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  • Committer: Bazaar Package Importer
  • Author(s): Michael Banck, Michael Banck, Daniel Leidert
  • Date: 2009-02-23 00:12:02 UTC
  • mfrom: (1.1.2 upstream)
  • Revision ID: james.westby@ubuntu.com-20090223001202-rutldoy3dimfpesc
Tags: 3.4.0-1
* New upstream release.

[ Michael Banck ]
* debian/patches/01_DESTDIR.dpatch: Refreshed.
* debian/patches/02_FHS.dpatch: Removed, applied upstream.
* debian/patches/03_debian_docdir: Likewise.
* debian/patches/04_man.dpatch: Likewise.
* debian/patches/06_466828_fix_gcc_43_ftbfs.dpatch: Likewise.
* debian/patches/07_464867_move_executables: Fixed and refreshed.
* debian/patches/00list: Adjusted.
* debian/control: Improved description.
* debian/patches-held: Removed.
* debian/rules (install/psi3): Do not ship the ruby bindings for now.

[ Daniel Leidert ]
* debian/rules: Fix txtdir via DEB_MAKE_INSTALL_TARGET.
* debian/patches/01_DESTDIR.dpatch: Refreshed.

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src/bin/cints/Default_Deriv1/deriv1.cc
 
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/*! \file
 
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    \ingroup CINTS
 
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    \brief Driver for the computation of first derivatives.
 
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*/
 
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#include<cstdio>
 
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#include<cstring>
 
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#include<cstdlib>
 
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#include<pthread.h>
 
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#include<libipv1/ip_lib.h>
 
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#include<cmath>
 
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#include<libciomr/libciomr.h>
 
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#include<libint/libint.h>
 
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#include<libchkpt/chkpt.h>
 
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#include"defines.h"
 
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#define EXTERN
 
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#include"global.h"
 
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#include <stdexcept>
 
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#include"moinfo.h"
 
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#include"compute_scf_opdm.h"
 
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#include"read_gen_opdm.h"
 
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#include"enuc_deriv1.h"
 
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#include"oe_deriv1.h"
 
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#include"oe_deriv1_ints.h"
 
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#include"te_deriv1_scf.h"
 
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#include"te_deriv1_corr.h"
 
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#include"te_deriv1_ints.h"
 
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#include"symmetrize_deriv1.h"
 
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#include"rot_inv.h"
 
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#include"file11.h"
 
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namespace psi {
 
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  namespace CINTS {
 
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pthread_mutex_t deriv1_mutex;
 
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double **grad_te;
 
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void deriv1()
 
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{
 
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  /* Either contract integrals with the densities ... */
 
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  if (UserOptions.symm_ints == 0) {
 
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    /*--- Gradient in the canonical frame ---*/
 
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    Grad = block_matrix(Molecule.num_atoms,3);
 
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    if (UserOptions.empirical_dispersion) {
 
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      double *oldgrad = chkpt_rd_grad();
 
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      for (int i=0,j=0; i<Molecule.num_atoms; i++) {
 
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        Grad[i][0] = oldgrad[j++];
 
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        Grad[i][1] = oldgrad[j++];
 
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        Grad[i][2] = oldgrad[j++];
 
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      }
 
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      free(oldgrad);
 
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    }
 
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    if (Molecule.num_atoms != 0) {
 
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      if ((!strcmp(UserOptions.wfn,"SCF")) || 
 
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          (!strcmp(UserOptions.wfn,"SCF_MVD"))) {
 
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        init_moinfo();
 
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        compute_scf_opdm();
 
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      }
 
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      else
 
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        read_gen_opdm();
 
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      enuc_deriv1();
 
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      oe_deriv1();
 
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      if (!strcmp(UserOptions.wfn,"SCF_MVD")) {
 
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        oe_deriv1_darwin1();
 
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        oe_deriv1_mvc();
 
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      }
 
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      if ((!strcmp(UserOptions.wfn,"SCF")) || 
 
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          (!strcmp(UserOptions.wfn,"SCF_MVD")))
 
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        te_deriv1_scf();
 
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      else
 
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        te_deriv1_corr();
 
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      symmetrize_deriv1();
 
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      check_rot_inv();
 
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      if ((!strcmp(UserOptions.wfn,"SCF")) || 
 
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          (!strcmp(UserOptions.wfn,"SCF_MVD")))
 
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        cleanup_moinfo();
 
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    }
 
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    file11();
 
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    chkpt_wt_grad(Grad[0]);
 
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    free_block(Grad);
 
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  }
 
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  /* ... or compute integrals alone */
 
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  else {
 
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    oe_deriv1_ints();
 
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    te_deriv1_ints();
 
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  }
 
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  return;
 
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}
 
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};
 
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}