===========================================================
.___ __ __
_________________ __ __ __| _/|__|/ |_
/ ___\_` __ \__ \ | | \/ __ | | \\_ __\
/ /_/ > | \// __ \| | / /_/ | | || |
\___ /|__| (____ /____/\____ | |__||__|
/_____/ \/ \/
grep rough audit - static analysis tool
v2.8 written by @Wireghoul
=================================[justanotherhacker.com]===
psi4-1.3.2/.scripts/travis_run.sh-11- if [ $? -eq 0 ]; then
psi4-1.3.2/.scripts/travis_run.sh:12: badtest=`echo $p | awk '{print $3}'`
psi4-1.3.2/.scripts/travis_run.sh-13- echo $badtest failed. Here is the output:
##############################################
psi4-1.3.2/cmake/FindPythonModule.cmake-5-# * Function to macro so module_FOUND shows up
psi4-1.3.2/cmake/FindPythonModule.cmake:6:# * Remove ``if(NOT PY_${module})`` so runs each time, also remove module caps
psi4-1.3.2/cmake/FindPythonModule.cmake-7-# * Module name, not path in fphsa
##############################################
psi4-1.3.2/doc/sphinxman/document_bases.pl-414-
psi4-1.3.2/doc/sphinxman/document_bases.pl:415: $basislink = ":srcbasis:`" . $basisfile . "`";
psi4-1.3.2/doc/sphinxman/document_bases.pl-416- printf RST_OUT " | %-65s | %-6s |", $basislink, $puream;
##############################################
psi4-1.3.2/doc/sphinxman/document_tests.pl-118-if ($ExeFolder{$exe} ne "corepsi4") {
psi4-1.3.2/doc/sphinxman/document_tests.pl:119: print RSTSUMMARY "\n.. _`apdx:testSuite$ExeFolder{$exe}`:\n";
psi4-1.3.2/doc/sphinxman/document_tests.pl-120- print RSTSUMMARY "\n=============================================\n";
##############################################
psi4-1.3.2/doc/sphinxman/document_tests.pl-200- if ($ExeFolder{$exe} eq "corepsi4") {
psi4-1.3.2/doc/sphinxman/document_tests.pl:201: $srcfilename = ":srcsample:`" . $Dir_tex . "`";
psi4-1.3.2/doc/sphinxman/document_tests.pl-202- } else {
psi4-1.3.2/doc/sphinxman/document_tests.pl:203: $srcfilename = ":srcsample:`" . $exe . $Dir_tex . "`";
psi4-1.3.2/doc/sphinxman/document_tests.pl-204- }
##############################################
psi4-1.3.2/doc/sphinxman/source/basissets.rst-228-.. note:: No recompile of the PSI program is necessary for changes made to
psi4-1.3.2/doc/sphinxman/source/basissets.rst:229: files in ``$PSIDATADIR``, including those described below.
psi4-1.3.2/doc/sphinxman/source/basissets.rst-230-
##############################################
psi4-1.3.2/doc/sphinxman/source/build_planning.rst-492-..
psi4-1.3.2/doc/sphinxman/source/build_planning.rst:493:.. [How to choose the compilation directory, ``$objdir``](2_Planning#chooseobjdir)
psi4-1.3.2/doc/sphinxman/source/build_planning.rst-494-..
##############################################
psi4-1.3.2/doc/sphinxman/source/build_planning.rst-727-If ``which conda python psi4`` points to your
psi4-1.3.2/doc/sphinxman/source/build_planning.rst:728::samp:`{condadist}` and ``echo $PSI_SCRATCH`` is set, skip ahead to the
psi4-1.3.2/doc/sphinxman/source/build_planning.rst-729-"Run |PSIfour|\" commands below. Otherwise, issue the following
##############################################
psi4-1.3.2/doc/sphinxman/source/build_planning.rst-760-.. distribution and added that to your :envvar:`PATH`, as prompted, then
psi4-1.3.2/doc/sphinxman/source/build_planning.rst:761:.. :samp:`{condadist} = $HOME/{ana|mini|psi4}conda` and ``which psi4`` likely
psi4-1.3.2/doc/sphinxman/source/build_planning.rst-762-.. yields :samp:`{condadist}/bin/psi4` and the ``PATH`` setting lines above
##############################################
psi4-1.3.2/doc/sphinxman/source/build_planning.rst-899- with prefix and *not* in :envvar:`PATH`
psi4-1.3.2/doc/sphinxman/source/build_planning.rst:900: (``GCCPFX=/full/path/to/bin/prefix-`` compiler is ``$GCCPFX-gcc``)
psi4-1.3.2/doc/sphinxman/source/build_planning.rst-901-
##############################################
psi4-1.3.2/doc/sphinxman/source/build_planning.rst-1166-* :envvar:`MKL_ROOT` |w---w| Environment variable set by Intel compilervars scripts. Sufficient to trigger math detection of MKL at this location.
psi4-1.3.2/doc/sphinxman/source/build_planning.rst:1167:* :envvar:`MATH_ROOT` |w---w| Environment variable to specify root directory in which BLAS/LAPACK libraries should be detected (*e.g.*, ``${MATH_ROOT}/lib64/libblas.so`` and ``${MATH_ROOT}/lib64/liblapack.so``).
psi4-1.3.2/doc/sphinxman/source/build_planning.rst-1168-* :makevar:`LAPACK_LIBRARIES` |w---w| CMake variable to specify BLAS/LAPACK libraries explicitly, bypassing math detection. Should be ";"-separated list of full paths.
##############################################
psi4-1.3.2/doc/sphinxman/source/build_planning.rst-1288- and CMake variables is purely formal. In practice, they get run
psi4-1.3.2/doc/sphinxman/source/build_planning.rst:1289: together and linked as ``${LAPACK_LIBRARIES} ${BLAS_LIBRARIES}``.
psi4-1.3.2/doc/sphinxman/source/build_planning.rst-1290-
##############################################
psi4-1.3.2/doc/sphinxman/source/build_planning.rst-1338-
psi4-1.3.2/doc/sphinxman/source/build_planning.rst:1339:C. Build with full Python specification to root directory ``${PFXC}``
psi4-1.3.2/doc/sphinxman/source/build_planning.rst-1340-
##############################################
psi4-1.3.2/doc/sphinxman/source/build_planning.rst-1404-..
psi4-1.3.2/doc/sphinxman/source/build_planning.rst:1405:.. will run valgrind with the suppression file located on disk at "file_name". Lucky for you, Psi4 comes with such a suppression file at [``$top-level-psi4-dir/psi4/share/psi4/scripts/valgrind-python.supp``](../blob/master/psi4/share/psi4/scripts/valgrind-python.supp). This should remove all the python errors.
psi4-1.3.2/doc/sphinxman/source/build_planning.rst-1406-..
##############################################
psi4-1.3.2/doc/sphinxman/source/conda.rst-95-Mac, or Windows (Ubuntu shell for Windows accepts Linux installers).
psi4-1.3.2/doc/sphinxman/source/conda.rst:96:Installs Miniconda+Psi4+AddOns into ``$HOME/psi4conda`` and
psi4-1.3.2/doc/sphinxman/source/conda.rst-97-the |PSIfour| executable into the main conda environment at
psi4-1.3.2/doc/sphinxman/source/conda.rst:98:``$HOME/psi4conda/bin/psi4``.
psi4-1.3.2/doc/sphinxman/source/conda.rst-99-
##############################################
psi4-1.3.2/doc/sphinxman/source/conda.rst-353-Sequence of commands to get you to a working |PSIfour|. Installs
psi4-1.3.2/doc/sphinxman/source/conda.rst:354:Miniconda into ``$HOME/miniconda`` and the |PSIfour| executable into the
psi4-1.3.2/doc/sphinxman/source/conda.rst:355:main conda environment at ``$HOME/miniconda/bin/psi4``.
psi4-1.3.2/doc/sphinxman/source/conda.rst-356-
##############################################
psi4-1.3.2/doc/sphinxman/source/conda.rst-416-
psi4-1.3.2/doc/sphinxman/source/conda.rst:417:3. Install Miniconda. Execute the script and answer its questions, particularly your choice of installation location. You may need to replace the filename below with the correct filename for the OS/version of installer you downloaded. Execute with ``bash`` regardless of ``csh``/``bash`` shell. If you're a ``bash`` user, it's convenient to agree to its offer to prepend ``conda`` commands to your :envvar:`PATH` in ``~/.bashrc``. If you're a ``csh``/``tcsh`` user, it's convenient to do the same by hand to your ``~/.tcshrc``: ``setenv PATH /path/to/miniconda/bin:${PATH}``. Further directions assume that the ``conda`` command is in your path; you may have to log out and log back in for ``which conda`` to return correctly.
psi4-1.3.2/doc/sphinxman/source/conda.rst-418-
##############################################
psi4-1.3.2/doc/sphinxman/source/dcft.rst-159-combination of the ODC-13 method with a three-particle energy correction
psi4-1.3.2/doc/sphinxman/source/dcft.rst:160:[:math:`\mbox{ODC-13$(\lambda_3)$}`] can be used (see below).
psi4-1.3.2/doc/sphinxman/source/dcft.rst-161-For the detailed comparison of the quality of these methods we refer
##############################################
psi4-1.3.2/doc/sphinxman/source/dcft.rst-176-combination of the ODC-13 functional with the :math:`(\lambda_3)` correction
psi4-1.3.2/doc/sphinxman/source/dcft.rst:177:[denoted as :math:`\mbox{ODC-13$(\lambda_3)$}`] has been shown to provide highly
psi4-1.3.2/doc/sphinxman/source/dcft.rst-178-accurate results for open-shell molecules near equilibrium geometries.
##############################################
psi4-1.3.2/doc/sphinxman/source/dcft.rst-289- +-------------------------------------+--------------------------------------------------------------+---------+----------+------------------------+
psi4-1.3.2/doc/sphinxman/source/dcft.rst:290: | :math:`\mbox{ODC-12$(\lambda_3)$}` | SIMULTANEOUS, QC | Y | N | UHF |
psi4-1.3.2/doc/sphinxman/source/dcft.rst-291- +-------------------------------------+--------------------------------------------------------------+---------+----------+------------------------+
psi4-1.3.2/doc/sphinxman/source/dcft.rst:292: | :math:`\mbox{ODC-13$(\lambda_3)$}` | SIMULTANEOUS, QC | Y | N | UHF |
psi4-1.3.2/doc/sphinxman/source/dcft.rst-293- +-------------------------------------+--------------------------------------------------------------+---------+----------+------------------------+
##############################################
psi4-1.3.2/doc/sphinxman/source/documentation.rst-151-signs is offset from other text. That is, expressions of the form
psi4-1.3.2/doc/sphinxman/source/documentation.rst:152::regexp:`^ $latex math$[., ]$` (pseudo-regex) are good, while ``H$_2$O`` and LaTeX tables
psi4-1.3.2/doc/sphinxman/source/documentation.rst-153-are not translated correctly. Python docstrings are absorbed as-is, so
psi4-1.3.2/doc/sphinxman/source/documentation.rst:154:please use reST math formatting (essentially ``$latex math$`` :math:`\Rightarrow`
psi4-1.3.2/doc/sphinxman/source/documentation.rst-155-``:math:`latex math```).
##############################################
psi4-1.3.2/doc/sphinxman/source/external.rst-97-For batch jobs running through a queue, it might be more convenient to use an
psi4-1.3.2/doc/sphinxman/source/external.rst:98:environmental variable (in this case ``$MYSCRATCH``) to set the scratch directory;
psi4-1.3.2/doc/sphinxman/source/external.rst-99-the following code will do that::
##############################################
psi4-1.3.2/doc/sphinxman/source/external.rst-168-
psi4-1.3.2/doc/sphinxman/source/external.rst:169:To set up the scratch path from a variable ``$MYSCRATCH``::
psi4-1.3.2/doc/sphinxman/source/external.rst-170-
##############################################
psi4-1.3.2/doc/sphinxman/source/external.rst-315-
psi4-1.3.2/doc/sphinxman/source/external.rst:316: foreach i (`sort $PBS_NODEFILE | uniq`)
psi4-1.3.2/doc/sphinxman/source/external.rst-317- echo "Creating scratch directory " $myscratch " on " $i
##############################################
psi4-1.3.2/doc/sphinxman/source/external.rst-328-
psi4-1.3.2/doc/sphinxman/source/external.rst:329: foreach i (`sort $PBS_NODEFILE | uniq`)
psi4-1.3.2/doc/sphinxman/source/external.rst-330- echo "Removing scratch directory " $myscratch " on " $i
##############################################
psi4-1.3.2/doc/sphinxman/source/external.rst-354-
psi4-1.3.2/doc/sphinxman/source/external.rst:355:Then, we move to the working directory using PBS variable ``$PBS_O_WORKDIR`` and
psi4-1.3.2/doc/sphinxman/source/external.rst:356:we create scratch directories on every node, using the ``$PBS_NODEFILE`` which
psi4-1.3.2/doc/sphinxman/source/external.rst-357-points to a file containing a list of the nodes attributed to the job. ::
##############################################
psi4-1.3.2/doc/sphinxman/source/external.rst-361-
psi4-1.3.2/doc/sphinxman/source/external.rst:362: foreach i (`sort $PBS_NODEFILE | uniq`)
psi4-1.3.2/doc/sphinxman/source/external.rst-363- echo "Creating scratch directory " $myscratch " on " $i
##############################################
psi4-1.3.2/doc/sphinxman/source/external.rst-380-plugins in |PSIfour| and should point to the directories where they can be found. In the
psi4-1.3.2/doc/sphinxman/source/external.rst:381:present example, we make sure the variable is set with ``if ! ( $?PSIPATH ) setenv PSIPATH ""``
psi4-1.3.2/doc/sphinxman/source/external.rst-382-before adding more paths to it. Finally, :envvar:`PSI_SCRATCH` should point to a fast, existing
##############################################
psi4-1.3.2/doc/sphinxman/source/external.rst-390-
psi4-1.3.2/doc/sphinxman/source/external.rst:391: foreach i (`sort $PBS_NODEFILE | uniq`)
psi4-1.3.2/doc/sphinxman/source/external.rst-392- echo "Removing scratch directory " $myscratch " on " $i
##############################################
psi4-1.3.2/doc/sphinxman/source/libefp.rst-127- file should be lowercase and have extension ``.efp``. The molecule name
psi4-1.3.2/doc/sphinxman/source/libefp.rst:128: within the file, *e.g.*, ``$NH3`` must correspond to the name of the
psi4-1.3.2/doc/sphinxman/source/libefp.rst-129- fragment file.
##############################################
psi4-1.3.2/doc/sphinxman/source/manage_git.rst-321-
psi4-1.3.2/doc/sphinxman/source/manage_git.rst:322:First, what's happening? ``sys.path`` (where modules can be imported from in python) starts with ``''``. If you `export PYTHONPATH={objdir}/stage/{prefix}/lib/{pymod_lib_dir}:$PYTHONPATH` to make PsiAPI easy, that inserts starting in pos’n 1 (0-indexed), so ``''`` still at the head of ``sys.path``. Now, if you try to run a psiapi/python file from ``{top-level-psi4-dir}`` that contains ``import psi4``, it will find the source tree ``psi4/__init__.py`` and fail because there’s no ``core.so`` around. That is, it’s finding what looks to be the psi4 module dir structure ``.`` when the one it wants is what you inserted into PYTHONPATH at pos’n 1.
psi4-1.3.2/doc/sphinxman/source/manage_git.rst-323-
##############################################
psi4-1.3.2/doc/sphinxman/source/plugins.rst-120-compiler installed alongside ``psi4`` itself in the Conda distribution
psi4-1.3.2/doc/sphinxman/source/plugins.rst:121:or environment (below, ``$PSI4CONDA``). On Mac, one must use
psi4-1.3.2/doc/sphinxman/source/plugins.rst-122-``libc++.so`` (*not* ``libstdc++.so``), and this can be accomplished by
##############################################
psi4-1.3.2/doc/sphinxman/source/plugins.rst-185-
psi4-1.3.2/doc/sphinxman/source/plugins.rst:186:Please note that the conda distribution must be in ``$PATH`` or the
psi4-1.3.2/doc/sphinxman/source/plugins.rst-187-conda enviroment must be activated before compilation and execution of
##############################################
psi4-1.3.2/doc/sphinxman/source/psiapi.ipynb-150- "source": [
psi4-1.3.2/doc/sphinxman/source/psiapi.ipynb:151: "Let's consider what we would do for an open-shell molecule, where not all the electrons are paired. For example, let's run a computation on methylene ($\\text{CH}_2$), whose ground electronic state has two unpaired electrons (triplet electronic state, or a spin multiplicity $2S + 1 = 3$). In this case, the default spin multiplicity (1) is not correct, so we need to tell the program the true value (3). Like many programs, Psi4 can get the charge and multiplicity as the first two integers in the Z-matrix (note the line with `0 3` at the beginning of the molecule specification below). In this example, we will also specify the bond length and bond angle as variables ($R$ and $A$), whose values are first stored and then inserted into the geometry specification using [Python 3 string formatting](https://docs.python.org/3.1/library/string.html#format-examples \"Python Documentation\")."
psi4-1.3.2/doc/sphinxman/source/psiapi.ipynb-152- ]
##############################################
psi4-1.3.2/doc/sphinxman/source/psiapi.ipynb-515- "\n",
psi4-1.3.2/doc/sphinxman/source/psiapi.ipynb:516: "And that's it! The only remaining part of the example is a little table of the different `R` values and the CP-corrected CCSD(T) energies, converted from atomic units (Hartree) to kcal mol$^{-1}$ by multiplying by the automatically-defined conversion factor `psi4.constants.hartree2kcalmol`. Psi4 provides several built-in physical constants and conversion factors, as described in the Psi4 manual section [Physical Constants](http://psicode.org/psi4manual/master/psithoninput.html#sec-physicalconstants \"Go to Manual\"). The table can be printed either to the screen, by using standard [Python `print()` syntax](https://docs.python.org/3/whatsnew/3.0.html#print-is-a-function \"Python Documentation\"), or to the designated output file `output.dat` using Psi4's built-in function ``psi4.core.print_out()`` [API](http://psicode.org/psi4manual/master/psi4api.html#psi4.core.print_out \"API Details\") (C style printing). \n",
psi4-1.3.2/doc/sphinxman/source/psiapi.ipynb-517- "\n",
##############################################
psi4-1.3.2/doc/sphinxman/source/quickaddalias.rst-39-.. note:: No recompile of the |PSIfour| program is necessary for changes made to
psi4-1.3.2/doc/sphinxman/source/quickaddalias.rst:40: files in ``$PSIDATADIR`` aka :source:`psi4/share/psi4`, including those described below.
psi4-1.3.2/doc/sphinxman/source/quickaddalias.rst-41-
##############################################
psi4-1.3.2/doc/sphinxman/source/quickadddatabase.rst-39-.. note:: No recompile of the PSI program is necessary for changes made to
psi4-1.3.2/doc/sphinxman/source/quickadddatabase.rst:40: files in ``$PSIDATADIR``, including those described below.
psi4-1.3.2/doc/sphinxman/source/quickadddatabase.rst-41-
##############################################
psi4-1.3.2/doc/sphinxman/source/quickadddatabase.rst-81- Move into the directory where all your xyz files are located. Run the
psi4-1.3.2/doc/sphinxman/source/quickadddatabase.rst:82: script, probably as ``$PSIDATADIR/scripts/ixyz2database.py``. (If you
psi4-1.3.2/doc/sphinxman/source/quickadddatabase.rst-83- run it in place, there won't be any path problems. It will ask a number of
##############################################
psi4-1.3.2/doc/sphinxman/source/simint.rst-57-runs libderiv from Libint for derivative integrals and simint for
psi4-1.3.2/doc/sphinxman/source/simint.rst:58:non-derivative integrals. Note that present AM maximum is ``$$(gg|gg)$$``
psi4-1.3.2/doc/sphinxman/source/simint.rst-59-
##############################################
psi4-1.3.2/external/common/hdf5/TargetHDF5Config.cmake.in-10-if(NOT TARGET tgt::hdf5)
psi4-1.3.2/external/common/hdf5/TargetHDF5Config.cmake.in:11: include("${CMAKE_CURRENT_LIST_DIR}/${PN}Targets.cmake")
psi4-1.3.2/external/common/hdf5/TargetHDF5Config.cmake.in-12- set(${PN}_VERSION @HDF5_VERSION@)
##############################################
psi4-1.3.2/external/common/lapack/TargetLAPACKConfig.cmake.in-15-if(NOT TARGET tgt::lapack)
psi4-1.3.2/external/common/lapack/TargetLAPACKConfig.cmake.in:16: include("${CMAKE_CURRENT_LIST_DIR}/${PN}Targets.cmake")
psi4-1.3.2/external/common/lapack/TargetLAPACKConfig.cmake.in-17-
##############################################
psi4-1.3.2/psi4/driver/json_wrapper.py-171-
psi4-1.3.2/psi4/driver/json_wrapper.py:172:## Execution functions
psi4-1.3.2/psi4/driver/json_wrapper.py-173-
##############################################
psi4-1.3.2/psi4/psi4Config.cmake.in-114-if(NOT TARGET ${PN}::core)
psi4-1.3.2/psi4/psi4Config.cmake.in:115: include("${CMAKE_CURRENT_LIST_DIR}/${PN}Targets.cmake")
psi4-1.3.2/psi4/psi4Config.cmake.in-116- set(PYBIND11_CPP_STANDARD "-std=c++@CMAKE_CXX_STANDARD@")
##############################################
psi4-1.3.2/psi4/share/psi4/basis/primitives/emsl_manipulate.pl-231-
psi4-1.3.2/psi4/share/psi4/basis/primitives/emsl_manipulate.pl:232:system ("mv merge-$file1-$file2.gbs merged.gbs");
psi4-1.3.2/psi4/share/psi4/basis/primitives/emsl_manipulate.pl-233-
##############################################
psi4-1.3.2/psi4/share/psi4/basis/primitives/make_dunning.pl-542-
psi4-1.3.2/psi4/share/psi4/basis/primitives/make_dunning.pl:543: system ("$emslmanipulate $plainbase $plainappend $mode quiet");
psi4-1.3.2/psi4/share/psi4/basis/primitives/make_dunning.pl-544-
##############################################
psi4-1.3.2/psi4/share/psi4/basis/primitives/make_dunning.pl-546-
psi4-1.3.2/psi4/share/psi4/basis/primitives/make_dunning.pl:547: system ("mv merged.gbs $plaindest");
psi4-1.3.2/psi4/share/psi4/basis/primitives/make_dunning.pl-548- printf "formed %-38s from %-38s and %-38s by $mode\n", $plaindest, $plainbase, $plainappend, $mode;
##############################################
psi4-1.3.2/psi4/share/psi4/basis/primitives/make_dunning.pl-576-
psi4-1.3.2/psi4/share/psi4/basis/primitives/make_dunning.pl:577: system ("cp $plainorigin $plaindest");
psi4-1.3.2/psi4/share/psi4/basis/primitives/make_dunning.pl-578- printf "copied %-38s from %-38s\n", $plaindest, $plainorigin;
##############################################
psi4-1.3.2/psi4/src/psi4/detci/b2brepl.cc-51-/* PROTOS */
psi4-1.3.2/psi4/src/psi4/detci/b2brepl.cc:52:extern int subgr_lex_addr(struct level *head, int *occs, int nel, int norb);
psi4-1.3.2/psi4/src/psi4/detci/b2brepl.cc-53-
##############################################
psi4-1.3.2/psi4/src/psi4/detci/b2brepl.cc-206- if (ijsym == 0) {
psi4-1.3.2/psi4/src/psi4/detci/b2brepl.cc:207: ridx = subgr_lex_addr(subgr_head, O, nel, norb);
psi4-1.3.2/psi4/src/psi4/detci/b2brepl.cc-208- if (ridx < 0) {
##############################################
psi4-1.3.2/psi4/src/psi4/detci/b2brepl.cc-271- }
psi4-1.3.2/psi4/src/psi4/detci/b2brepl.cc:272: ridx = subgr_lex_addr(subgr_head, T, nel, norb);
psi4-1.3.2/psi4/src/psi4/detci/b2brepl.cc-273- /* wouldn't be found if i is actually occupied */
##############################################
psi4-1.3.2/psi4/src/psi4/detci/b2brepl.cc-373-
psi4-1.3.2/psi4/src/psi4/detci/b2brepl.cc:374: ridx = subgr_lex_addr(subgr_head, T, nel, norb);
psi4-1.3.2/psi4/src/psi4/detci/b2brepl.cc-375- /* wouldn't be found if i is actually occupied */
##############################################
psi4-1.3.2/psi4/src/psi4/detci/import_vector.cc-54-
psi4-1.3.2/psi4/src/psi4/detci/import_vector.cc:55:extern int og_lex_addr(struct olsen_graph *Graph, int *occs, int nel, int *listnum);
psi4-1.3.2/psi4/src/psi4/detci/import_vector.cc:56:void stringset_translate_addr(StringSet *sset, int new_nel, int new_ndrc, int *pitz2corr, struct olsen_graph *Graph,
psi4-1.3.2/psi4/src/psi4/detci/import_vector.cc-57- int *new_list, int *new_idx);
##############################################
psi4-1.3.2/psi4/src/psi4/detci/import_vector.cc-100-
psi4-1.3.2/psi4/src/psi4/detci/import_vector.cc:101: stringset_translate_addr(alphastrings, CalcInfo_->num_alp_expl, CalcInfo_->num_drc_orbs, CalcInfo_->reorder.data(),
psi4-1.3.2/psi4/src/psi4/detci/import_vector.cc-102- AlphaG_, new_alphastr_list, new_alphastr_idx);
psi4-1.3.2/psi4/src/psi4/detci/import_vector.cc:103: stringset_translate_addr(betastrings, CalcInfo_->num_bet_expl, CalcInfo_->num_drc_orbs, CalcInfo_->reorder.data(),
psi4-1.3.2/psi4/src/psi4/detci/import_vector.cc-104- BetaG_, new_betastr_list, new_betastr_idx);
##############################################
psi4-1.3.2/psi4/src/psi4/detci/import_vector.cc-150-*/
psi4-1.3.2/psi4/src/psi4/detci/import_vector.cc:151:void stringset_translate_addr(StringSet *sset, int new_nel, int new_ndrc, int *pitz2corr, struct olsen_graph *Graph,
psi4-1.3.2/psi4/src/psi4/detci/import_vector.cc-152- int *new_list, int *new_idx) {
##############################################
psi4-1.3.2/psi4/src/psi4/detci/import_vector.cc-202-
psi4-1.3.2/psi4/src/psi4/detci/import_vector.cc:203: new_idx[s] = og_lex_addr(Graph, tmpocc, new_nel, &(new_list[s]));
psi4-1.3.2/psi4/src/psi4/detci/import_vector.cc-204- }
##############################################
psi4-1.3.2/psi4/src/psi4/detci/og_addr.cc-49-/* FUNCTION PROTOTYPES */
psi4-1.3.2/psi4/src/psi4/detci/og_addr.cc:50:int subgr_lex_addr(struct level *head, int *occs, int nel, int norb);
psi4-1.3.2/psi4/src/psi4/detci/og_addr.cc-51-
psi4-1.3.2/psi4/src/psi4/detci/og_addr.cc-52-/*
psi4-1.3.2/psi4/src/psi4/detci/og_addr.cc:53:** subgr_lex_addr(): Function takes a pointer to the head of a subgraph
psi4-1.3.2/psi4/src/psi4/detci/og_addr.cc-54-** and a list of occupied orbitals, and returns the lexical
##############################################
psi4-1.3.2/psi4/src/psi4/detci/og_addr.cc-64-*/
psi4-1.3.2/psi4/src/psi4/detci/og_addr.cc:65:int subgr_lex_addr(struct level *head, int *occs, int nel, int norb) {
psi4-1.3.2/psi4/src/psi4/detci/og_addr.cc-66- int i = 0, j = 1, c = 0;
##############################################
psi4-1.3.2/psi4/src/psi4/detci/og_addr.cc-91-/*
psi4-1.3.2/psi4/src/psi4/detci/og_addr.cc:92:** og_lex_addr(): Function determines the lexical address for a given
psi4-1.3.2/psi4/src/psi4/detci/og_addr.cc-93-** string. Also returns the id for the string list containing the
##############################################
psi4-1.3.2/psi4/src/psi4/detci/og_addr.cc-104-*/
psi4-1.3.2/psi4/src/psi4/detci/og_addr.cc:105:int og_lex_addr(struct olsen_graph *Graph, int *occs, int nel, int *listnum) {
psi4-1.3.2/psi4/src/psi4/detci/og_addr.cc-106- int i, j, irrep, code;
##############################################
psi4-1.3.2/psi4/src/psi4/detci/og_addr.cc-139-
psi4-1.3.2/psi4/src/psi4/detci/og_addr.cc:140: addr = subgr_lex_addr(subgraph->lvl, occs, nel, Graph->num_orb);
psi4-1.3.2/psi4/src/psi4/detci/og_addr.cc-141- return (addr);
##############################################
psi4-1.3.2/psi4/src/psi4/detci/olsengraph.cc-70-void og_fill(int num_el, int norb, int nirreps, int num_drc_orbs, struct olsen_graph *Graph);
psi4-1.3.2/psi4/src/psi4/detci/olsengraph.cc:71:int subgr_lex_addr(struct level *head, int *occs, int nel, int norb);
psi4-1.3.2/psi4/src/psi4/detci/olsengraph.cc:72:int og_lex_addr(struct olsen_graph *Graph, int *occs, int nel, int *listnum);
psi4-1.3.2/psi4/src/psi4/detci/olsengraph.cc-73-void og_print(struct olsen_graph *Graph);
##############################################
psi4-1.3.2/psi4/src/psi4/detci/set_ciblks.cc-42-
psi4-1.3.2/psi4/src/psi4/detci/set_ciblks.cc:43:extern int og_lex_addr(struct olsen_graph *Graph, int *occs, int nel, int *listnum);
psi4-1.3.2/psi4/src/psi4/detci/set_ciblks.cc-44-extern void print_ciblk_summary(std::string out);
##############################################
psi4-1.3.2/psi4/src/psi4/detci/set_ciblks.cc-116- for (i = 0; i < cnt2; i++) occs[cnt++] = occs2[i];
psi4-1.3.2/psi4/src/psi4/detci/set_ciblks.cc:117: CalcInfo_->ref_alp_rel = og_lex_addr(AlphaG_, occs, CalcInfo_->num_alp_expl, &(CalcInfo_->ref_alp_list));
psi4-1.3.2/psi4/src/psi4/detci/set_ciblks.cc-118- CalcInfo_->ref_alp = CalcInfo_->ref_alp_rel + AlphaG_->list_offset[CalcInfo_->ref_alp_list];
##############################################
psi4-1.3.2/psi4/src/psi4/detci/set_ciblks.cc-159- for (i = 0; i < cnt2; i++) occs[cnt++] = occs2[i];
psi4-1.3.2/psi4/src/psi4/detci/set_ciblks.cc:160: CalcInfo_->ref_bet_rel = og_lex_addr(BetaG_, occs, CalcInfo_->num_bet_expl, &(CalcInfo_->ref_bet_list));
psi4-1.3.2/psi4/src/psi4/detci/set_ciblks.cc-161- CalcInfo_->ref_bet = CalcInfo_->ref_bet_rel + BetaG_->list_offset[CalcInfo_->ref_bet_list];
##############################################
psi4-1.3.2/psi4/src/psi4/detci/stringlist.cc-70-
psi4-1.3.2/psi4/src/psi4/detci/stringlist.cc:71:extern int subgr_lex_addr(struct level *head, int *occs, int nel, int norb);
psi4-1.3.2/psi4/src/psi4/detci/stringlist.cc:72:extern int og_lex_addr(struct olsen_graph *Graph, int *occs, int nel, int *listnum);
psi4-1.3.2/psi4/src/psi4/detci/stringlist.cc-73-
##############################################
psi4-1.3.2/psi4/src/psi4/detci/stringlist.cc-129- for (i = 0; i < nel_expl; i++) occs[i] = outarr[i][walk];
psi4-1.3.2/psi4/src/psi4/detci/stringlist.cc:130: addr = subgr_lex_addr(subgraph->lvl, occs, nel_expl, Graph->num_orb);
psi4-1.3.2/psi4/src/psi4/detci/stringlist.cc-131-
##############################################
psi4-1.3.2/psi4/src/psi4/detci/stringlist.cc-211-
psi4-1.3.2/psi4/src/psi4/detci/stringlist.cc:212: addr = subgr_lex_addr(subgraph->lvl, occs, N, num_ci_orbs);
psi4-1.3.2/psi4/src/psi4/detci/stringlist.cc-213-
##############################################
psi4-1.3.2/psi4/src/psi4/detci/stringlist.cc-249- for (i = 0; i < nel; i++) O[i] = (string->occs)[i];
psi4-1.3.2/psi4/src/psi4/detci/stringlist.cc:250: stringridx = og_lex_addr(Graph, O, nel, &strlistnum);
psi4-1.3.2/psi4/src/psi4/detci/stringlist.cc-251-
##############################################
psi4-1.3.2/psi4/src/psi4/detci/stringlist.cc-305- if (!jused) T[l++] = U[j];
psi4-1.3.2/psi4/src/psi4/detci/stringlist.cc:306: ridx = og_lex_addr(Graph, T, nel, &listnum);
psi4-1.3.2/psi4/src/psi4/detci/stringlist.cc-307-
##############################################
psi4-1.3.2/psi4/src/psi4/libfock/cubature.cc-2161- // w[i] = muzero*w[i]*w[i]
psi4-1.3.2/psi4/src/psi4/libfock/cubature.cc:2162: // where muzero = $\int_0^\infty e^{-x}dx$ = 1.
psi4-1.3.2/psi4/src/psi4/libfock/cubature.cc-2163- // But that's not all; we have to multiply by r[i]*r[i] because a radial grid has
##############################################
psi4-1.3.2/tests/psitest.pl-264-
psi4-1.3.2/tests/psitest.pl:265: system("cat $target");
psi4-1.3.2/tests/psitest.pl:266: #system("cat $target >> $PSITEST_SUMMARY_FILE");
psi4-1.3.2/tests/psitest.pl-267-
##############################################
psi4-1.3.2/tests/psitest.pl-3149-
psi4-1.3.2/tests/psitest.pl:3150: my $psi_fail = system ("$psicmd");
psi4-1.3.2/tests/psitest.pl-3151- if ($clean_only == 1) {
##############################################
psi4-1.3.2/tests/psitest.pl-3160- my $psicmd = build_psi_cmd("psi4 -w", 1, $SRC_PATH, $PSITEST_EXEC_PATH, "");
psi4-1.3.2/tests/psitest.pl:3161: system("$psicmd");
psi4-1.3.2/tests/psitest.pl-3162- exit($interrupted);
##############################################
psi4-1.3.2/debian/tests/testsuite.sh-16- # Skip smoketests that require currently unavailable features
psi4-1.3.2/debian/tests/testsuite.sh:17: if `echo $t | egrep -q '(dftd3|v2rdm_casscf|gdma|snsmp2|libefp|gcp.hf3c|dkh|pcmsolver|mrcc|ccsorttransqt2|cfour)'` ; then
psi4-1.3.2/debian/tests/testsuite.sh-18- echo "Skipping test ${t}"
##############################################
psi4-1.3.2/debian/tests/testsuite.sh-21- echo -n "Running test ${t}... "
psi4-1.3.2/debian/tests/testsuite.sh:22: LOGFILE=`basename $t`.log
psi4-1.3.2/debian/tests/testsuite.sh-23- mkdir -p $t; cd $t