def test_get_j(self):
mydf = df.FFTDF(cell)
ref = fft_jk.get_j_kpts(mydf, dm, kpts=kpts)
mydf = fft_multi_grids.MultiGridFFTDF(cell)
v = mydf.get_j_kpts(dm, kpts=kpts)
self.assertAlmostEqual(abs(ref-v).max(), 0, 8)
self.assertAlmostEqual(lib.finger(v), 0.21963596743261393, 8)
def test_rks_gga(self):
mydf = df.FFTDF(cell)
mydf.grids.build()
n, exc, ref = mydf._numint.nr_rks(cell, mydf.grids, 'b88,', dm, 0, kpts)
mydf = fft_multi_grids.MultiGridFFTDF(cell)
n, exc, vxc, vj = mydf.rks_j_xc(dm, 'b88,', kpts=kpts, with_j=True, j_in_xc=False)
self.assertAlmostEqual(abs(ref-vxc).max(), 0, 4)
self.assertAlmostEqual(lib.finger(vxc), -0.16275189251143374, 4)
self.assertAlmostEqual(lib.finger(vj), 0.21963596743261393, 8)
self.assertAlmostEqual(exc, -3.3730554511051336, 8)
self.assertAlmostEqual(n, 8.0749444279646347, 8)
fft_multi_grids.RHOG_HIGH_DERIV = True
mydf = fft_multi_grids.MultiGridFFTDF(cell)
n, exc, vxc, vj = mydf.rks_j_xc(dm, 'b88,', kpts=kpts, with_j=True, j_in_xc=False)
fft_multi_grids.RHOG_HIGH_DERIV = False
self.assertAlmostEqual(abs(ref-vxc).max(), 0, 5)
self.assertAlmostEqual(lib.finger(vxc), -0.16273163782921141, 8)
self.assertAlmostEqual(exc, -3.3730552963576814, 8)
self.assertAlmostEqual(n, 8.0749444279646347, 8)
def test_rks_lda(self):
mydf = df.FFTDF(cell)
mydf.grids.build()
ref_j = fft_jk.get_j_kpts(mydf, dm, kpts=kpts)
n, exc, ref = mydf._numint.nr_rks(cell, mydf.grids, 'lda,', dm, 0, kpts)
mydf = fft_multi_grids.MultiGridFFTDF(cell)
n, exc, vxc, vj = mydf.rks_j_xc(dm, 'lda,', kpts=kpts, with_j=True, j_in_xc=False)
self.assertAlmostEqual(abs(ref_j-vj).max(), 0, 8)
self.assertAlmostEqual(abs(ref-vxc).max(), 0, 6)
self.assertAlmostEqual(lib.finger(vxc), -0.10369726976205595, 6)
self.assertAlmostEqual(exc, -3.0494590778748032, 8)
self.assertAlmostEqual(n, 8.0749444279646347, 8)
def test_uks_lda_plus_j(self):
mydf = df.FFTDF(cell)
mydf.grids.build()
ref_j = fft_jk.get_j_kpts(mydf, dmab, kpts=kpts)
n, exc, ref = mydf._numint.nr_uks(cell, mydf.grids, 'lda,', dmab, 0, kpts)
mydf = fft_multi_grids.MultiGridFFTDF(cell)
n, exc, vxc, vj = mydf.uks_j_xc(dmab, 'lda,', kpts=kpts, with_j=False, j_in_xc=True)
self.assertAlmostEqual(abs(ref_j+ref-vxc).max(), 0, 6)
self.assertAlmostEqual(lib.finger(vxc), -0.24822187080855951+0j, 4)
self.assertAlmostEqual(exc, 3.3968809873729704, 6)
self.assertAlmostEqual(sum(n), 16.77639832814981, 8)
def test_uks_gga_plus_j(self):
mydf = df.FFTDF(cell)
mydf.grids.build()
ref_j = fft_jk.get_j_kpts(mydf, dmab, kpts=kpts)
n, exc, ref = mydf._numint.nr_uks(cell, mydf.grids, 'b88,', dmab, 0, kpts)
mydf = fft_multi_grids.MultiGridFFTDF(cell)
n, exc, vxc, vj = mydf.uks_j_xc(dmab, 'b88,', kpts=kpts, with_j=False, j_in_xc=True)
self.assertAlmostEqual(abs(ref_j+ref-vxc).max(), 0, 4)
self.assertAlmostEqual(lib.finger(vxc), -0.18113908287908242+0j, 8)
self.assertAlmostEqual(exc, 2.7336576611968653, 8)
self.assertAlmostEqual(sum(n), 16.77639832814981, 8)
def test_uks_gga(self):
mydf = df.FFTDF(cell)
mydf.grids.build()
n, exc, ref = mydf._numint.nr_uks(cell, mydf.grids, 'b88,', dmab, 0, kpts)
mydf = fft_multi_grids.MultiGridFFTDF(cell)
n, exc, vxc, vj = mydf.uks_j_xc(dmab, 'b88,', kpts=kpts, with_j=True, j_in_xc=False)
self.assertAlmostEqual(abs(ref-vxc).max(), 0, 4)
self.assertAlmostEqual(lib.finger(vxc), 0.62762734582165547, 4)
self.assertAlmostEqual(lib.finger(vj), -0.80873190911595572, 8)
self.assertAlmostEqual(exc, -8.8140921361508582, 8)
self.assertAlmostEqual(sum(n), 16.77639832814981, 8)
fft_multi_grids.RHOG_HIGH_DERIV = True
mydf = fft_multi_grids.MultiGridFFTDF(cell)
n, exc, vxc, vj = mydf.uks_j_xc(dmab, 'b88,', kpts=kpts, with_j=True, j_in_xc=False)
fft_multi_grids.RHOG_HIGH_DERIV = False
self.assertAlmostEqual(abs(ref-vxc).max(), 0, 4)
self.assertAlmostEqual(lib.finger(vxc), 0.62762734582165547, 4)
self.assertAlmostEqual(exc, -8.8140921361508582, 6)
self.assertAlmostEqual(sum(n), 16.77639832814981, 6)
def test_uks_lda(self):
mydf = df.FFTDF(cell)
mydf.grids.build()
ref_j = fft_jk.get_j_kpts(mydf, dmab, kpts=kpts)
n, exc, ref = mydf._numint.nr_uks(cell, mydf.grids, 'lda,', dmab, 0, kpts)
mydf = fft_multi_grids.MultiGridFFTDF(cell)
n, exc, vxc, vj = mydf.uks_j_xc(dmab, 'lda,', kpts=kpts, with_j=True, j_in_xc=False)
self.assertAlmostEqual(abs(ref_j-vj).max(), 0, 8)
self.assertAlmostEqual(abs(ref-vxc).max(), 0, 6)
self.assertAlmostEqual(lib.finger(vxc), 0.56051003830739932, 6)
self.assertAlmostEqual(exc, -8.1508688099749218, 8)
self.assertAlmostEqual(sum(n), 16.77639832814981, 8)
def test_rks_gga_plus_j(self):
mydf = df.FFTDF(cell)
mydf.grids.build()
ref_j = fft_jk.get_j_kpts(mydf, dm, kpts=kpts)
n, exc, ref = mydf._numint.nr_rks(cell, mydf.grids, 'b88,', dm, 0, kpts)
mydf = fft_multi_grids.MultiGridFFTDF(cell)
n, exc, vxc, vj = mydf.rks_j_xc(dm, 'b88,', kpts=kpts, with_j=False, j_in_xc=True)
self.assertAlmostEqual(abs(ref_j+ref-vxc).max(), 0, 4)
self.assertAlmostEqual(lib.finger(vxc), 0.056907756241836749+0j, 4)
self.assertAlmostEqual(exc, 2.036577374818183, 6)
self.assertAlmostEqual(n, 8.0749444279646347, 8)
def test_rks_lda_plus_j(self):
mydf = df.FFTDF(cell)
mydf.grids.build()
ref_j = fft_jk.get_j_kpts(mydf, dm, kpts=kpts)
n, exc, ref = mydf._numint.nr_rks(cell, mydf.grids, 'lda,', dm, 0, kpts)
mydf = fft_multi_grids.MultiGridFFTDF(cell)
n, exc, vxc, vj = mydf.rks_j_xc(dm, 'lda,', kpts=kpts, with_j=False, j_in_xc=True)
self.assertAlmostEqual(abs(ref_j+ref-vxc).max(), 0, 6)
self.assertAlmostEqual(lib.finger(vxc), 0.11593869767055653+0j, 8)
self.assertAlmostEqual(exc, 2.3601737480485134, 8)
self.assertAlmostEqual(n, 8.0749444279646347, 8)
def test_rks_mgga(self):
mydf = df.FFTDF(cell)
mydf.grids.build()
n, exc, ref = mydf._numint.nr_rks(cell, mydf.grids, 'tpss,', dm, 0, kpts)
mydf = fft_multi_grids.MultiGridFFTDF(cell)
n, exc, vxc, vj = mydf.rks_j_xc(dm, 'tpss,', kpts=kpts, with_j=True, j_in_xc=False)
self.assertAlmostEqual(abs(ref-vxc).max(), 0, 2)
self.assertAlmostEqual(lib.finger(vxc), -0.12904037508240063, 8)
self.assertAlmostEqual(lib.finger(vj), 0.21963596743261393, 8)
self.assertAlmostEqual(exc, -3.4188140995616179, 8)
self.assertAlmostEqual(n, 8.0749444279646347, 8)
def test_get_nuc(self):
mydf = fft_multi_grids.MultiGridFFTDF(cell)
v1 = mydf.get_nuc(kpts)
self.assertAlmostEqual(lib.finger(v1), 1.4458185035880309, 9)
self.assertTrue(v1.dtype == numpy.complex128)
def test_get_pp(self):
mydf = fft_multi_grids.MultiGridFFTDF(cell)
v1 = mydf.get_pp(kpts)
self.assertAlmostEqual(lib.finger(v1), 1.698462975912101, 9)
self.assertTrue(v1.dtype == numpy.complex128)
