psi::psimrcc::CCTransform Class Reference

#include <transform.h>

Public Member Functions
void	print ()
void	read_oei_from_transqt ()
void	read_integrals_from_transqt ()
void	read_integrals_mrpt2 ()
int	read_tei_mo_integrals_block (int first_irrep)
void	free_tei_mo_integrals_block (int first_irrep, int last_irrep)
void	free_memory ()
void	transform_tei_integrals ()
double	oei (int p, int q)
double	tei (int p, int q, int r, int s)
double	tei_block (int p, int q, int r, int s)
double	tei_mrpt2 (int p, int q, int r, int s)

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Detailed Description

Author:

Francesco A. Evangelista and Andrew C. Simmonett <frank@ccc.uga.edu>

Definition at line 17 of file psimrcc/transform.h.

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Member Function Documentation

int psi::psimrcc::CCTransform::read_tei_mo_integrals_block

(

int

first_irrep

)

Read at least one block of the two electron MO integrals from an iwl buffer assuming Pitzer ordering and store them in the packed array tei_mo

Definition at line 42 of file transform_block.cc.

References psi::psimrcc::CCBLAS::get_index(), psi::psimrcc::CCIndex::get_tuple_index(), psi::psimrcc::CCIndex::get_tuple_irrep(), iwl_buf_close(), iwl_buf_fetch(), and iwl_buf_init().

{
  // Read all the (frozen + non-frozen) TEI in Pitzer order
  // and store them in a in-core block-matrix
  CCIndex* mo_indexing = blas->get_index("[n>=n]");

  int last_irrep = allocate_tei_mo_block(first_irrep);

  double value;
  size_t p,q,r,s,pq,rs,pqrs,irrep;
  size_t ilsti,nbuf,fi,index,elements;
  elements = 0;
  struct iwlbuf ERIIN;
  iwl_buf_init(&ERIIN,PSIF_MO_TEI,0.0,1,1);
    do{
      ilsti = ERIIN.lastbuf;
      nbuf  = ERIIN.inbuf;
      fi    = 0;
      for(index = 0; index < nbuf; index++){
        // Compute the [pq] index for this pqrs combination
        p = abs(ERIIN.labels[fi]);
        q = ERIIN.labels[fi+1];
        r = ERIIN.labels[fi+2];
        s = ERIIN.labels[fi+3];
        value = ERIIN.values[index];
        irrep = mo_indexing->get_tuple_irrep(p,q);
        // Fill in only the blocks that fit
        if((first_irrep<=irrep) && (irrep<last_irrep)){
          pq    = mo_indexing->get_tuple_index(p,q);
          rs    = mo_indexing->get_tuple_index(r,s);
          pqrs  = INDEX(pq,rs);
          tei_mo[irrep][pqrs]=value;
        }
        fi += 4;
        elements++;
      }
      if(!ilsti)
        iwl_buf_fetch(&ERIIN);
    } while(!ilsti);
  fprintf(outfile,"\n    CCTransform: read %d non-zero integrals", elements);
  fflush(outfile);
  iwl_buf_close(&ERIIN,1);
  return(last_irrep);
}

void psi::psimrcc::CCTransform::free_tei_mo_integrals_block	(	int	first_irrep,
		int	last_irrep
	)

Free the blocks included in the first_irrep->last_irrep range

Definition at line 139 of file transform_block.cc.

References psi::psimrcc::MOInfo::get_nirreps(), and psi::psimrcc::CCIndex::get_pairpi().

{
  for(int h=first_irrep;h<last_irrep;h++){
    if(tei_mo[h] != NULL){
      size_t block_size = INDEX(tei_mo_indexing->get_pairpi(h)-1,tei_mo_indexing->get_pairpi(h)-1)+1;
      delete[] tei_mo[h];
      mem->add_allocated_memory(-to_MB(block_size));
    }
  }
  if(last_irrep>=moinfo->get_nirreps()){
    delete[] tei_mo;
    tei_mo = NULL;
  }
}

void psi::psimrcc::CCTransform::free_memory

(

)

Free all the memory allocated by CCTransform

Definition at line 397 of file psimrcc/transform.cc.

{
  free_oei_so();
  free_oei_mo();
  free_tei_so();

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The documentation for this class was generated from the following files:

• psimrcc/transform.h
• psimrcc/transform.cc
• transform_block.cc
• transform_mrpt2.cc

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