Initial commit.

CMakeLists.txt

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+#
+# @BEGIN LICENSE
+#
+# psi4_plugin17 by Psi4 Developer, a plugin to:
+#
+# Psi4: an open-source quantum chemistry software package
+#
+# Copyright (c) 2007-2017 The Psi4 Developers.
+#
+# The copyrights for code used from other parties are included in
+# the corresponding files.
+#
+# This file is part of Psi4.
+#
+# Psi4 is free software; you can redistribute it and/or modify
+# it under the terms of the GNU Lesser General Public License as published by
+# the Free Software Foundation, version 3.
+#
+# Psi4 is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public License along
+# with Psi4; if not, write to the Free Software Foundation, Inc.,
+# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+#
+# @END LICENSE
+#
+
+cmake_minimum_required(VERSION 3.1 FATAL_ERROR)
+
+set(CMAKE_CXX_STANDARD 17)
+set(CMAKE_CXX_STANDARD_REQUIRED ON)
+set(CMAKE_CXX_EXTENSIONS OFF)
+
+project(psi4_plugin17 CXX)
+
+find_package(psi4 1.1 REQUIRED)
+
+add_psi4_plugin(psi4_plugin17 plugin.cc)

__init__.py

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+#
+# @BEGIN LICENSE
+#
+# psi4_plugin17 by Psi4 Developer, a plugin to:
+#
+# Psi4: an open-source quantum chemistry software package
+#
+# Copyright (c) 2007-2017 The Psi4 Developers.
+#
+# The copyrights for code used from other parties are included in
+# the corresponding files.
+#
+# This file is part of Psi4.
+#
+# Psi4 is free software; you can redistribute it and/or modify
+# it under the terms of the GNU Lesser General Public License as published by
+# the Free Software Foundation, version 3.
+#
+# Psi4 is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public License along
+# with Psi4; if not, write to the Free Software Foundation, Inc.,
+# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+#
+# @END LICENSE
+#
+
+"""Plugin docstring.
+
+"""
+__version__ = '0.1'
+__author__  = 'Psi4 Developer'
+
+# Load Python modules
+from .pymodule import *
+
+# Load C++ plugin
+import os
+import psi4
+plugdir = os.path.split(os.path.abspath(__file__))[0]
+sofile = plugdir + '/' + os.path.split(plugdir)[1] + '.so'
+psi4.core.plugin_load(sofile)
+

doc.rst

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+.. comment /*
+.. comment  * @BEGIN LICENSE
+.. comment  *
+.. comment  * psi4_plugin17 by Psi4 Developer, a plugin to:
+.. comment  *
+.. comment  * Psi4: an open-source quantum chemistry software package
+.. comment  *
+.. comment  * Copyright (c) 2007-2017 The Psi4 Developers.
+.. comment  *
+.. comment  * The copyrights for code used from other parties are included in
+.. comment  * the corresponding files.
+.. comment  *
+.. comment  * This file is part of Psi4.
+.. comment  *
+.. comment  * Psi4 is free software; you can redistribute it and/or modify
+.. comment  * it under the terms of the GNU Lesser General Public License as published by
+.. comment  * the Free Software Foundation, version 3.
+.. comment  *
+.. comment  * Psi4 is distributed in the hope that it will be useful,
+.. comment  * but WITHOUT ANY WARRANTY; without even the implied warranty of
+.. comment  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+.. comment  * GNU Lesser General Public License for more details.
+.. comment  *
+.. comment  * You should have received a copy of the GNU Lesser General Public License along
+.. comment  * with Psi4; if not, write to the Free Software Foundation, Inc.,
+.. comment  * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+.. comment  *
+.. comment  * @END LICENSE
+.. comment  */
+
+.. include:: /autodoc_abbr_options_c.rst
+.. include:: /autodoc_abbr_options_plugins.rst
+
+.. _`sec:modulename`:
+
+Theory, Usage, and Notes
+------------------------
+
+.. codeauthor:: Psi4 Developer
+.. sectionauthor:: Psi4 Developer
+
+Casual documentation for this plugin goes here.
+Uncomment the ``.. comment`` for some examples.
+
+.. comment * this plugin solves :math:`H=F_A+W_A+F_B+W_B+V`
+.. comment * reference to keyword |globals__docc| and |psi4_plugin17__print|
+.. comment * returns :psivar:`CURRENT ENERGY <CURRENTENERGY>` in |kcalpermol|
+.. comment * operation depends on :envvar:`OMP_NUM_THREADS`.
+.. comment * operation requires external software described in :ref:`sec:interfacing`
+.. comment 
+.. comment .. caution:: Some features are not yet implemented.
+.. comment 
+.. comment    - Do not run plugin more than ten feet away from developer.
+.. comment 
+.. comment    - Do not run plugin on benzene dimer.
+

input.dat

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+
+# PYTHONPATH must include directory above plugin directory.
+#     Define either externally or here, then import plugin.
+sys.path.insert(0, './..')
+import psi4_plugin17
+
+molecule {
+O
+H 1 R
+H 1 R 2 A
+
+R = .9
+A = 104.5
+}
+
+set {
+  basis sto-3g
+}
+
+set psi4_plugin17 {
+  print 1
+}
+
+energy('psi4_plugin17')
+
+psi4_plugin17.exampleFN()

plugin.cc

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+/*
+ * @BEGIN LICENSE
+ *
+ * psi4_plugin17 by Psi4 Developer, a plugin to:
+ *
+ * Psi4: an open-source quantum chemistry software package
+ *
+ * Copyright (c) 2007-2017 The Psi4 Developers.
+ *
+ * The copyrights for code used from other parties are included in
+ * the corresponding files.
+ *
+ * This file is part of Psi4.
+ *
+ * Psi4 is free software; you can redistribute it and/or modify
+ * it under the terms of the GNU Lesser General Public License as published by
+ * the Free Software Foundation, version 3.
+ *
+ * Psi4 is distributed in the hope that it will be useful,
+ * but WITHOUT ANY WARRANTY; without even the implied warranty of
+ * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+ * GNU Lesser General Public License for more details.
+ *
+ * You should have received a copy of the GNU Lesser General Public License along
+ * with Psi4; if not, write to the Free Software Foundation, Inc.,
+ * 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+ *
+ * @END LICENSE
+ */
+
+#include "psi4/psi4-dec.h"
+#include "psi4/libpsi4util/PsiOutStream.h"
+#include "psi4/liboptions/liboptions.h"
+#include "psi4/libmints/wavefunction.h"
+#include "psi4/libpsio/psio.hpp"
+#include "psi4/libpsio/psio.hpp"
+
+namespace psi{ namespace psi4_plugin17 {
+
+extern "C"
+int read_options(std::string name, Options& options)
+{
+    if (name == "PSI4_PLUGIN17"|| options.read_globals()) {
+        /*- The amount of information printed to the output file -*/
+        options.add_int("PRINT", 1);
+    }
+
+    return true;
+}
+
+extern "C"
+SharedWavefunction psi4_plugin17(SharedWavefunction ref_wfn, Options& options)
+{
+    int print = options.get_int("PRINT");
+
+    /* Your code goes here */
+    // Tuple unpacking
+    std::tuple<int,int> t(2,3);
+    auto [n,d] = t;
+    std::cout << "\n n * d = " << n * d << std::endl;
+    // Typically you would build a new wavefunction and populate it with data
+    return ref_wfn;
+}
+
+}} // End namespaces
+

pymodule.py

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+#
+# @BEGIN LICENSE
+#
+# psi4_plugin17 by Psi4 Developer, a plugin to:
+#
+# Psi4: an open-source quantum chemistry software package
+#
+# Copyright (c) 2007-2017 The Psi4 Developers.
+#
+# The copyrights for code used from other parties are included in
+# the corresponding files.
+#
+# This file is part of Psi4.
+#
+# Psi4 is free software; you can redistribute it and/or modify
+# it under the terms of the GNU Lesser General Public License as published by
+# the Free Software Foundation, version 3.
+#
+# Psi4 is distributed in the hope that it will be useful,
+# but WITHOUT ANY WARRANTY; without even the implied warranty of
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
+# GNU Lesser General Public License for more details.
+#
+# You should have received a copy of the GNU Lesser General Public License along
+# with Psi4; if not, write to the Free Software Foundation, Inc.,
+# 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA.
+#
+# @END LICENSE
+#
+
+import psi4
+import psi4.driver.p4util as p4util
+from psi4.driver.procrouting import proc_util
+
+def run_psi4_plugin17(name, **kwargs):
+    r"""Function encoding sequence of PSI module and plugin calls so that
+    psi4_plugin17 can be called via :py:func:`~driver.energy`. For post-scf plugins.
+
+    >>> energy('psi4_plugin17')
+
+    """
+    lowername = name.lower()
+    kwargs = p4util.kwargs_lower(kwargs)
+
+    # Your plugin's psi4 run sequence goes here
+    psi4.core.set_local_option('MYPLUGIN', 'PRINT', 1)
+
+    # Compute a SCF reference, a wavefunction is return which holds the molecule used, orbitals
+    # Fock matrices, and more
+    print('Attention! This SCF may be density-fitted.')
+    ref_wfn = kwargs.get('ref_wfn', None)
+    if ref_wfn is None:
+        ref_wfn = psi4.driver.scf_helper(name, **kwargs)
+
+    # Ensure IWL files have been written when not using DF/CD
+    proc_util.check_iwl_file_from_scf_type(psi4.core.get_option('SCF', 'SCF_TYPE'), ref_wfn)
+
+    # Call the Psi4 plugin
+    # Please note that setting the reference wavefunction in this way is ONLY for plugins
+    psi4_plugin17_wfn = psi4.core.plugin('psi4_plugin17.so', ref_wfn)
+
+    return psi4_plugin17_wfn
+
+
+# Integration with driver routines
+psi4.driver.procedures['energy']['psi4_plugin17'] = run_psi4_plugin17
+
+
+def exampleFN():
+    # Your Python code goes here
+    pass