def test_eval_ao_kpts(self):
cell = pbcgto.Cell()
cell.verbose = 5
cell.output = '/dev/null'
cell.a = np.eye(3) * 2.5
cell.gs = [10] * 3
cell.atom = [
['He', (1., .8, 1.9)],
['He', (.1, .2, .3)],
]
cell.basis = 'ccpvdz'
cell.build(False, False)
grids = gen_grid.UniformGrids(cell)
grids.build()
np.random.seed(1)
kpts = np.random.random((4, 3))
ni = numint._KNumInt(kpts)
ao1 = ni.eval_ao(cell, grids.coords, kpts)
self.assertAlmostEqual(finger(ao1[0]),
(-2.4066959390326477 - 0.98044994099240701j), 8)
self.assertAlmostEqual(finger(ao1[1]),
(-0.30643153325360639 + 0.1571658820483913j), 8)
self.assertAlmostEqual(finger(ao1[2]),
(-1.1937974302337684 - 0.39039259235266233j), 8)
self.assertAlmostEqual(finger(ao1[3]),
(0.17701966968272009 - 0.20232879692603079j), 8)
def get_j_kpts(mf, cell, dm_kpts, kpts, kpts_band=None):
coords = gen_grid.gen_uniform_grids(cell)
nkpts = len(kpts)
ngs = len(coords)
dm_kpts = np.asarray(dm_kpts)
nao = dm_kpts.shape[-1]
ni = numint._KNumInt(kpts)
aoR_kpts = ni.eval_ao(cell, coords, kpts)
if kpts_band is not None:
aoR_kband = numint.eval_ao(cell, coords, kpts_band)
dms = dm_kpts.reshape(-1, nkpts, nao, nao)
nset = dms.shape[0]
vjR = [get_vjR(cell, dms[i], aoR_kpts) for i in range(nset)]
if kpts_band is not None:
vj_kpts = [
cell.vol / ngs * lib.dot(aoR_kband.T.conj() * vjR[i], aoR_kband)
for i in range(nset)
]
if dm_kpts.ndim == 3: # One set of dm_kpts for KRHF
vj_kpts = vj_kpts[0]
return lib.asarray(vj_kpts)
else:
vj_kpts = []
for i in range(nset):
vj = [
cell.vol / ngs * lib.dot(aoR_k.T.conj() * vjR[i], aoR_k)
for aoR_k in aoR_kpts
]
vj_kpts.append(lib.asarray(vj))
return lib.asarray(vj_kpts).reshape(dm_kpts.shape)
def get_j_kpts(mf, cell, dm_kpts, kpts, kpt_band=None):
coords = gen_grid.gen_uniform_grids(cell)
nkpts = len(kpts)
ngs = len(coords)
dm_kpts = np.asarray(dm_kpts)
nao = dm_kpts.shape[-1]
ni = numint._KNumInt(kpts)
aoR_kpts = ni.eval_ao(cell, coords, kpts)
if kpt_band is not None:
aoR_kband = numint.eval_ao(cell, coords, kpt_band)
dms = dm_kpts.reshape(-1,nkpts,nao,nao)
nset = dms.shape[0]
vjR = [get_vjR(cell, dms[i], aoR_kpts) for i in range(nset)]
if kpt_band is not None:
vj_kpts = [cell.vol/ngs * lib.dot(aoR_kband.T.conj()*vjR[i], aoR_kband)
for i in range(nset)]
if dm_kpts.ndim == 3: # One set of dm_kpts for KRHF
vj_kpts = vj_kpts[0]
return lib.asarray(vj_kpts)
else:
vj_kpts = []
for i in range(nset):
vj = [cell.vol/ngs * lib.dot(aoR_k.T.conj()*vjR[i], aoR_k)
for aoR_k in aoR_kpts]
vj_kpts.append(lib.asarray(vj))
return lib.asarray(vj_kpts).reshape(dm_kpts.shape)
def get_jk_kpts(mf, cell, dm_kpts, kpts, kpt_band=None):
coords = gen_grid.gen_uniform_grids(cell)
nkpts = len(kpts)
ngs = len(coords)
dm_kpts = np.asarray(dm_kpts)
nao = dm_kpts.shape[-1]
dms = dm_kpts.reshape(-1,nkpts,nao,nao)
nset = dms.shape[0]
ni = numint._KNumInt(kpts)
aoR_kpts = ni.eval_ao(cell, coords, kpts)
if kpt_band is not None:
aoR_kband = numint.eval_ao(cell, coords, kpt_band)
# J
vjR = [get_vjR_kpts(cell, dms[i], aoR_kpts) for i in range(nset)]
if kpt_band is not None:
vj_kpts = [cell.vol/ngs * lib.dot(aoR_kband.T.conj()*vjR[i], aoR_kband)
for i in range(nset)]
else:
vj_kpts = []
for i in range(nset):
vj = [cell.vol/ngs * lib.dot(aoR_k.T.conj()*vjR[i], aoR_k)
for aoR_k in aoR_kpts]
vj_kpts.append(lib.asarray(vj))
vj_kpts = lib.asarray(vj_kpts)
vjR = None
# K
weight = 1./nkpts * (cell.vol/ngs)
vk_kpts = np.zeros_like(vj_kpts)
if kpt_band is not None:
for k2, kpt2 in enumerate(kpts):
aoR_dms = [lib.dot(aoR_kpts[k2], dms[i,k2]) for i in range(nset)]
vkR_k1k2 = get_vkR(mf, cell, aoR_kband, aoR_kpts[k2],
kpt_band, kpt2)
#:vk_kpts = 1./nkpts * (cell.vol/ngs) * np.einsum('rs,Rp,Rqs,Rr->pq',
#: dm_kpts[k2], aoR_kband.conj(),
#: vkR_k1k2, aoR_kpts[k2])
for i in range(nset):
tmp_Rq = np.einsum('Rqs,Rs->Rq', vkR_k1k2, aoR_dms[i])
vk_kpts[i] += weight * lib.dot(aoR_kband.T.conj(), tmp_Rq)
vkR_k1k2 = None
if dm_kpts.ndim == 3:
vj_kpts = vj_kpts[0]
vk_kpts = vk_kpts[0]
return lib.asarray(vj_kpts), lib.asarray(vk_kpts)
else:
for k2, kpt2 in enumerate(kpts):
aoR_dms = [lib.dot(aoR_kpts[k2], dms[i,k2]) for i in range(nset)]
for k1, kpt1 in enumerate(kpts):
vkR_k1k2 = get_vkR(mf, cell, aoR_kpts[k1], aoR_kpts[k2],
kpt1, kpt2)
for i in range(nset):
tmp_Rq = np.einsum('Rqs,Rs->Rq', vkR_k1k2, aoR_dms[i])
vk_kpts[i,k1] += weight * lib.dot(aoR_kpts[k1].T.conj(), tmp_Rq)
vkR_k1k2 = None
return vj_kpts.reshape(dm_kpts.shape), vk_kpts.reshape(dm_kpts.shape)
def __init__(self, cell, kpts=np.zeros((1, 3))):
kuhf.KUHF.__init__(self, cell, kpts)
self.xc = 'LDA,VWN'
self.grids = gen_grid.UniformGrids(cell)
self.small_rho_cutoff = 1e-7 # Use rho to filter grids
##################################################
# don't modify the following attributes, they are not input options
# Note Do not refer to .with_df._numint because gs/coords may be different
self._numint = numint._KNumInt(kpts)
self._keys = self._keys.union(['xc', 'grids', 'small_rho_cutoff'])
def __init__(self, cell, kpts):
kuhf.KUHF.__init__(self, cell, kpts)
self.xc = 'LDA,VWN'
self.grids = gen_grid.UniformGrids(cell)
self.small_rho_cutoff = 1e-7 # Use rho to filter grids
##################################################
# don't modify the following attributes, they are not input options
self._ecoul = 0
self._exc = 0
# Note Do not refer to .with_df._numint because gs/coords may be different
self._numint = numint._KNumInt(kpts)
self._keys = self._keys.union(['xc', 'grids', 'small_rho_cutoff'])
def __init__(self, cell, kpts=numpy.zeros((1, 3))):
self.cell = cell
self.stdout = cell.stdout
self.verbose = cell.verbose
self.max_memory = cell.max_memory
self.kpts = kpts
self.gs = cell.gs
# Not input options
self.exxdiv = None # to mimic KRHF/KUHF object in function get_coulG
self._numint = numint._KNumInt()
self._keys = set(self.__dict__.keys())
def __init__(self, cell, kpts=numpy.zeros((1,3))):
self.cell = cell
self.stdout = cell.stdout
self.verbose = cell.verbose
self.max_memory = cell.max_memory
self.kpts = kpts
self.gs = cell.gs
# Not input options
self.exxdiv = None # to mimic KRHF/KUHF object in function get_coulG
self._numint = numint._KNumInt()
self._keys = set(self.__dict__.keys())
def __init__(self, cell, kpts=numpy.zeros((1, 3))):
from pyscf.pbc.dft import numint
self.cell = cell
self.stdout = cell.stdout
self.verbose = cell.verbose
self.max_memory = cell.max_memory
self.kpts = kpts
self.gs = cell.gs
self.blockdim = 240 # to mimic molecular DF object
self.non0tab = None
# Not input options
self.exxdiv = None # to mimic KRHF/KUHF object in function get_coulG
self._numint = numint._KNumInt()
self._keys = set(self.__dict__.keys())
def test_nr_rks(self):
cell = pbcgto.Cell()
cell.verbose = 5
cell.output = '/dev/null'
cell.a = np.eye(3) * 2.5
cell.gs = [10] * 3
cell.atom = [
['He', (1., .8, 1.9)],
['He', (.1, .2, .3)],
]
cell.basis = 'ccpvdz'
cell.build(False, False)
grids = gen_grid.UniformGrids(cell)
grids.build()
nao = cell.nao_nr()
np.random.seed(1)
kpts = np.random.random((2, 3))
dms = np.random.random((2, nao, nao))
dms = (dms + dms.transpose(0, 2, 1)) * .5
ni = numint._NumInt()
ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', dms[0], 0, kpts[0])
self.assertAlmostEqual(ne, 5.0499199224525153, 8)
self.assertAlmostEqual(exc, -3.8870579114663886, 8)
self.assertAlmostEqual(finger(vmat),
0.42538491159934377 + 0.14139753327162483j, 8)
ni = numint._KNumInt()
ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', dms, 0, kpts)
self.assertAlmostEqual(ne, 6.0923292346269742, 8)
self.assertAlmostEqual(exc, -3.9899423803106466, 8)
self.assertAlmostEqual(finger(vmat[0]),
-2348.9577179701278 - 60.733087913116719j, 7)
self.assertAlmostEqual(finger(vmat[1]),
-2353.0350086740673 - 117.74811536967495j, 7)
ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', [dms, dms], 0, kpts)
self.assertAlmostEqual(ne[1], 6.0923292346269742, 8)
self.assertAlmostEqual(exc[1], -3.9899423803106466, 8)
self.assertAlmostEqual(finger(vmat[1][0]),
-2348.9577179701278 - 60.733087913116719j, 7)
self.assertAlmostEqual(finger(vmat[1][1]),
-2353.0350086740673 - 117.74811536967495j, 7)
def test_eval_ao_kpts(self):
cell = pbcgto.Cell()
cell.verbose = 5
cell.output = '/dev/null'
cell.h = np.eye(3) * 2.5
cell.gs = [10]*3
cell.atom = [['He', (1., .8, 1.9)],
['He', (.1, .2, .3)],]
cell.basis = 'ccpvdz'
cell.build(False, False)
grids = gen_grid.UniformGrids(cell)
grids.build()
np.random.seed(1)
kpts = np.random.random((4,3))
ni = numint._KNumInt(kpts)
ao1 = ni.eval_ao(cell, grids.coords, kpts)
self.assertAlmostEqual(finger(ao1[0]), (-2.4066959390326477-0.98044994099240701j), 8)
self.assertAlmostEqual(finger(ao1[1]), (-0.30643153325360639+0.1571658820483913j), 8)
self.assertAlmostEqual(finger(ao1[2]), (-1.1937974302337684-0.39039259235266233j), 8)
self.assertAlmostEqual(finger(ao1[3]), (0.17701966968272009-0.20232879692603079j), 8)
def test_nr_rks(self):
cell = pbcgto.Cell()
cell.verbose = 5
cell.output = '/dev/null'
cell.h = np.eye(3) * 2.5
cell.gs = [10]*3
cell.atom = [['He', (1., .8, 1.9)],
['He', (.1, .2, .3)],]
cell.basis = 'ccpvdz'
cell.build(False, False)
grids = gen_grid.UniformGrids(cell)
grids.build()
nao = cell.nao_nr()
np.random.seed(1)
kpts = np.random.random((2,3))
dms = np.random.random((2,nao,nao))
dms = (dms + dms.transpose(0,2,1)) * .5
ni = numint._NumInt()
ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', dms[0], 0, kpts[0])
self.assertAlmostEqual(ne, 5.0499199224525153, 8)
self.assertAlmostEqual(exc, -3.8870579114663886, 8)
self.assertAlmostEqual(finger(vmat), 0.42538491159934377+0.14139753327162483j, 8)
ni = numint._KNumInt()
ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', dms, 0, kpts)
self.assertAlmostEqual(ne, 6.0923292346269742, 8)
self.assertAlmostEqual(exc, -3.9899423803106466, 8)
self.assertAlmostEqual(finger(vmat[0]), -2348.9577179701278-60.733087913116719j, 8)
self.assertAlmostEqual(finger(vmat[1]), -2353.0350086740673-117.74811536967495j, 8)
ne, exc, vmat = ni.nr_rks(cell, grids, 'blyp', [dms,dms], 0, kpts)
self.assertAlmostEqual(ne[1], 6.0923292346269742, 8)
self.assertAlmostEqual(exc[1], -3.9899423803106466, 8)
self.assertAlmostEqual(finger(vmat[1][0]), -2348.9577179701278-60.733087913116719j, 8)
self.assertAlmostEqual(finger(vmat[1][1]), -2353.0350086740673-117.74811536967495j, 8)
def get_jk_kpts(mf, cell, dm_kpts, kpts, kpts_band=None):
coords = gen_grid.gen_uniform_grids(cell)
nkpts = len(kpts)
ngs = len(coords)
dm_kpts = np.asarray(dm_kpts)
nao = dm_kpts.shape[-1]
dms = dm_kpts.reshape(-1, nkpts, nao, nao)
nset = dms.shape[0]
ni = numint._KNumInt(kpts)
aoR_kpts = ni.eval_ao(cell, coords, kpts)
if kpts_band is not None:
aoR_kband = numint.eval_ao(cell, coords, kpts_band)
# J
vjR = [get_vjR_kpts(cell, dms[i], aoR_kpts) for i in range(nset)]
if kpts_band is not None:
vj_kpts = [
cell.vol / ngs * lib.dot(aoR_kband.T.conj() * vjR[i], aoR_kband)
for i in range(nset)
]
else:
vj_kpts = []
for i in range(nset):
vj = [
cell.vol / ngs * lib.dot(aoR_k.T.conj() * vjR[i], aoR_k)
for aoR_k in aoR_kpts
]
vj_kpts.append(lib.asarray(vj))
vj_kpts = lib.asarray(vj_kpts)
vjR = None
# K
weight = 1. / nkpts * (cell.vol / ngs)
vk_kpts = np.zeros_like(vj_kpts)
if kpts_band is not None:
for k2, kpt2 in enumerate(kpts):
aoR_dms = [lib.dot(aoR_kpts[k2], dms[i, k2]) for i in range(nset)]
vkR_k1k2 = get_vkR(mf, cell, aoR_kband, aoR_kpts[k2], kpts_band,
kpt2)
#:vk_kpts = 1./nkpts * (cell.vol/ngs) * np.einsum('rs,Rp,Rqs,Rr->pq',
#: dm_kpts[k2], aoR_kband.conj(),
#: vkR_k1k2, aoR_kpts[k2])
for i in range(nset):
tmp_Rq = np.einsum('Rqs,Rs->Rq', vkR_k1k2, aoR_dms[i])
vk_kpts[i] += weight * lib.dot(aoR_kband.T.conj(), tmp_Rq)
vkR_k1k2 = None
if dm_kpts.ndim == 3:
vj_kpts = vj_kpts[0]
vk_kpts = vk_kpts[0]
return lib.asarray(vj_kpts), lib.asarray(vk_kpts)
else:
for k2, kpt2 in enumerate(kpts):
aoR_dms = [lib.dot(aoR_kpts[k2], dms[i, k2]) for i in range(nset)]
for k1, kpt1 in enumerate(kpts):
vkR_k1k2 = get_vkR(mf, cell, aoR_kpts[k1], aoR_kpts[k2], kpt1,
kpt2)
for i in range(nset):
tmp_Rq = np.einsum('Rqs,Rs->Rq', vkR_k1k2, aoR_dms[i])
vk_kpts[i, k1] += weight * lib.dot(aoR_kpts[k1].T.conj(),
tmp_Rq)
vkR_k1k2 = None
return vj_kpts.reshape(dm_kpts.shape), vk_kpts.reshape(dm_kpts.shape)