<!DOCTYPE HTML PUBLIC "-//W3C//DTD HTML 4.0 Transitional//EN"> <html><head><meta name="robots" content="noindex"> <meta http-equiv="Content-Type" content="text/html;charset=iso-8859-1"> <title>Member List</title> <link href="doxygen.css" rel="stylesheet" type="text/css"> </head><body bgcolor="#ffffff"> <!-- Generated by Doxygen 1.2.5 on Mon Oct 14 14:18:08 2002 --> <center> <a class="qindex" href="index.html">Main Page</a> <a class="qindex" href="hierarchy.html">Class Hierarchy</a> <a class="qindex" href="annotated.html">Compound List</a> <a class="qindex" href="files.html">File List</a> <a class="qindex" href="functions.html">Compound Members</a> <a class="qindex" href="pages.html">Related Pages</a> </center> <hr><h1>sc::Wavefunction Member List</h1>This is the complete list of members for <a class="el" href="class_sc__Wavefunction.html">sc::Wavefunction</a>, including all inherited members.<ul> <li><b>actual_gradient_accuracy</b>() const (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [virtual]</code><li><b>actual_hessian_accuracy</b>() const (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [virtual]</code><li><a class="el" href="class_sc__Function.html#a14">actual_value_accuracy</a>() const <code> [virtual]</code><li><a class="el" href="class_sc__Wavefunction.html#a19">alpha_ao_density</a>() <code> [virtual]</code><li><a class="el" href="class_sc__Wavefunction.html#a17">alpha_density</a>() <code> [virtual]</code><li><a class="el" href="class_sc__Wavefunction.html#a13">ao_density</a>() <code> [virtual]</code><li><a class="el" href="class_sc__Wavefunction.html#a24">ao_dimension</a>() <li><a class="el" href="class_sc__Wavefunction.html#a28">basis</a>() const <li><a class="el" href="class_sc__Wavefunction.html#a27">basis_matrixkit</a>() <li><a class="el" href="class_sc__Wavefunction.html#a20">beta_ao_density</a>() <code> [virtual]</code><li><a class="el" href="class_sc__Wavefunction.html#a18">beta_density</a>() <code> [virtual]</code><li><b>Canonical</b> enum value (defined in <a class="el" href="class_sc__Wavefunction.html">sc::Wavefunction</a>)<li><a class="el" href="class_sc__MolecularEnergy.html#a19">change_coordinates</a>() <code> [virtual]</code><li><a class="el" href="class_sc__Wavefunction.html#a10">charge</a>() <li><a class="el" href="class_sc__DescribedClass.html#a4">class_desc</a>() const <li><a class="el" href="class_sc__DescribedClass.html#a5">class_name</a>() const <li><a class="el" href="class_sc__DescribedClass.html#a6">class_version</a>() const <li><a class="el" href="class_sc__Compute.html#b0">compute</a>()=0 <code> [protected, pure virtual]</code><li><b>Compute</b>() (defined in <a class="el" href="class_sc__Compute.html">sc::Compute</a>)<li><b>copy_orthog_info</b>(const Ref< Wavefunction > &) (defined in <a class="el" href="class_sc__Wavefunction.html">sc::Wavefunction</a>)<code> [protected]</code><li><a class="el" href="class_sc__Wavefunction.html#a23">core_hamiltonian</a>() <code> [virtual]</code><li><b>debug_</b> (defined in <a class="el" href="class_sc__Wavefunction.html">sc::Wavefunction</a>)<code> [protected]</code><li><b>density</b>(const SCVector3 &) (defined in <a class="el" href="class_sc__Wavefunction.html">sc::Wavefunction</a>)<li><a class="el" href="class_sc__Wavefunction.html#a12">density</a>()=0 <code> [pure virtual]</code><li><b>density_gradient</b>(const SCVector3 &,double *) (defined in <a class="el" href="class_sc__Wavefunction.html">sc::Wavefunction</a>)<li><a class="el" href="class_sc__RefCount.html#a6">dereference</a>() <code> [inline]</code><li><b>DescribedClass</b>() (defined in <a class="el" href="class_sc__DescribedClass.html">sc::DescribedClass</a>)<li><b>DescribedClass</b>(const DescribedClass &) (defined in <a class="el" href="class_sc__DescribedClass.html">sc::DescribedClass</a>)<li><b>desired_gradient_accuracy</b>() const (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [virtual]</code><li><b>desired_hessian_accuracy</b>() const (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [virtual]</code><li><a class="el" href="class_sc__Function.html#a15">desired_value_accuracy</a>() const <code> [virtual]</code><li><a class="el" href="class_sc__Function.html#n2">dim_</a> <code> [protected]</code><li><a class="el" href="class_sc__Function.html#a7">dimension</a>() const <li><b>dir_restore_state</b>(StateIn &si, const char *objectname, const char *keyword=0) (defined in <a class="el" href="class_sc__SavableState.html">sc::SavableState</a>)<code> [static]</code><li><a class="el" href="class_sc__Function.html#b9">do_change_coordinates</a>(const Ref< NonlinearTransform > &) <code> [protected]</code><li><b>do_gradient</b>(int) (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<li><b>do_hessian</b>(int) (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<li><a class="el" href="class_sc__Function.html#a11">do_value</a>(int) <li><a class="el" href="class_sc__MolecularEnergy.html#a6">energy</a>() <code> [virtual]</code><li><b>failure</b>(const char *) (defined in <a class="el" href="class_sc__MolecularEnergy.html">sc::MolecularEnergy</a>)<code> [protected]</code><li><b>Function</b>() (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<li><b>Function</b>(StateIn &) (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<li><b>Function</b>(const Function &) (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<li><a class="el" href="class_sc__Function.html#a3">Function</a>(const Ref< KeyVal > &, double funcacc=DBL_EPSILON, double gradacc=DBL_EPSILON, double hessacc=DBL_EPSILON) <li><a class="el" href="class_sc__MolecularEnergy.html#a15">get_cartesian_gradient</a>() <li><a class="el" href="class_sc__MolecularEnergy.html#a16">get_cartesian_hessian</a>() <li><a class="el" href="class_sc__MolecularEnergy.html#a14">get_cartesian_x</a>() <li><b>get_x</b>() const (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [inline]</code><li><b>get_x_no_copy</b>() const (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [inline]</code><li><a class="el" href="class_sc__Function.html#b8">get_x_reference</a>() <code> [inline, protected]</code><li><b>gradient</b>() (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [virtual]</code><li><a class="el" href="class_sc__Function.html#n4">gradient_</a> <code> [protected]</code><li><b>gradient_implemented</b>() const (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [virtual]</code><li><b>gradient_needed</b>() const (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<li><b>gradient_result</b>() (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [inline]</code><li><b>GramSchmidt</b> enum value (defined in <a class="el" href="class_sc__Wavefunction.html">sc::Wavefunction</a>)<li><a class="el" href="class_sc__MolecularEnergy.html#a9">guess_hessian</a>(RefSymmSCMatrix &) <code> [virtual]</code><li><a class="el" href="class_sc__MolecularEnergy.html#a11">hessian</a>() <code> [virtual]</code><li><a class="el" href="class_sc__Function.html#n5">hessian_</a> <code> [protected]</code><li><b>hessian_implemented</b>() const (defined in <a class="el" href="class_sc__MolecularEnergy.html">sc::MolecularEnergy</a>)<code> [virtual]</code><li><b>hessian_needed</b>() const (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<li><b>hessian_result</b>() (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [inline]</code><li><a class="el" href="class_sc__Identity.html#a1">identifier</a>() <code> [inline]</code><li><b>initial_pg_</b> (defined in <a class="el" href="class_sc__MolecularEnergy.html">sc::MolecularEnergy</a>)<code> [protected]</code><li><a class="el" href="class_sc__Wavefunction.html#a29">integral</a>() <li><b>inverse_hessian</b>(RefSymmSCMatrix &) (defined in <a class="el" href="class_sc__MolecularEnergy.html">sc::MolecularEnergy</a>)<code> [virtual]</code><li><a class="el" href="class_sc__SavableState.html#d2">key_restore_state</a>(StateIn &si, const char *keyword) <code> [static]</code><li><a class="el" href="class_sc__Wavefunction.html#a34">lindep_tol</a>() const <code> [inline]</code><li><a class="el" href="class_sc__RefCount.html#a1">lock_ptr</a>() const <li><a class="el" href="class_sc__RefCount.html#a7">managed</a>() const <code> [inline]</code><li><a class="el" href="class_sc__RefCount.html#a9">managed</a>() const <code> [inline]</code><li><a class="el" href="class_sc__Function.html#a6">matrixkit</a>() const <li><a class="el" href="class_sc__Function.html#n0">matrixkit_</a> <code> [protected]</code><li><b>max_orthog_res</b>() const (defined in <a class="el" href="class_sc__Wavefunction.html">sc::Wavefunction</a>)<code> [inline, protected]</code><li><b>min_orthog_res</b>() const (defined in <a class="el" href="class_sc__Wavefunction.html">sc::Wavefunction</a>)<code> [inline, protected]</code><li><b>moldim</b>() const (defined in <a class="el" href="class_sc__MolecularEnergy.html">sc::MolecularEnergy</a>)<code> [virtual]</code><li><b>molecularcoor</b>() (defined in <a class="el" href="class_sc__MolecularEnergy.html">sc::MolecularEnergy</a>)<code> [inline]</code><li><b>MolecularEnergy</b>(const MolecularEnergy &) (defined in <a class="el" href="class_sc__MolecularEnergy.html">sc::MolecularEnergy</a>)<li><a class="el" href="class_sc__MolecularEnergy.html#a1">MolecularEnergy</a>(const Ref< KeyVal > &) <li><b>MolecularEnergy</b>(StateIn &) (defined in <a class="el" href="class_sc__MolecularEnergy.html">sc::MolecularEnergy</a>)<li><b>molecule</b>() const (defined in <a class="el" href="class_sc__MolecularEnergy.html">sc::MolecularEnergy</a>)<code> [virtual]</code><li><b>molecule_to_x</b>() (defined in <a class="el" href="class_sc__MolecularEnergy.html">sc::MolecularEnergy</a>)<code> [protected]</code><li><a class="el" href="class_sc__Wavefunction.html#a21">nao</a>(double *atom_charges=0) <code> [virtual]</code><li><a class="el" href="class_sc__Wavefunction.html#a15">natural_density</a>() <code> [virtual]</code><li><b>natural_orbital</b>(const SCVector3 &r, int iorb) (defined in <a class="el" href="class_sc__Wavefunction.html">sc::Wavefunction</a>)<li><b>natural_orbital_density</b>(const SCVector3 &r, int orb, double *orbval=0) (defined in <a class="el" href="class_sc__Wavefunction.html">sc::Wavefunction</a>)<li><a class="el" href="class_sc__Wavefunction.html#a14">natural_orbitals</a>() <code> [virtual]</code><li><a class="el" href="class_sc__Wavefunction.html#a11">nelectron</a>()=0 <code> [pure virtual]</code><li><a class="el" href="class_sc__RefCount.html#a4">nreference</a>() const <code> [inline]</code><li><a class="el" href="class_sc__Wavefunction.html#a35">obsolete</a>() <code> [virtual]</code><li><b>operator=</b>(const MolecularEnergy &) (defined in <a class="el" href="class_sc__MolecularEnergy.html">sc::MolecularEnergy</a>)<li><b>operator=</b>(const Function &) (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<li><b>operator=</b>(const SavableState &) (defined in <a class="el" href="class_sc__SavableState.html">sc::SavableState</a>)<li><b>operator=</b>(const DescribedClass &) (defined in <a class="el" href="class_sc__DescribedClass.html">sc::DescribedClass</a>)<li><b>operator=</b>(const RefCount &) (defined in <a class="el" href="class_sc__RefCount.html">sc::RefCount</a>)<code> [inline, protected]</code><li><b>orbital</b>(const SCVector3 &r, int iorb, const RefSCMatrix &orbs) (defined in <a class="el" href="class_sc__Wavefunction.html">sc::Wavefunction</a>)<li><b>orbital_density</b>(const SCVector3 &r, int iorb, const RefSCMatrix &orbs, double *orbval=0) (defined in <a class="el" href="class_sc__Wavefunction.html">sc::Wavefunction</a>)<li><a class="el" href="class_sc__Wavefunction.html#a33">orthog_method</a>() const <code> [inline]</code><li><a class="el" href="class_sc__Wavefunction.html#s3">OrthogMethod</a> enum name <li><a class="el" href="class_sc__Wavefunction.html#a26">oso_dimension</a>() <li><a class="el" href="class_sc__Wavefunction.html#a22">overlap</a>() <code> [virtual]</code><li><a class="el" href="class_sc__Wavefunction.html#a36">print</a>(std::ostream &=ExEnv::out0()) const <code> [virtual]</code><li><b>print_molecule_when_changed_</b> (defined in <a class="el" href="class_sc__MolecularEnergy.html">sc::MolecularEnergy</a>)<code> [protected]</code><li><a class="el" href="class_sc__MolecularEnergy.html#a20">print_natom_3</a>(const RefSCVector &, const char *t=0, std::ostream &o=ExEnv::out0()) const <li><b>print_natom_3</b>(double **, const char *t=0, std::ostream &o=ExEnv::out0()) const (defined in <a class="el" href="class_sc__MolecularEnergy.html">sc::MolecularEnergy</a>)<li><b>print_natom_3</b>(double *, const char *t=0, std::ostream &o=ExEnv::out0()) const (defined in <a class="el" href="class_sc__MolecularEnergy.html">sc::MolecularEnergy</a>)<li><b>RefCount</b>() (defined in <a class="el" href="class_sc__RefCount.html">sc::RefCount</a>)<code> [inline, protected]</code><li><b>RefCount</b>(const RefCount &) (defined in <a class="el" href="class_sc__RefCount.html">sc::RefCount</a>)<code> [inline, protected]</code><li><a class="el" href="class_sc__RefCount.html#a5">reference</a>() <code> [inline]</code><li><a class="el" href="class_sc__SavableState.html#d1">restore_state</a>(StateIn &si) <code> [static]</code><li><b>SavableState</b>() (defined in <a class="el" href="class_sc__SavableState.html">sc::SavableState</a>)<code> [protected]</code><li><b>SavableState</b>(const SavableState &) (defined in <a class="el" href="class_sc__SavableState.html">sc::SavableState</a>)<code> [protected]</code><li><a class="el" href="class_sc__SavableState.html#b2">SavableState</a>(StateIn &) <code> [protected]</code><li><a class="el" href="class_sc__Wavefunction.html#a3">save_data_state</a>(StateOut &) <code> [virtual]</code><li><a class="el" href="class_sc__SavableState.html#a3">save_object_state</a>(StateOut &) <li><a class="el" href="class_sc__SavableState.html#a2">save_state</a>(StateOut &) <li><b>save_state</b>(SavableState *s, StateOut &) (defined in <a class="el" href="class_sc__SavableState.html">sc::SavableState</a>)<code> [static]</code><li><a class="el" href="class_sc__SavableState.html#a4">save_vbase_state</a>(StateOut &) <code> [virtual]</code><li><b>set_actual_gradient_accuracy</b>(double) (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [protected, virtual]</code><li><b>set_actual_hessian_accuracy</b>(double) (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [protected, virtual]</code><li><b>set_actual_value_accuracy</b>(double) (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [protected, virtual]</code><li><b>set_desired_gradient_accuracy</b>(double) (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [virtual]</code><li><b>set_desired_hessian_accuracy</b>(double) (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [virtual]</code><li><a class="el" href="class_sc__Function.html#a13">set_desired_value_accuracy</a>(double) <code> [virtual]</code><li><b>set_dimension</b>(const RefSCDimension &) (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [protected, virtual]</code><li><a class="el" href="class_sc__MolecularEnergy.html#b1">set_energy</a>(double) <code> [protected, virtual]</code><li><a class="el" href="class_sc__MolecularEnergy.html#b2">set_gradient</a>(RefSCVector &) <code> [protected, virtual]</code><li><b>set_hessian</b>(RefSymmSCMatrix &) (defined in <a class="el" href="class_sc__MolecularEnergy.html">sc::MolecularEnergy</a>)<code> [protected, virtual]</code><li><a class="el" href="class_sc__Function.html#b3">set_matrixkit</a>(const Ref< SCMatrixKit > &) <code> [protected, virtual]</code><li><b>set_value</b>(double) (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [protected, virtual]</code><li><a class="el" href="class_sc__MolecularEnergy.html#a13">set_x</a>(const RefSCVector &) <code> [virtual]</code><li><a class="el" href="class_sc__Wavefunction.html#a25">so_dimension</a>() <li><a class="el" href="class_sc__Wavefunction.html#a31">so_to_orthog_so</a>() <li><a class="el" href="class_sc__Wavefunction.html#a32">so_to_orthog_so_inverse</a>() <li><a class="el" href="class_sc__Wavefunction.html#a16">spin_polarized</a>()=0 <code> [pure virtual]</code><li><b>Symmetric</b> enum value (defined in <a class="el" href="class_sc__Wavefunction.html">sc::Wavefunction</a>)<li><a class="el" href="class_sc__Wavefunction.html#a30">symmetry_changed</a>() <code> [virtual]</code><li><a class="el" href="class_sc__RefCount.html#a2">unlock_ptr</a>() const <li><a class="el" href="class_sc__RefCount.html#a8">unmanage</a>() <code> [inline]</code><li><a class="el" href="class_sc__RefCount.html#a3">use_locks</a>(bool inVal) <li><a class="el" href="class_sc__Function.html#a9">value</a>() <code> [virtual]</code><li><a class="el" href="class_sc__Function.html#n3">value_</a> <code> [protected]</code><li><a class="el" href="class_sc__Function.html#a32">value_implemented</a>() const <code> [virtual]</code><li><a class="el" href="class_sc__Function.html#a10">value_needed</a>() const <li><b>value_result</b>() (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [inline]</code><li><b>Wavefunction</b>(StateIn &) (defined in <a class="el" href="class_sc__Wavefunction.html">sc::Wavefunction</a>)<li><a class="el" href="class_sc__Wavefunction.html#a1">Wavefunction</a>(const Ref< KeyVal > &) <li><a class="el" href="class_sc__Function.html#n1">x_</a> <code> [protected]</code><li><b>x_to_molecule</b>() (defined in <a class="el" href="class_sc__MolecularEnergy.html">sc::MolecularEnergy</a>)<code> [protected]</code><li><b>~Compute</b>() (defined in <a class="el" href="class_sc__Compute.html">sc::Compute</a>)<code> [virtual]</code><li><b>~DescribedClass</b>() (defined in <a class="el" href="class_sc__DescribedClass.html">sc::DescribedClass</a>)<code> [virtual]</code><li><b>~Function</b>() (defined in <a class="el" href="class_sc__Function.html">sc::Function</a>)<code> [virtual]</code><li><b>~Identity</b>() (defined in <a class="el" href="class_sc__Identity.html">sc::Identity</a>)<code> [virtual]</code><li><b>~MolecularEnergy</b>() (defined in <a class="el" href="class_sc__MolecularEnergy.html">sc::MolecularEnergy</a>)<li><b>~RefCount</b>() (defined in <a class="el" href="class_sc__RefCount.html">sc::RefCount</a>)<code> [virtual]</code><li><b>~SavableState</b>() (defined in <a class="el" href="class_sc__SavableState.html">sc::SavableState</a>)<code> [virtual]</code><li><b>~Wavefunction</b>() (defined in <a class="el" href="class_sc__Wavefunction.html">sc::Wavefunction</a>)<code> [virtual]</code></ul> <hr> <address> <small> Generated at Mon Oct 14 14:18:08 2002 for <a href="http://aros.ca.sandia.gov/~cljanss/mpqc">MPQC</a> 2.1.2 using the documentation package <a href="http://www.stack.nl/~dimitri/doxygen/index.html">Doxygen</a> 1.2.5. </small> </address> </body> </html>
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