scheme for RAS CI's.
 
file  odometer.cc
 Enter brief description of file here.
 
file  odometer.h
 Enter brief description of file here.
 
file  og_addr.cc
 Enter brief description of file here.
 
file  olsengraph.cc
 Enter brief description of file here.
 
file  olsenupdt.cc
 Enter brief description of file here.
 
file  detci/opdm.cc
 Enter brief description of file here.
 
file  params.cc
 Enter brief description of file here.
 
file  printing.cc
 Enter brief description of file here.
 
file  s1v.cc
 Code to compute the sigma1 contribution to sigma.
 
file  s2v.cc
 Code to compute the sigma2 contribution of sigma.
 
file  s3_block_bz.cc
 Enter brief description of file here.
 
file  s3v.cc
 Code to compute the sigma_3 part of sigma.
 
file  sem.cc
 Enter brief description of file here.
 
file  sem_test.cc
 Enter brief description of file here.
 
file  set_ciblks.cc
 Enter brief description of file here.
 
file  sigma.cc
 Routines to compute sigma = H * c.
 
file  slater.cc
 Some of the Slater determinant routines.
 
file  slater_matel.cc
 Enter brief description of file here.
 
file  slaterd.cc
 Enter brief description of file here.
 
file  slaterd.h
 Enter brief description of file here.
 
file  stringlist.cc
 Code to form the CI space as strings with all single replacements.
 
file  structs.h
 Enter brief description of file here.
 
file  tpdm.cc
 Compute the two-particle density matrix (TPDM)
 
file  detci/vector.cc
 Contains C code for vector operations.
 

Detailed Description