Merge branch 'pyscf:master' into master

.gitignore

@@ -15,6 +15,8 @@ output/
 *.swo
 *.swp
 *~
+*.log
+*.h5
 **/qchem_input.in
 #*
 dockerfiles/manylinux/wheelhouse

README.md

@@ -50,7 +50,7 @@ Features
 - Dispersion corrections via [DFTD3](https://github.com/dftd3/simple-dftd3) and [DFTD4](https://github.com/dftd4/dftd4);
 - Nonlocal functional correction (vv10) for SCF and gradient;
 - ECP is supported and calculated on CPU;
-- PCM solvent models and their analytical gradients;
+- PCM solvent models, analytical gradients, and semi-analytical Hessian matrix;
 
 Limitations
 --------
@@ -68,7 +68,7 @@ Examples
 import pyscf
 from gpu4pyscf.dft import rks
 
-atom =''' 
+atom ='''
 O       0.0000000000    -0.0000000000     0.1174000000
 H      -0.7570000000    -0.0000000000    -0.4696000000
 H       0.7570000000     0.0000000000    -0.4696000000
@@ -91,7 +91,7 @@ Find more examples in gpu4pyscf/examples
 
 Benchmarks
 --------
-Speedup with GPU4PySCF v0.6.0 over Q-Chem 6.1 (Desity fitting, SCF, def2-tzvpp, def2-universal-jkfit, (99,590))
+Speedup with GPU4PySCF v0.6.0 on A100-80G over Q-Chem 6.1 on 32-cores CPU (Desity fitting, SCF, def2-tzvpp, def2-universal-jkfit, B3LYP, (99,590))
 
 | mol               |   natm |    LDA |    PBE |   B3LYP |    M06 |   wB97m-v |
 |:------------------|-------:|-------:|-------:|--------:|-------:|----------:|

benchmarks/df/dft_driver.py

@@ -1,3 +1,18 @@
+# Copyright 2023 The GPU4PySCF Authors. All Rights Reserved.
+#
+# This program is free software: you can redistribute it and/or modify
+# it under the terms of the GNU General Public License as published by
+# the Free Software Foundation, either version 3 of the License, or
+# (at your option) any later version.
+#
+# This program 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 General Public License for more details.
+#
+# You should have received a copy of the GNU General Public License
+# along with this program.  If not, see <http://www.gnu.org/licenses/>.
+
 import os
 import csv
 import pyscf
@@ -88,16 +103,16 @@ def run_dft(path, filename):
 
     hess_time = -1
     if args.with_hessian:
-        #try:
-        start_time = time.time()
-        h = mf.Hessian()
-        h.auxbasis_response = 1
-        h.max_memory = 40000
-        hess = h.kernel().reshape([3*mol.natm, 3*mol.natm])
-        hess_time = time.time() - start_time
-        #except Exception:
-        #   hess_time = -1
-        #    hess = -1
+        try:
+            start_time = time.time()
+            h = mf.Hessian()
+            h.auxbasis_response = 1
+            h.max_memory = 40000
+            hess = h.kernel().reshape([3*mol.natm, 3*mol.natm])
+            hess_time = time.time() - start_time
+        except Exception:
+            hess_time = -1
+            hess = -1
 
     np.savez(args.output_path+filename+'.npz', e_dft=e_dft, grad=f, hess=hess)
     return mol.natm, mol.nao, scf_time, grad_time, hess_time, e_dft