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Update docstring and comments
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@sunqm
sunqm committed Sep 1, 2024
1 parent 39bd3c1 commit c7c82d9
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37 changes: 26 additions & 11 deletions pyscf/pbc/tdscf/krhf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -45,6 +45,11 @@ def get_ab(mf, kshift=0):
B[i,a,j,b] = (ia||jb)
Ref: Chem Phys Lett, 256, 454
Kwargs:
kshift : integer
The index of the k-point that represents the transition between
k-points in the excitation coefficients.
'''
cell = mf.cell
mo_energy = scf.addons.mo_energy_with_exxdiv_none(mf)
Expand Down Expand Up @@ -155,18 +160,24 @@ def add_hf_(a, b, hyb=1):
return a, b

class KTDBase(TDBase):
'''
Attributes:
kshift_lst : list of integers
Each element in the list is the index of the k-point that
represents the transition between k-points in the excitation
coefficients.
'''

conv_tol = getattr(__config__, 'pbc_tdscf_rhf_TDA_conv_tol', 1e-4)

_keys = {'kconserv', 'kshift_lst'}
_keys = {'kshift_lst'}

def __init__(self, mf, kshift_lst=None):
assert isinstance(mf, scf.khf.KSCF)
TDBase.__init__(self, mf)
warn_pbc2d_eri(mf)

if kshift_lst is None: kshift_lst = [0]

self.kconserv = get_kconserv_ria(mf.cell, mf.kpts)
self.kshift_lst = kshift_lst

def dump_flags(self, verbose=None):
Expand Down Expand Up @@ -222,12 +233,16 @@ def get_ab(self, mf=None, kshift=0):
if mf is None: mf = self._scf
return get_ab(mf, kshift)

def gen_vind(self, mf, kshift):
# exxdiv corrections are kept in hdiag while excluding them when calling
# the contractions between two-electron integrals and X/Y amplitudes.
# See also the relevant comments in function pbc.tdscf.rhf.TDA.gen_vind
def gen_vind(self, mf, kshift=0):
'''Compute Ax
Kwargs:
kshift : integer
The index of the k-point that represents the transition between
k-points in the excitation coefficients.
'''
singlet = self.singlet
kconserv = self.kconserv[kshift]
kconserv = get_kconserv_ria(mf.cell, mf.kpts)[kshift]

mo_coeff = mf.mo_coeff
mo_occ = mf.mo_occ
Expand Down Expand Up @@ -273,7 +288,7 @@ def init_guess(self, mf, kshift, nstates=None):

mo_energy = mf.mo_energy
mo_occ = mf.mo_occ
kconserv = self.kconserv[kshift]
kconserv = get_kconserv_ria(mf.cell, mf.kpts)[kshift]
e_ia = numpy.concatenate( [x.reshape(-1) for x in
_get_e_ia(mo_energy, mo_occ, kconserv)] )

Expand Down Expand Up @@ -315,7 +330,7 @@ def pickeig(w, v, nroots, envs):
self.e = []
self.xy = []
for i,kshift in enumerate(self.kshift_lst):
kconserv = self.kconserv[kshift]
kconserv = get_kconserv_ria(mf.cell, mf.kpts)[kshift]

vind, hdiag = self.gen_vind(self._scf, kshift)
precond = self.get_precond(hdiag)
Expand Down Expand Up @@ -467,7 +482,7 @@ def norm_xy(z, kconserv):
self.e = []
self.xy = []
for i,kshift in enumerate(self.kshift_lst):
kconserv = self.kconserv[kshift]
kconserv = get_kconserv_ria(mf.cell, mf.kpts)[kshift]

vind, hdiag = self.gen_vind(self._scf, kshift)
precond = self.get_precond(hdiag)
Expand Down
44 changes: 0 additions & 44 deletions pyscf/pbc/tdscf/krks.py
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Original file line number Diff line number Diff line change
Expand Up @@ -57,47 +57,3 @@ def _rebuild_df(td):
dft.kroks.KROKS.TDA = None
dft.kroks.KROKS.TDHF = None
dft.kroks.KROKS.TDDFT = None


if __name__ == '__main__':
from pyscf.pbc import gto
from pyscf.pbc import dft
cell = gto.Cell()
cell.unit = 'B'
cell.atom = '''
C 0. 0. 0.
C 1.68506879 1.68506879 1.68506879
'''
cell.a = '''
0. 3.37013758 3.37013758
3.37013758 0. 3.37013758
3.37013758 3.37013758 0.
'''
cell.basis = 'gth-szv'
cell.pseudo = 'gth-pade'
cell.mesh = [25]*3
cell.build()

mf = dft.KRKS(cell, cell.make_kpts([2,1,1]))
#mf.with_df = df.MDF(cell, cell.make_kpts([2,1,1]))
#mf.with_df.auxbasis = 'weigend'
#mf.with_df._cderi = 'eri3d-mdf.h5'
#mf.with_df.build(with_j3c=False)
mf.xc = 'lda,'
mf.kernel()
#mesh=12 -10.3077341607895
#mesh=5 -10.3086623157515

td = TDDFT(mf)
td.nstates = 5
td.verbose = 5
print(td.kernel()[0][0] * 27.2114)
#mesh=12 [ 6.08108297 6.10231481 6.10231478 6.38355803 6.38355804]
#MDF mesh=5 [ 6.07919157 6.10251718 6.10253961 6.37202499 6.37565246]

td = TDA(mf)
td.singlet = False
td.verbose = 5
print(td.kernel()[0][0] * 27.2114)
#mesh=12 [ 4.01539192 5.1750807 5.17508071]
#MDF mesh=5 [ 4.01148649 5.18043397 5.18043459]
23 changes: 13 additions & 10 deletions pyscf/pbc/tdscf/kuhf.py
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Original file line number Diff line number Diff line change
Expand Up @@ -24,21 +24,26 @@
from pyscf.tdscf._lr_eig import eigh as lr_eigh, eig as lr_eig
from pyscf.pbc import scf
from pyscf.pbc.tdscf.krhf import KTDBase, _get_e_ia
from pyscf.pbc.lib.kpts_helper import is_gamma_point
from pyscf.pbc.lib.kpts_helper import is_gamma_point, get_kconserv_ria
from pyscf.pbc.scf import _response_functions # noqa
from pyscf import __config__

REAL_EIG_THRESHOLD = getattr(__config__, 'pbc_tdscf_uhf_TDDFT_pick_eig_threshold', 1e-3)

class TDA(KTDBase):
conv_tol = getattr(__config__, 'pbc_tdscf_rhf_TDA_conv_tol', 1e-7)

def get_ab(self, mf=None, kshift=0):
raise NotImplementedError

def gen_vind(self, mf, kshift):
'''Compute Ax'''
kconserv = self.kconserv[kshift]
def gen_vind(self, mf, kshift=0):
'''Compute Ax
Kwargs:
kshift : integer
The index of the k-point that represents the transition between
k-points in the excitation coefficients.
'''
kconserv = get_kconserv_ria(mf.cell, mf.kpts)[kshift]
mo_coeff = mf.mo_coeff
mo_occ = mf.mo_occ
nkpts = len(mo_occ[0])
Expand Down Expand Up @@ -98,7 +103,7 @@ def init_guess(self, mf, kshift, nstates=None):

mo_energy = mf.mo_energy
mo_occ = mf.mo_occ
kconserv = self.kconserv[kshift]
kconserv = get_kconserv_ria(mf.cell, mf.kpts)[kshift]
e_ia_a = _get_e_ia(mo_energy[0], mo_occ[0], kconserv)
e_ia_b = _get_e_ia(mo_energy[1], mo_occ[1], kconserv)
e_ia = numpy.hstack([x.ravel() for x in (e_ia_a + e_ia_b)])
Expand Down Expand Up @@ -136,7 +141,7 @@ def pickeig(w, v, nroots, envs):
self.e = []
self.xy = []
for i,kshift in enumerate(self.kshift_lst):
kconserv = self.kconserv[kshift]
kconserv = get_kconserv_ria(mf.cell, mf.kpts)[kshift]

vind, hdiag = self.gen_vind(self._scf, kshift)
precond = self.get_precond(hdiag)
Expand Down Expand Up @@ -164,8 +169,6 @@ def pickeig(w, v, nroots, envs):

class TDHF(KTDBase):

conv_tol = 1e-5

def get_ab(self, mf=None, kshift=0):
raise NotImplementedError

Expand Down Expand Up @@ -281,7 +284,7 @@ def pickeig(w, v, nroots, envs):
self.e = []
self.xy = []
for i,kshift in enumerate(self.kshift_lst):
kconserv = self.kconserv[kshift]
kconserv = get_kconserv_ria(mf.cell, mf.kpts)[kshift]

vind, hdiag = self.gen_vind(self._scf, kshift)
precond = self.get_precond(hdiag)
Expand Down
56 changes: 0 additions & 56 deletions pyscf/pbc/tdscf/kuks.py
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Original file line number Diff line number Diff line change
Expand Up @@ -39,59 +39,3 @@ def kernel(self, x0=None):
dft.kuks.KUKS.TDA = lib.class_as_method(KTDA)
dft.kuks.KUKS.TDHF = None
dft.kuks.KUKS.TDDFT = lib.class_as_method(TDDFT)


if __name__ == '__main__':
from pyscf.pbc import gto
from pyscf.pbc import dft
from pyscf.pbc import df
cell = gto.Cell()
cell.unit = 'B'
cell.atom = '''
C 0. 0. 0.
C 1.68506879 1.68506879 1.68506879
'''
cell.a = '''
0. 3.37013758 3.37013758
3.37013758 0. 3.37013758
3.37013758 3.37013758 0.
'''

cell.basis = 'gth-szv'
cell.pseudo = 'gth-pade'
cell.mesh = [37]*3
cell.build()
mf = dft.KUKS(cell, cell.make_kpts([2,1,1])).set(exxdiv=None, xc='b88,p86')
#mf.with_df = df.MDF(cell, cell.make_kpts([2,1,1]))
#mf.with_df.auxbasis = 'weigend'
#mf.with_df._cderi = 'eri3d-mdf.h5'
#mf.with_df.build(with_j3c=False)
mf.run()

td = TDDFT(mf)
td.verbose = 5
td.nstates = 5
print(td.kernel()[0][0] * 27.2114)

mf.xc = 'lda,vwn'
mf.run()
td = TDA(mf)
td.verbose = 5
td.nstates = 5
print(td.kernel()[0][0] * 27.2114)

cell.spin = 2
mf = dft.KUKS(cell, cell.make_kpts([2,1,1])).set(exxdiv=None, xc='b88,p86')
mf.run()

td = TDDFT(mf)
td.verbose = 5
td.nstates = 5
print(td.kernel()[0][0] * 27.2114)

mf.xc = 'lda,vwn'
mf.run()
td = TDA(mf)
td.verbose = 5
td.nstates = 5
print(td.kernel()[0][0] * 27.2114)
1 change: 0 additions & 1 deletion pyscf/tdscf/test/test_tduks.py
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Original file line number Diff line number Diff line change
Expand Up @@ -133,7 +133,6 @@ def test_tddft_b3lyp(self):
def test_tddft_camb3lyp(self):
mf = mol1.UKS(xc='camb3lyp').run()
td = mf.TDDFT()
td.conv_tol = 1e-9
es = td.kernel(nstates=4)[0]
a,b = td.get_ab()
e_ref = diagonalize(a, b, 5)
Expand Down

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