Python time.clock() Examples
The following are 30
code examples of time.clock().
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Example #1
| Source File: eom_uccsd.py From pyscf with Apache License 2.0 | 6 votes |
|
def make_ip(self):
if not self._made_shared:
self._make_shared()
cput0 = (time.clock(), time.time())
t1, t2, eris = self.t1, self.t2, self.eris
# 0 or 1 virtuals
self.Woooo, self.WooOO, _ , self.WOOOO = uintermediates.Woooo(t1, t2, eris)
self.Wooov, self.WooOV, self.WOOov, self.WOOOV = uintermediates.Wooov(t1, t2, eris)
self.Woovo, self.WooVO, self.WOOvo, self.WOOVO = uintermediates.Woovo(t1, t2, eris)
self.made_ip_imds = True
logger.timer_debug1(self, 'EOM-UCCSD IP intermediates', *cput0)
return self
Example #2
| Source File: hf.py From pyscf with Apache License 2.0 | 6 votes |
|
def get_jk(self, mol=None, dm=None, hermi=1, with_j=True, with_k=True,
omega=None):
if mol is None: mol = self.mol
if dm is None: dm = self.make_rdm1()
cpu0 = (time.clock(), time.time())
if self.direct_scf and self.opt is None:
self.opt = self.init_direct_scf(mol)
if with_j and with_k:
vj, vk = get_jk(mol, dm, hermi, self.opt, with_j, with_k, omega)
else:
if with_j:
prescreen = 'CVHFnrs8_vj_prescreen'
else:
prescreen = 'CVHFnrs8_vk_prescreen'
with lib.temporary_env(self.opt, prescreen=prescreen):
vj, vk = get_jk(mol, dm, hermi, self.opt, with_j, with_k, omega)
logger.timer(self, 'vj and vk', *cpu0)
return vj, vk
Example #3
| Source File: eom_kccsd_rhf.py From pyscf with Apache License 2.0 | 6 votes |
|
def make_t3p2_ea(self, cc):
cput0 = (time.clock(), time.time())
t1, t2, eris = cc.t1, cc.t2, self.eris
delta_E_tot, pt1, pt2, Wovoo, Wvvvo = \
imd.get_t3p2_imds(cc, t1, t2, eris)
self.t1 = pt1
self.t2 = pt2
self._made_shared_2e = False # Force update
self.make_ea() # Make after t1/t2 updated
self.Wvvvo = self.Wvvvo + Wvvvo
self.made_ea_imds = True
logger.timer_debug1(self, 'EOM-CCSD(T)a EA intermediates', *cput0)
return self
Example #4
| Source File: gw.py From pyscf with Apache License 2.0 | 6 votes |
|
def _make_eris_incore(mycc, mo_coeff=None, ao2mofn=None):
cput0 = (time.clock(), time.time())
eris = _ChemistsERIs()
eris._common_init_(mycc, mo_coeff)
nocc = eris.nocc
nmo = eris.fock.shape[0]
if callable(ao2mofn):
eri1 = ao2mofn(eris.mo_coeff).reshape([nmo]*4)
else:
eri1 = ao2mo.incore.full(mycc._scf._eri, eris.mo_coeff)
eri1 = ao2mo.restore(1, eri1, nmo)
eris.oooo = eri1[:nocc,:nocc,:nocc,:nocc].copy()
eris.ovoo = eri1[:nocc,nocc:,:nocc,:nocc].copy()
eris.ovov = eri1[:nocc,nocc:,:nocc,nocc:].copy()
eris.oovv = eri1[:nocc,:nocc,nocc:,nocc:].copy()
eris.ovvo = eri1[:nocc,nocc:,nocc:,:nocc].copy()
eris.ovvv = eri1[:nocc,nocc:,nocc:,nocc:].copy()
logger.timer(mycc, 'GW integral transformation', *cput0)
return eris
Example #5
| Source File: eom_kccsd_rhf.py From pyscf with Apache License 2.0 | 6 votes |
|
def make_t3p2_ip(self, cc):
cput0 = (time.clock(), time.time())
t1, t2, eris = cc.t1, cc.t2, self.eris
delta_E_tot, pt1, pt2, Wovoo, Wvvvo = \
imd.get_t3p2_imds(cc, t1, t2, eris)
self.t1 = pt1
self.t2 = pt2
self._made_shared_2e = False # Force update
self.make_ip() # Make after t1/t2 updated
self.Wovoo = self.Wovoo + Wovoo
self.made_ip_imds = True
logger.timer_debug1(self, 'EOM-CCSD(T)a IP intermediates', *cput0)
return self
Example #6
| Source File: kccsd.py From pyscf with Apache License 2.0 | 6 votes |
|
def _make_shared_2e(self):
cput0 = (time.clock(), time.time())
log = logger.Logger(self.stdout, self.verbose)
t1,t2,eris = self.t1, self.t2, self.eris
kconserv = self.kconserv
# TODO: check whether to hold Wovov Wovvo in memory
if self._fimd is None:
self._fimd = lib.H5TmpFile()
nkpts, nocc, nvir = t1.shape
self._fimd.create_dataset('ovov', (nkpts,nkpts,nkpts,nocc,nvir,nocc,nvir), t1.dtype.char)
self._fimd.create_dataset('ovvo', (nkpts,nkpts,nkpts,nocc,nvir,nvir,nocc), t1.dtype.char)
# 2 virtuals
self.Wovov = imd.Wovov(t1,t2,eris,kconserv, self._fimd['ovov'])
self.Wovvo = imd.Wovvo(t1,t2,eris,kconserv, self._fimd['ovvo'])
self.Woovv = eris.oovv
log.timer('EOM-CCSD shared two-electron intermediates', *cput0)
Example #7
| Source File: cphf.py From pyscf with Apache License 2.0 | 6 votes |
|
def solve_nos1(fvind, mo_energy, mo_occ, h1,
max_cycle=20, tol=1e-9, hermi=False, verbose=logger.WARN):
'''For field independent basis. First order overlap matrix is zero'''
log = logger.new_logger(verbose=verbose)
t0 = (time.clock(), time.time())
e_a = mo_energy[mo_occ==0]
e_i = mo_energy[mo_occ>0]
e_ai = 1 / lib.direct_sum('a-i->ai', e_a, e_i)
mo1base = h1 * -e_ai
def vind_vo(mo1):
v = fvind(mo1.reshape(h1.shape)).reshape(h1.shape)
v *= e_ai
return v.ravel()
mo1 = lib.krylov(vind_vo, mo1base.ravel(),
tol=tol, max_cycle=max_cycle, hermi=hermi, verbose=log)
log.timer('krylov solver in CPHF', *t0)
return mo1.reshape(h1.shape), None
# h1 shape is (:,nocc+nvir,nocc)
Example #8
| Source File: kccsd.py From pyscf with Apache License 2.0 | 6 votes |
|
def make_ip(self, ip_partition=None):
self._make_shared_1e()
if self._made_shared_2e is False and ip_partition != 'mp':
self._make_shared_2e()
self._made_shared_2e = True
cput0 = (time.clock(), time.time())
log = logger.Logger(self.stdout, self.verbose)
t1,t2,eris = self.t1, self.t2, self.eris
kconserv = self.kconserv
nkpts, nocc, nvir = t1.shape
self._fimd.create_dataset('oooo', (nkpts,nkpts,nkpts,nocc,nocc,nocc,nocc), t1.dtype.char)
self._fimd.create_dataset('ooov', (nkpts,nkpts,nkpts,nocc,nocc,nocc,nvir), t1.dtype.char)
self._fimd.create_dataset('ovoo', (nkpts,nkpts,nkpts,nocc,nvir,nocc,nocc), t1.dtype.char)
# 0 or 1 virtuals
if ip_partition != 'mp':
self.Woooo = imd.Woooo(t1,t2,eris,kconserv, self._fimd['oooo'])
self.Wooov = imd.Wooov(t1,t2,eris,kconserv, self._fimd['ooov'])
self.Wovoo = imd.Wovoo(t1,t2,eris,kconserv, self._fimd['ovoo'])
self.made_ip_imds = True
log.timer('EOM-CCSD IP intermediates', *cput0)
Example #9
| Source File: eom_kccsd_uhf.py From pyscf with Apache License 2.0 | 6 votes |
|
def _make_shared(self):
cput0 = (time.clock(), time.time())
t1, t2, eris = self.t1, self.t2, self.eris
self.Foo, self.FOO = kintermediates_uhf.Foo(self._cc, t1, t2, eris)
self.Fvv, self.FVV = kintermediates_uhf.Fvv(self._cc, t1, t2, eris)
self.Fov, self.FOV = kintermediates_uhf.Fov(self._cc, t1, t2, eris)
# 2 virtuals
self.Wovvo, self.WovVO, self.WOVvo, self.WOVVO = kintermediates_uhf.Wovvo(self._cc, t1, t2, eris)
self.Woovv, self.WooVV, self.WOOvv, self.WOOVV = kintermediates_uhf.Woovv(self._cc, t1, t2, eris)
self.Wovov = eris.ovov - np.asarray(eris.ovov).transpose(2,1,0,5,4,3,6)
self.WOVOV = eris.OVOV - np.asarray(eris.OVOV).transpose(2,1,0,5,4,3,6)
self.WovOV = eris.ovOV
self.WOVov = None
self._made_shared = True
logger.timer_debug1(self, 'EOM-KCCSD shared intermediates', *cput0)
return self
Example #10
| Source File: eom_kccsd_uhf.py From pyscf with Apache License 2.0 | 6 votes |
|
def make_ip(self):
if not self._made_shared:
self._make_shared()
kconserv = self.kconserv
cput0 = (time.clock(), time.time())
t1, t2, eris = self.t1, self.t2, self.eris
# 0 or 1 virtuals
self.Woooo, self.WooOO, _ , self.WOOOO = kintermediates_uhf.Woooo(self._cc, t1, t2, eris)
self.Wooov, self.WooOV, self.WOOov, self.WOOOV = kintermediates_uhf.Wooov(self._cc, t1, t2, eris, kconserv) # TODO
self.Woovo, self.WooVO, self.WOOvo, self.WOOVO = kintermediates_uhf.Woovo(self._cc, t1, t2, eris) # TODO
self.made_ip_imds = True
logger.timer_debug1(self, 'EOM-KUCCSD IP intermediates', *cput0)
return self
Example #11
| Source File: eom_kccsd_uhf.py From pyscf with Apache License 2.0 | 6 votes |
|
def make_ea(self):
if not self._made_shared:
self._make_shared()
cput0 = (time.clock(), time.time())
t1, t2, eris = self.t1, self.t2, self.eris
# 3 or 4 virtuals
#self.Wvovv, self.WvoVV, self.WVOvv, self.WVOVV = kintermediates_uhf.Wvovv(self._cc, t1, t2, eris)
self.Wvvov, self.WvvOV, self.WVVov, self.WVVOV = kintermediates_uhf.Wvvov(self._cc, t1, t2, eris)
if eris.vvvv is not None:
self.Wvvvv, self.WvvVV, self.WVVVV = Wvvvv = kintermediates_uhf.Wvvvv(self._cc, t1, t2, eris)
else:
self.Wvvvv = self.WvvVV = self.WVVVV = None
self.Wvvvo, self.WvvVO, self.WVVvo, self.WVVVO = kintermediates_uhf.Wvvvo(self._cc, t1, t2, eris)
self.made_ea_imds = True
logger.timer_debug1(self, 'EOM-KUCCSD EA intermediates', *cput0)
return self
Example #12
| Source File: gw.py From pyscf with Apache License 2.0 | 6 votes |
|
def kernel(self, mo_energy=None, mo_coeff=None, td_e=None, td_xy=None,
eris=None, orbs=None):
if mo_coeff is None:
mo_coeff = self._scf.mo_coeff
if mo_energy is None:
mo_energy = self._scf.mo_energy
if td_e is None:
td_e = self._tdscf.e
if td_xy is None:
td_xy = self._tdscf.xy
cput0 = (time.clock(), time.time())
self.dump_flags()
self.converged, self.mo_energy, self.mo_coeff = \
kernel(self, mo_energy, mo_coeff, td_e, td_xy,
eris=eris, orbs=orbs, verbose=self.verbose)
logger.timer(self, 'GW', *cput0)
return self.mo_energy
Example #13
| Source File: uccsd_slow.py From pyscf with Apache License 2.0 | 6 votes |
|
def make_ip(self):
if self._made_shared is False:
self._make_shared()
self._made_shared = True
cput0 = (time.clock(), time.time())
log = logger.Logger(self.cc.stdout, self.cc.verbose)
t1,t2,eris = self.cc.t1, self.cc.t2, self.cc.eris
# 0 or 1 virtuals
self.Woooo = imd.Woooo(t1,t2,eris)
self.Wooov = imd.Wooov(t1,t2,eris)
self.Wovoo = imd.Wovoo(t1,t2,eris)
self.made_ip_imds = True
log.timer('EOM-CCSD IP intermediates', *cput0)
Example #14
| Source File: uccsd_slow.py From pyscf with Apache License 2.0 | 6 votes |
|
def make_ea(self):
if self._made_shared is False:
self._make_shared()
self._made_shared = True
cput0 = (time.clock(), time.time())
log = logger.Logger(self.cc.stdout, self.cc.verbose)
t1,t2,eris = self.cc.t1, self.cc.t2, self.cc.eris
# 3 or 4 virtuals
self.Wvovv = imd.Wvovv(t1,t2,eris)
self.Wvvvv = imd.Wvvvv(t1,t2,eris)
self.Wvvvo = imd.Wvvvo(t1,t2,eris,self.Wvvvv)
self.made_ea_imds = True
log.timer('EOM-CCSD EA intermediates', *cput0)
Example #15
| Source File: eom_kccsd_ghf.py From pyscf with Apache License 2.0 | 6 votes |
|
def make_ee(self):
if not self._made_shared:
self._make_shared()
cput0 = (time.clock(), time.time())
kconserv = self.kconserv
t1, t2, eris = self.t1, self.t2, self.eris
if not self.made_ip_imds:
# 0 or 1 virtuals
self.Woooo = imd.Woooo(self._cc, t1, t2, eris, kconserv)
self.Wooov = imd.Wooov(self._cc, t1, t2, eris, kconserv)
self.Wovoo = imd.Wovoo(self._cc, t1, t2, eris, kconserv)
if not self.made_ea_imds:
# 3 or 4 virtuals
self.Wvovv = imd.Wvovv(self._cc, t1, t2, eris, kconserv)
self.Wvvvv = imd.Wvvvv(self._cc, t1, t2, eris, kconserv)
self.Wvvvo = imd.Wvvvo(self._cc, t1, t2, eris, kconserv, self.Wvvvv)
self.made_ee_imds = True
logger.timer(self, 'EOM-CCSD EE intermediates', *cput0)
return self
Example #16
| Source File: eom_kccsd_ghf.py From pyscf with Apache License 2.0 | 6 votes |
|
def make_t3p2_ea(self, cc):
cput0 = (time.clock(), time.time())
t1, t2, eris = cc.t1, cc.t2, self.eris
delta_E_corr, pt1, pt2, Wovoo, Wvvvo = \
imd.get_t3p2_imds_slow(cc, t1, t2, eris)
self.t1 = pt1
self.t2 = pt2
self._made_shared = False # Force update
self.make_ea() # Make after t1/t2 updated
self.Wvvvo = self.Wvvvo + Wvvvo
self.made_ea_imds = True
logger.timer_debug1(self, 'EOM-CCSD(T)a EA intermediates', *cput0)
return self
Example #17
| Source File: eom_kccsd_ghf.py From pyscf with Apache License 2.0 | 6 votes |
|
def make_ea(self):
if not self._made_shared:
self._make_shared()
cput0 = (time.clock(), time.time())
kconserv = self.kconserv
t1, t2, eris = self.t1, self.t2, self.eris
# FIXME DELETE WOOOO
# 0 or 1 virtuals
self.Woooo = imd.Woooo(self._cc, t1, t2, eris, kconserv)
# 3 or 4 virtuals
self.Wvovv = imd.Wvovv(self._cc, t1, t2, eris, kconserv)
self.Wvvvv = imd.Wvvvv(self._cc, t1, t2, eris, kconserv)
self.Wvvvo = imd.Wvvvo(self._cc, t1, t2, eris, kconserv)
self.made_ea_imds = True
logger.timer_debug1(self, 'EOM-CCSD EA intermediates', *cput0)
return self
Example #18
| Source File: eom_kccsd_ghf.py From pyscf with Apache License 2.0 | 6 votes |
|
def make_ip(self):
if not self._made_shared:
self._make_shared()
cput0 = (time.clock(), time.time())
kconserv = self.kconserv
t1, t2, eris = self.t1, self.t2, self.eris
# 0 or 1 virtuals
self.Woooo = imd.Woooo(self._cc, t1, t2, eris, kconserv)
self.Wooov = imd.Wooov(self._cc, t1, t2, eris, kconserv)
self.Wovoo = imd.Wovoo(self._cc, t1, t2, eris, kconserv)
self.made_ip_imds = True
logger.timer_debug1(self, 'EOM-CCSD IP intermediates', *cput0)
return self
Example #19
| Source File: eom_kccsd_ghf.py From pyscf with Apache License 2.0 | 6 votes |
|
def _make_shared(self):
cput0 = (time.clock(), time.time())
kconserv = self.kconserv
t1, t2, eris = self.t1, self.t2, self.eris
self.Foo = imd.Foo(self._cc, t1, t2, eris, kconserv)
self.Fvv = imd.Fvv(self._cc, t1, t2, eris, kconserv)
self.Fov = imd.Fov(self._cc, t1, t2, eris, kconserv)
# 2 virtuals
self.Wovvo = imd.Wovvo(self._cc, t1, t2, eris, kconserv)
self.Woovv = eris.oovv
self._made_shared = True
logger.timer_debug1(self, 'EOM-CCSD shared intermediates', *cput0)
return self
Example #20
| Source File: krhf.py From pyscf with Apache License 2.0 | 6 votes |
|
def kernel(self, mo_energy=None, mo_coeff=None, mo_occ=None, atmlst=None):
cput0 = (time.clock(), time.time())
if mo_energy is None: mo_energy = self.base.mo_energy
if mo_coeff is None: mo_coeff = self.base.mo_coeff
if mo_occ is None: mo_occ = self.base.mo_occ
if atmlst is None:
atmlst = self.atmlst
else:
self.atmlst = atmlst
if self.verbose >= logger.INFO:
self.dump_flags()
de = self.grad_elec(mo_energy, mo_coeff, mo_occ, atmlst)
self.de = de + self.grad_nuc(atmlst=atmlst)
logger.timer(self, 'SCF gradients', *cput0)
self._finalize()
return self.de
Example #21
| Source File: rccsd_slow.py From pyscf with Apache License 2.0 | 6 votes |
|
def make_ip(self, ip_partition=None):
self._make_shared_1e()
if self._made_shared_2e is False and ip_partition != 'mp':
self._make_shared_2e()
self._made_shared_2e = True
cput0 = (time.clock(), time.time())
log = logger.Logger(self.stdout, self.verbose)
t1,t2,eris = self.t1, self.t2, self.eris
# 0 or 1 virtuals
if ip_partition != 'mp':
self.Woooo = imd.Woooo(t1,t2,eris)
self.Wooov = imd.Wooov(t1,t2,eris)
self.Wovoo = imd.Wovoo(t1,t2,eris)
self.made_ip_imds = True
log.timer('EOM-CCSD IP intermediates', *cput0)
Example #22
| Source File: tests.py From pyspark-cassandra with Apache License 2.0 | 6 votes |
|
def test_write_conf(self):
rdd = self.sc.parallelize([{'key':i, 'text':i, 'int':i} for i in range(10)])
save = partial(rdd.saveToCassandra, self.keyspace, self.table)
save(batch_size=100)
save(batch_buffer_size=100)
save(batch_grouping_key='replica_set')
save(batch_grouping_key='partition')
save(consistency_level='ALL')
save(consistency_level=ConsistencyLevel.LOCAL_QUORUM)
save(parallelism_level=10)
save(throughput_mibps=10)
save(ttl=5)
save(ttl=timedelta(minutes=30))
save(timestamp=time.clock() * 1000 * 1000)
save(timestamp=datetime.now())
save(metrics_enabled=True)
save(write_conf=WriteConf(ttl=3, metrics_enabled=True))
Example #23
| Source File: rccsd_slow.py From pyscf with Apache License 2.0 | 6 votes |
|
def make_ea(self, ea_partition=None):
self._make_shared_1e()
if self._made_shared_2e is False and ea_partition != 'mp':
self._make_shared_2e()
self._made_shared_2e = True
cput0 = (time.clock(), time.time())
log = logger.Logger(self.stdout, self.verbose)
t1,t2,eris = self.t1, self.t2, self.eris
# 3 or 4 virtuals
self.Wvovv = imd.Wvovv(t1,t2,eris)
if ea_partition == 'mp':
self.Wvvvo = imd.Wvvvo(t1,t2,eris)
else:
self.Wvvvv = imd.Wvvvv(t1,t2,eris)
self.Wvvvo = imd.Wvvvo(t1,t2,eris,self.Wvvvv)
self.made_ea_imds = True
log.timer('EOM-CCSD EA intermediates', *cput0)
Example #24
| Source File: eom_uccsd.py From pyscf with Apache License 2.0 | 6 votes |
|
def _make_shared(self):
cput0 = (time.clock(), time.time())
t1, t2, eris = self.t1, self.t2, self.eris
self.Foo, self.FOO = uintermediates.Foo(t1, t2, eris)
self.Fvv, self.FVV = uintermediates.Fvv(t1, t2, eris)
self.Fov, self.FOV = uintermediates.Fov(t1, t2, eris)
# 2 virtuals
self.Wovvo, self.WovVO, self.WOVvo, self.WOVVO, self.WoVVo, self.WOvvO = \
uintermediates.Wovvo(t1, t2, eris)
Wovov = np.asarray(eris.ovov)
WOVOV = np.asarray(eris.OVOV)
Wovov = Wovov - Wovov.transpose(0,3,2,1)
WOVOV = WOVOV - WOVOV.transpose(0,3,2,1)
self.Wovov = Wovov
self.WovOV = eris.ovOV
self.WOVov = None
self.WOVOV = WOVOV
self._made_shared = True
logger.timer_debug1(self, 'EOM-CCSD shared intermediates', *cput0)
return self
Example #25
| Source File: krhf.py From pyscf with Apache License 2.0 | 5 votes |
|
def get_k(self, dm=None, kpts=None, kpts_band=None):
if kpts is None: kpts = self.kpts
if dm is None: dm = self.base.make_rdm1()
exxdiv = self.base.exxdiv
cpu0 = (time.clock(), time.time())
vk = self.base.with_df.get_k_e1(dm, kpts, kpts_band, exxdiv)
logger.timer(self, 'vk', *cpu0)
return vk
Example #26
| Source File: krhf.py From pyscf with Apache License 2.0 | 5 votes |
|
def get_j(self, dm=None, kpts=None):
if kpts is None: kpts = self.kpts
if dm is None: dm = self.base.make_rdm1()
cpu0 = (time.clock(), time.time())
vj = self.base.with_df.get_j_e1(dm, kpts)
logger.timer(self, 'vj', *cpu0)
return vj
Example #27
| Source File: krhf.py From pyscf with Apache License 2.0 | 5 votes |
|
def get_jk(self, dm=None, kpts=None):
if kpts is None: kpts = self.kpts
if dm is None: dm = self.base.make_rdm1()
exxdiv = self.base.exxdiv
cpu0 = (time.clock(), time.time())
vj, vk = self.base.with_df.get_jk_e1(dm, kpts, exxdiv=exxdiv)
logger.timer(self, 'vj and vk', *cpu0)
return vj, vk
Example #28
| Source File: cgp.py From cgp-cnn with MIT License | 5 votes |
|
def _log_data(self, net_info_type='active_only'):
log_list = [self.num_gen, self.num_eval, time.clock(), self.pop[0].eval, self.pop[0].count_active_node()]
if net_info_type == 'active_only':
log_list.append(self.pop[0].active_net_list())
elif net_info_type == 'full':
log_list += self.pop[0].gene.flatten().tolist()
else:
pass
return log_list
Example #29
| Source File: krhf.py From pyscf with Apache License 2.0 | 5 votes |
|
def grad_elec(mf_grad, mo_energy=None, mo_coeff=None, mo_occ=None, atmlst=None):
'''
Electronic part of KRHF/KRKS gradients
Args:
mf_grad : pbc.grad.krhf.Gradients or pbc.grad.krks.Gradients object
'''
mf = mf_grad.base
cell = mf_grad.cell
kpts = mf.kpts
nkpts = len(kpts)
if mo_energy is None: mo_energy = mf.mo_energy
if mo_occ is None: mo_occ = mf.mo_occ
if mo_coeff is None: mo_coeff = mf.mo_coeff
if atmlst is None: atmlst = range(cell.natm)
log = logger.Logger(mf_grad.stdout, mf_grad.verbose)
hcore_deriv = mf_grad.hcore_generator(cell, kpts)
s1 = mf_grad.get_ovlp(cell, kpts)
dm0 = mf.make_rdm1(mo_coeff, mo_occ)
t0 = (time.clock(), time.time())
log.debug('Computing Gradients of NR-HF Coulomb repulsion')
vhf = mf_grad.get_veff(dm0, kpts)
log.timer('gradients of 2e part', *t0)
dme0 = mf_grad.make_rdm1e(mo_energy, mo_coeff, mo_occ)
aoslices = cell.aoslice_by_atom()
de = np.zeros([len(atmlst),3])
for x, ia in enumerate(atmlst):
p0, p1 = aoslices[ia,2:]
h1ao = hcore_deriv(ia)
de[x] += np.einsum('xkij,kji->x', h1ao, dm0).real
# nabla was applied on bra in vhf, *2 for the contributions of nabla|ket>
de[x] += np.einsum('xkij,kji->x', vhf[:,:,p0:p1], dm0[:,:,p0:p1]).real * 2
de[x] -= np.einsum('kxij,kji->x', s1[:,:,p0:p1], dme0[:,:,p0:p1]).real * 2
de[x] /= nkpts
de[x] += mf_grad.extra_force(ia, locals())
if log.verbose > logger.DEBUG:
log.debug('gradients of electronic part')
mf_grad._write(log, cell, de, atmlst)
return de
Example #30
| Source File: rccsd_slow.py From pyscf with Apache License 2.0 | 5 votes |
|
def _make_shared_1e(self):
cput0 = (time.clock(), time.time())
log = logger.Logger(self.stdout, self.verbose)
t1,t2,eris = self.t1, self.t2, self.eris
self.Loo = imd.Loo(t1,t2,eris)
self.Lvv = imd.Lvv(t1,t2,eris)
self.Fov = imd.cc_Fov(t1,t2,eris)
log.timer('EOM-CCSD shared one-electron intermediates', *cput0)
