def get_jk(self,
dm,
hermi=1,
kpts=None,
kpts_band=None,
with_j=True,
with_k=True,
exxdiv='ewald'):
from pyscf.pbc.df import fft_jk
if kpts is None:
if numpy.all(self.kpts == 0):
# Gamma-point calculation by default
kpts = numpy.zeros(3)
else:
kpts = self.kpts
else:
kpts = numpy.asarray(kpts)
vj = vk = None
if kpts.shape == (3, ):
vj, vk = fft_jk.get_jk(self, dm, hermi, kpts, kpts_band, with_j,
with_k, exxdiv)
else:
if with_k:
vk = fft_jk.get_k_kpts(self, dm, hermi, kpts, kpts_band,
exxdiv)
if with_j:
vj = fft_jk.get_j_kpts(self, dm, hermi, kpts, kpts_band)
return vj, vk
def get_jk(self,
dm,
hermi=1,
kpts=None,
kpts_band=None,
with_j=True,
with_k=True,
omega=None,
exxdiv=None):
from pyscf.pbc.df import fft_jk
if omega is not None: # J/K for RSH functionals
return _sub_df_jk_(self, dm, hermi, kpts, kpts_band, with_j,
with_k, omega, exxdiv)
if kpts is None:
if numpy.all(self.kpts == 0): # Gamma-point J/K by default
kpts = numpy.zeros(3)
else:
kpts = self.kpts
else:
kpts = numpy.asarray(kpts)
vj = vk = None
if kpts.shape == (3, ):
vj, vk = fft_jk.get_jk(self, dm, hermi, kpts, kpts_band, with_j,
with_k, exxdiv)
else:
if with_k:
vk = fft_jk.get_k_kpts(self, dm, hermi, kpts, kpts_band,
exxdiv)
if with_j:
vj = fft_jk.get_j_kpts(self, dm, hermi, kpts, kpts_band)
return vj, vk
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 get_jk(self, dm, hermi=1, kpts=None, kpts_band=None,
with_j=True, with_k=True, exxdiv=None):
from pyscf.pbc.df import fft_jk, fft_occk
if kpts is None:
if numpy.all(self.kpts == 0): # Gamma-point J/K by default
kpts = numpy.zeros(3)
else:
kpts = self.kpts
else:
kpts = numpy.asarray(kpts)
vj = vk = None
if kpts.shape == (3,):
vj, vk = fft_jk.get_jk(self, dm, hermi, kpts, kpts_band,
with_j, with_k, exxdiv)
else:
if with_j:
vj = fft_jk.get_j_kpts(self, dm, hermi, kpts, kpts_band)
if with_k:
if self.occ == False:
vk = fft_jk.get_k_kpts(self, dm, hermi, kpts, kpts_band, exxdiv)
else:
vk = fft_occk.get_k_kpts_occ(self, dm, hermi, kpts, kpts_band, exxdiv)
return vj, vk
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_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_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_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 get_jk(self, dm, hermi=1, kpts=None, kpt_band=None, with_j=True, with_k=True, exxdiv="ewald"):
if kpts is None:
if numpy.all(self.kpts == 0):
# Gamma-point calculation by default
kpts = numpy.zeros(3)
else:
kpts = self.kpts
else:
kpts = numpy.asarray(kpts)
vj = vk = None
if kpts.shape == (3,):
if with_k:
vk = fft_jk.get_k(self, dm, hermi, kpts, kpt_band, exxdiv)
if with_j:
vj = fft_jk.get_j(self, dm, hermi, kpts, kpt_band)
else:
if with_k:
vk = fft_jk.get_k_kpts(self, dm, hermi, kpts, kpt_band, exxdiv)
if with_j:
vj = fft_jk.get_j_kpts(self, dm, hermi, kpts, kpt_band)
return vj, vk
#verbose = 5,
#mesh = [15]*3,
#precision=1e-6
)
mydf = df.FFTDF(cell)
nao = cell.nao_nr()
numpy.random.seed(1)
kpts = cell.make_kpts([3, 1, 1])
dm = numpy.random.random((len(kpts), nao, nao)) * .2
dm += numpy.eye(nao)
dm = dm + dm.transpose(0, 2, 1)
t0 = time.time()
print(time.clock())
ref = 0
ref = fft_jk.get_j_kpts(mydf, dm, kpts=kpts)
print(time.clock(), time.time() - t0)
mydf = MultiGridFFTDF(cell)
v = get_j_kpts(mydf, dm, kpts=kpts)
print(time.clock(), time.time() - t0)
print('diff', abs(ref - v).max(), lib.finger(v) - lib.finger(ref))
print(time.clock())
mydf = df.FFTDF(cell)
mydf.grids.build()
n, exc, ref = mydf._numint.nr_rks(cell, mydf.grids, 'tpss', dm, 0, kpts)
print(time.clock())
RMAX_FACTOR = .5
RHOG_HIGH_DERIV = False
mydf = MultiGridFFTDF(cell)
n, exc, vxc, vj = rks_j_xc(mydf, dm, 'tpss', kpts=kpts, with_j=False)
