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Viewing changes to src/bin/cints/Default_Deriv1/deriv1.c

  • 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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Lines of Context:
src/bin/cints/Default_Deriv1/deriv1.c
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#include<stdio.h>
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#include<libipv1/ip_lib.h>
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#include<math.h>
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#include<libciomr/libciomr.h>
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#include<libint/libint.h>
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#include<pthread.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"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"te_deriv1_scf.h"
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#include"te_deriv1_corr.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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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 (Molecule.num_atoms != 0) {
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      if (!strcmp(UserOptions.wfn,"SCF")) {
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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"))
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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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        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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