SCF: fix up SCF_TYPE, license, efp linking and vars, remove unused he…

…ader
psi4 · Aug 2, 2018 · f73256c · f73256c
1 parent d2324d5
commit f73256c
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Showing 13 changed files with 46 additions and 33 deletions.
diff --git a/.travis.yml b/.travis.yml
@@ -172,13 +172,12 @@ before_script:
     -DENABLE_libefp=ON
     -DENABLE_erd=OFF
     -DENABLE_gdma=ON
-    -DENABLE_PCMSolver=ON
+    -DENABLE_PCMSolver=OFF
     -DENABLE_simint=ON
     -DENABLE_snsmp2=OFF
     -DENABLE_v2rdm_casscf=OFF
     -DENABLE_PLUGIN_TESTING=ON
     -DCMAKE_INSTALL_PREFIX=${TRAVIS_BUILD_DIR}/Install
-    -DENABLE_PLUGIN_TESTING=ON
 - cd build
 - ../.scripts/travis_build.sh
 script:

diff --git a/psi4/driver/procrouting/proc.py b/psi4/driver/procrouting/proc.py
@@ -4253,7 +4253,7 @@ def run_efp(name, **kwargs):
     core.print_out(efpobj.geometry_summary(units_to_bohr=constants.bohr2angstroms))
 
     # set options
-    # * 'chtr', 'ai_exch', 'ai_disp', 'ai_chtr' may be enabled in a future libefp release
+    # * 'chtr', 'qm_exch', 'qm_disp', 'qm_chtr' may be enabled in a future libefp release
     efpopts = {}
     for opt in ['elst', 'exch', 'ind', 'disp',
                    'elst_damping', 'ind_damping', 'disp_damping']:

diff --git a/psi4/driver/procrouting/scf_proc/__init__.py b/psi4/driver/procrouting/scf_proc/__init__.py
@@ -1,3 +1,31 @@
+#
+# @BEGIN LICENSE
+#
+# Psi4: an open-source quantum chemistry software package
+#
+# Copyright (c) 2007-2018 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
+#
+
 """
 A helper folder for auxiliary SCF funcitons and iterations.
 """

diff --git a/psi4/driver/procrouting/scf_proc/efp.py b/psi4/driver/procrouting/scf_proc/efp.py
@@ -3,7 +3,7 @@
 #
 # Psi4: an open-source quantum chemistry software package
 #
-# Copyright (c) 2007-2017 The Psi4 Developers.
+# Copyright (c) 2007-2018 The Psi4 Developers.
 #
 # The copyrights for code used from other parties are included in
 # the corresponding files.
@@ -50,7 +50,7 @@ def get_qm_atoms_opts(mol):
         coords.append(mol.z(iat))
 
     # set options
-    # * 'chtr', 'ai_exch', 'ai_disp', 'ai_chtr' may be enabled in a future libefp release
+    # * 'chtr', 'qm_exch', 'qm_disp', 'qm_chtr' may be enabled in a future libefp release
     opts = {}
     for opt in ['elst', 'exch', 'ind', 'disp',
                 'elst_damping', 'ind_damping', 'disp_damping']:
@@ -65,8 +65,6 @@ def get_qm_atoms_opts(mol):
     return ptc, coords, opts
 
 
-
-
 def modify_Fock_permanent(mol, mints, verbose=1):
     """Computes array of the EFP contribution to the potential felt by
     QM atoms due to permanent EFP moments. Used for SCF procedure.

diff --git a/psi4/driver/procrouting/scf_proc/scf_iterator.py b/psi4/driver/procrouting/scf_proc/scf_iterator.py
@@ -3,7 +3,7 @@
 #
 # Psi4: an open-source quantum chemistry software package
 #
-# Copyright (c) 2007-2017 The Psi4 Developers.
+# Copyright (c) 2007-2018 The Psi4 Developers.
 #
 # The copyrights for code used from other parties are included in
 # the corresponding files.
@@ -61,13 +61,13 @@ def scf_compute_energy(self):
     returns the SCF energy computed by finalize_energy().
 
     """
-    if core.get_option('SCF', 'DF_SCF_GUESS') and (core.get_option('SCF', 'SCF_TYPE') == 'DIRECT'):
+    if core.get_option('SCF', 'DF_SCF_GUESS') and (core.get_global_option('SCF_TYPE') == 'DIRECT'):
         # speed up DIRECT algorithm (recomputes full (non-DF) integrals
         #   each iter) by first converging via fast DF iterations, then
         #   fully converging in fewer slow DIRECT iterations. aka Andy trick 2.0
         core.print_out("  Starting with a DF guess...\n\n")
-        with p4util.OptionsStateCM(['SCF', 'SCF_TYPE']):
-            core.set_local_option('SCF', 'SCF_TYPE', 'DF')
+        with p4util.OptionsStateCM(['SCF_TYPE']):
+            core.set_global_option('SCF_TYPE', 'DF')
             self.initialize()
             try:
                 self.iterations()
@@ -163,7 +163,7 @@ def scf_initialize(self):
 
 def scf_iterate(self, e_conv=None, d_conv=None):
 
-    df = core.get_option('SCF', "SCF_TYPE") == "DF"
+    is_dfjk = core.get_global_option('SCF_TYPE').endswith('DF')
     verbose = core.get_option('SCF', "PRINT")
     reference = core.get_option('SCF', "REFERENCE")
 
@@ -176,8 +176,6 @@ def scf_iterate(self, e_conv=None, d_conv=None):
     frac_enabled = _validate_frac()
     efp_enabled = hasattr(self.molecule(), 'EFP')
 
-    is_dfjk = core.get_global_option('SCF_TYPE').endswith('DF')
-
     if self.iteration_ < 2:
         core.print_out("  ==> Iterations <==\n\n")
         core.print_out("%s                        Total Energy        Delta E     RMS |[F,P]|\n\n" % ("   "

diff --git a/psi4/src/CMakeLists.txt b/psi4/src/CMakeLists.txt
@@ -10,14 +10,14 @@ set(sources_list
         export_benchmarks.cc
         export_blas_lapack.cc
         export_cubeprop.cc
-        export_pcm.cc
+        export_diis.cc
         export_fock.cc
         export_functional.cc
         export_mints.cc
         export_misc.cc
         export_oeprop.cc
+        export_pcm.cc
         export_plugins.cc
-        export_diis.cc
         export_psio.cc
         export_trans.cc
         export_wavefunction.cc
@@ -38,9 +38,6 @@ endif()
 if(TARGET dkh::dkh)
     target_compile_definitions(core PRIVATE $<TARGET_PROPERTY:dkh::dkh,INTERFACE_COMPILE_DEFINITIONS>)
 endif()
-if(TARGET libefp::efp)
-    target_compile_definitions(core PRIVATE $<TARGET_PROPERTY:libefp::efp,INTERFACE_COMPILE_DEFINITIONS>)
-endif()
 if(TARGET PCMSolver::pcm)
     target_compile_definitions(core PRIVATE $<TARGET_PROPERTY:PCMSolver::pcm,INTERFACE_COMPILE_DEFINITIONS>)
 endif()

diff --git a/psi4/src/core.cc b/psi4/src/core.cc
@@ -71,15 +71,15 @@ using namespace psi;
 void export_benchmarks(py::module&);
 void export_blas_lapack(py::module&);
 void export_cubeprop(py::module&);
-void export_pcm(py::module&);
+void export_diis(py::module&);
 void export_fock(py::module&);
 void export_functional(py::module&);
 void export_mints(py::module&);
 void export_misc(py::module&);
 void export_oeprop(py::module&);
+void export_pcm(py::module&);
 void export_plugins(py::module&);
 void export_psio(py::module&);
-void export_diis(py::module&);
 void export_wavefunction(py::module&);
 void export_options(py::module&);
 void export_trans(py::module&);

diff --git a/psi4/src/export_diis.cc b/psi4/src/export_diis.cc
@@ -3,7 +3,7 @@
  *
  * Psi4: an open-source quantum chemistry software package
  *
- * Copyright (c) 2007-2017 The Psi4 Developers.
+ * Copyright (c) 2007-2018 The Psi4 Developers.
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

diff --git a/psi4/src/export_pcm.cc b/psi4/src/export_pcm.cc
@@ -3,7 +3,7 @@
  *
  * Psi4: an open-source quantum chemistry software package
  *
- * Copyright (c) 2007-2017 The Psi4 Developers.
+ * Copyright (c) 2007-2018 The Psi4 Developers.
  *
  * The copyrights for code used from other parties are included in
  * the corresponding files.

diff --git a/psi4/src/psi4/dfmp2/mp2.cc b/psi4/src/psi4/dfmp2/mp2.cc
@@ -108,7 +108,7 @@ void DFMP2::compute_opdm_and_nos(const SharedMatrix Dnosym, SharedMatrix Dso, Sh
         if (symcol != nmopi_[h]) {
             outfile->Printf(
                 "Problem determining natural orbital and density matrix symmetries.\n"
-                "Future calls to oeprop will not work, using this density.  Try disabling symmetry.\n\n");
+                "Future calls to oeprop using this density will not work. Try disabling symmetry.\n\n");
             occ->zero();
             Cno->zero();
             Dso->zero();

diff --git a/psi4/src/psi4/libpsi4util/process.cc b/psi4/src/psi4/libpsi4util/process.cc
@@ -32,8 +32,6 @@
 #include "psi4/libpsi4util/PsiOutStream.h"
 #include "psi4/libpsi4util/process.h"
 
-#include <regex>
-
 //MKL Header
 #ifdef USING_LAPACK_MKL
 #include <mkl.h>

diff --git a/psi4/src/psi4/libscf_solver/hf.cc b/psi4/src/psi4/libscf_solver/hf.cc
@@ -369,12 +369,7 @@ void HF::integrals() {
         throw PSIEXCEPTION("GTFock was not compiled in this version.\n");
 #endif
     } else {
-
-        if (options_.get_str("SCF_TYPE") == "DF") {
-            jk_ = JK::build_JK(get_basisset("ORBITAL"), get_basisset("DF_BASIS_SCF"), options_, functional_->is_x_lrc(), effective_memory);
-        } else {
-            jk_ = JK::build_JK(get_basisset("ORBITAL"), BasisSet::zero_ao_basis_set(), options_, functional_->is_x_lrc(), effective_memory);
-        }
+        jk_ = JK::build_JK(get_basisset("ORBITAL"), get_basisset("DF_BASIS_SCF"), options_, functional_->is_x_lrc(), effective_memory);
     }
 
     // Tell the JK to print

diff --git a/tests/CMakeLists.txt b/tests/CMakeLists.txt
@@ -55,7 +55,7 @@ foreach(test_name adc1 adc2 casscf-fzc-sp casscf-semi casscf-sa-sp ao-casscf-sp
                   dfomp3-grad1 dfomp3-grad2 dfomp2p5-1 dfomp2p5-2 dfomp2p5-grad1
                   dft-grad-lr1 dft-grad-lr2 dft-grad-lr3 dft-grad-disk
                   dfomp2p5-grad2 dfrasscf-sp dfscf-bz2 dft-b2plyp dft-grac dft-ghost dft-grad-meta
-                  dft-freq dft-grad1 dft-grad2 dft-psivar dft-b3lyp dft1 dft-vv10 
+                  dft-freq dft-grad1 dft-grad2 dft-psivar dft-b3lyp dft1 dft-vv10
                   dft1-alt dft2 dft3 dft-omega docs-bases docs-dft extern1 extern2
                   fsapt1 fsapt2 fsapt-terms fsapt-allterms isapt1 isapt2
                   fci-dipole fci-h2o fci-h2o-2 fci-h2o-fzcv fci-tdm fci-tdm-2