1#!/usr/bin/env python 2# Copyright 2014-2018 The PySCF Developers. All Rights Reserved. 3# 4# Licensed under the Apache License, Version 2.0 (the "License"); 5# you may not use this file except in compliance with the License. 6# You may obtain a copy of the License at 7# 8# http://www.apache.org/licenses/LICENSE-2.0 9# 10# Unless required by applicable law or agreed to in writing, software 11# distributed under the License is distributed on an "AS IS" BASIS, 12# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. 13# See the License for the specific language governing permissions and 14# limitations under the License. 15 16import unittest 17import numpy 18from pyscf import lib 19from pyscf.pbc import gto as pgto 20from pyscf.pbc import scf as pscf 21from pyscf.pbc.scf import stability 22 23L = 4 24n = 15 25cell = pgto.Cell() 26cell.build(unit = 'B', 27 verbose = 5, 28 output = '/dev/null', 29 a = ((L,0,0),(0,L,0),(0,0,L)), 30 mesh = [n,n,n], 31 atom = [['He', (L/2.-.5,L/2.,L/2.-.5)], 32 ['He', (L/2. ,L/2.,L/2.+.5)]], 33 basis = { 'He': [[0, (0.8, 1.0)], 34 [0, (1.0, 1.0)], 35 [0, (1.2, 1.0)]]}) 36 37numpy.random.seed(4) 38kpts = numpy.random.random((1,3)) 39 40def tearDownModule(): 41 global cell 42 cell.stdout.close() 43 del cell 44 45 46class KnownValues(unittest.TestCase): 47 def test_hf_stability(self): 48 mf = pscf.RHF(cell, exxdiv='ewald').run(conv_tol=1e-12) 49 mo_i, mo_e = mf.stability(internal=True, external=True) 50 self.assertAlmostEqual(abs(mf.mo_coeff-mo_i).max(), 0, 9) 51 52 def test_khf_stability(self): 53 kmf = pscf.KRHF(cell, kpts, exxdiv='ewald').run(conv_tol=1e-12) 54 mo_i, mo_e = kmf.stability(internal=True, external=True) 55 self.assertAlmostEqual(abs(kmf.mo_coeff[0]-mo_i[0]).max(), 0, 9) 56 57 hop2, hdiag2 = stability._gen_hop_rhf_external(kmf) 58 self.assertAlmostEqual(lib.fp(hdiag2), 18.528134783454508, 7) 59 self.assertAlmostEqual(lib.fp(hop2(hdiag2)), 108.99683506471919, 5) 60 61 def test_uhf_stability(self): 62 umf = pscf.UHF(cell, exxdiv='ewald').run(conv_tol=1e-12) 63 mo_i, mo_e = umf.stability(internal=True, external=True) 64 self.assertAlmostEqual(abs(umf.mo_coeff[0]-mo_i[0]).max(), 0, 9) 65 self.assertAlmostEqual(abs(umf.mo_coeff[1]-mo_i[1]).max(), 0, 9) 66 67 def test_kuhf_stability(self): 68 kumf = pscf.KUHF(cell, kpts, exxdiv='ewald').run(conv_tol=1e-12) 69 mo_i, mo_e = kumf.stability(internal=True, external=True) 70 self.assertAlmostEqual(abs(kumf.mo_coeff[0][0]-mo_i[0][0]).max(), 0, 9) 71 self.assertAlmostEqual(abs(kumf.mo_coeff[1][0]-mo_i[1][0]).max(), 0, 9) 72 73 hop2, hdiag2 = stability._gen_hop_uhf_external(kumf) 74 self.assertAlmostEqual(lib.fp(hdiag2), 10.977759629315884, 7) 75 self.assertAlmostEqual(lib.fp(hop2(hdiag2)), 86.425042652868, 5) 76 77 def test_rotate_mo(self): 78 numpy.random.seed(4) 79 def occarray(nmo, nocc): 80 occ = numpy.zeros(nmo) 81 occ[:nocc] = 2 82 return occ 83 mo_coeff = [numpy.random.random((8,8)), 84 numpy.random.random((8,7)), 85 numpy.random.random((8,8))] 86 mo_occ = [occarray(8, 3), occarray(7, 3), occarray(8, 2)] 87 dx = numpy.random.random(15+12+12) 88 mo1 = stability._rotate_mo(mo_coeff, mo_occ, dx) 89 self.assertAlmostEqual(lib.fp(mo1[0]), 1.1090134286653903, 12) 90 self.assertAlmostEqual(lib.fp(mo1[1]), 1.0665953580532537, 12) 91 self.assertAlmostEqual(lib.fp(mo1[2]), -5.008202013953201, 12) 92 93if __name__ == "__main__": 94 print("Full Tests for stability") 95 unittest.main() 96 97