Merge branch 'master' into dsrg-mrpt

NOTICE

@@ -1,6 +1,7 @@
 The MC-PDFT module within this package was developed by:
 
 (in chronological order of first commit)
+Qiming Sun
 Matthew R Hermes (University of Chicago)
 Dayou Zhang (University of Minnesota)
 Aleksandr Lykhin (University of Chicago)
@@ -12,3 +13,4 @@ Bhavnesh Jangid
 Shirong Wang
 Jiachen Li <[email protected]>
 Jincheng Yu <[email protected]>
+Peng Bao

examples/mcpdft/03-metaGGA_functionals.py

@@ -0,0 +1,30 @@
+#!/usr/bin/env/python
+from pyscf import gto, scf, mcpdft
+
+mol = gto.M (
+    atom = 'O 0 0 0; O 0 0 1.2',
+    basis = 'ccpvdz',
+    spin = 2)
+
+mf = scf.RHF (mol).run ()
+
+# The translation of Meta-GGAs and hybrid-Meta-GGAs [PNAS, 122, 1, 2025, e2419413121; https://doi.org/10.1073/pnas.2419413121]
+
+# Translated-Meta-GGA
+mc = mcpdft.CASCI(mf, 'tM06L', 6, 8).run ()
+
+# Hybrid-Translated-Meta-GGA
+tM06L0 = 't' + mcpdft.hyb('M06L',0.25, hyb_type='average')
+mc = mcpdft.CASCI(mf, tM06L0, 6, 8).run ()
+
+# MC23: meta-hybrid on-top functional [PNAS, 122, 1, 2025, e2419413121; https://doi.org/10.1073/pnas.2419413121]
+
+# State-Specific
+mc = mcpdft.CASCI(mf, 'MC23', 6, 8)
+mc.kernel()
+
+# State-average
+nroots=2
+mc = mcpdft.CASCI(mf, 'MC23', 6, 8)
+mc.fcisolver.nroots=nroots
+mc.kernel()[0]

examples/msdft/01-simple-noci.py

@@ -0,0 +1,34 @@
+#!/usr/bin/env/python
+
+# Author: Peng Bao <[email protected]>
+# Edited by: Qiming Sun <[email protected]>
+
+from pyscf import gto, msdft
+
+mol = gto.M(atom='''
+H 1.080977 -2.558832 0.000000
+H -1.080977 2.558832 0.000000
+H 2.103773 -1.017723 0.000000
+H -2.103773 1.017723 0.000000
+H -0.973565 -1.219040 0.000000
+H 0.973565 1.219040 0.000000
+C 0.000000 0.728881 0.000000
+C 0.000000 -0.728881 0.000000
+C 1.117962 -1.474815 0.000000
+C -1.117962 1.474815 0.000000
+''', basis='sto-3g')
+
+mf = msdft.NOCI(mol)
+mf.xc = 'pbe0'
+
+h = homo = mol.nelec[0] - 1
+l = h + 1
+# Single excitation orbital pair
+mf.s = [[h,l],[h-1,l],[h,l+1],[h-1,l+1]]
+# Double excitation orbital pair
+mf.d = [[h,l]]
+
+mf.run()
+# reference:
+#[-153.93158107 -153.8742658  -153.82198958 -153.69666086 -153.59511111
+# -153.53734913 -153.5155775  -153.47367943 -153.40221993 -153.37353437]

pyscf/lib/CMakeLists.txt

@@ -89,13 +89,14 @@ if(NOT PYSCF_SOURCE_DIR)
 endif()
 message(STATUS "Include pyscf source dir: ${PYSCF_SOURCE_DIR}")
 include_directories(${PYSCF_SOURCE_DIR}/lib ${PYSCF_SOURCE_DIR}/lib/deps/include)
-include_directories(${CINT_DIR}/include)
+include_directories(${CMAKE_INSTALL_PREFIX}/include)
 configure_file(
   "${PYSCF_SOURCE_DIR}/lib/config.h.in"
   "${PYSCF_SOURCE_DIR}/lib/config.h")
 # to find config.h
 link_directories(${PYSCF_SOURCE_DIR}/lib/deps/lib ${PYSCF_SOURCE_DIR}/lib/deps/lib64)
 link_directories(${PYSCF_SOURCE_DIR}/lib)
+link_directories(${CMAKE_INSTALL_PREFIX}/lib ${CMAKE_INSTALL_PREFIX}/lib64)
 message(STATUS "${PYSCF_SOURCE_DIR}/lib may need to be put in the environment LD_LIBRARY_PATH")
 
 # See also https://gitlab.kitware.com/cmake/community/wikis/doc/cmake/RPATH-handling

pyscf/lrdf/test/test_lrdf.py

@@ -54,8 +54,8 @@ def test_get_jk_sr(self):
         vj, vk = with_df._get_jk_sr(dm[None])
         with mol.with_range_coulomb(-0.15):
             jref, kref = hf.get_jk(mol, dm)
-        self.assertAlmostEqual(abs(jref-vj[0]).max(), 0, 11)
-        self.assertAlmostEqual(abs(kref-vk[0]).max(), 0, 11)
+        self.assertAlmostEqual(abs(jref-vj[0]).max(), 0, 8)
+        self.assertAlmostEqual(abs(kref-vk[0]).max(), 0, 8)
 
 if __name__ == "__main__":
     print('Full Tests for LRDF')

pyscf/mcpdft/__init__.py

@@ -21,11 +21,29 @@
 from pyscf.lib import logger
 from pyscf.mcscf import mc1step, casci
 
+def _sanity_check_of_mol(mc_or_mf_or_mol):
+    '''
+    Sanity check to ensure input is a mol object, not a cell object.
+    Raises an error for cell objects.
+    '''
+    from pyscf.pbc import gto as pbcgto
+    if isinstance(mc_or_mf_or_mol, (mc1step.CASSCF, casci.CASCI)):
+        mol = mc_or_mf_or_mol._scf.mol
+    elif isinstance(mc_or_mf_or_mol, gto.Mole):
+        mol = mc_or_mf_or_mol
+    else:
+        mol = mc_or_mf_or_mol.mol
+
+    if isinstance(mol, pbcgto.cell.Cell):
+        raise NotImplementedError("MCPDFT not implemented for PBC")
+
 # NOTE: As of 02/06/2022, initializing PySCF mcscf classes with a symmetry-enabled molecule
 # doesn't work.
 
 def _MCPDFT (mc_class, mc_or_mf_or_mol, ot, ncas, nelecas, ncore=None, frozen=None,
              **kwargs):
+    # Raise an error if mol is a cell object.
+    _sanity_check_of_mol(mc_or_mf_or_mol)
     if isinstance (mc_or_mf_or_mol, (mc1step.CASSCF, casci.CASCI)):
         mc0 = mc_or_mf_or_mol
         mf_or_mol = mc_or_mf_or_mol._scf

pyscf/mcpdft/_libxc.py

@@ -13,8 +13,8 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 #
-from pyscf.dft.libxc import XC_ALIAS, XC_CODES, XC_KEYS
-from pyscf.dft.libxc import hybrid_coeff, rsh_coeff
+from pyscf.dft2.libxc import XC_ALIAS, XC_CODES, XC_KEYS
+from pyscf.dft2.libxc import hybrid_coeff, rsh_coeff
 from pyscf import lib
 
 XC_ALIAS_KEYS = set (XC_ALIAS.keys ())