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Searched defs:eris (Results 1 – 25 of 107) sorted by relevance

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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/
H A Drintermediates.py30 def cc_Foo(t1, t2, eris): argument
41 def cc_Fvv(t1, t2, eris): argument
52 def cc_Fov(t1, t2, eris): argument
63 def Loo(t1, t2, eris): argument
72 def Lvv(t1, t2, eris): argument
125 def Wooov(t1, t2, eris): argument
131 def Wvovv(t1, t2, eris): argument
151 def Wovvo(t1, t2, eris): argument
167 def Wovov(t1, t2, eris): argument
170 def Woooo(t1, t2, eris): argument
[all …]
H A Duintermediates_slow.py34 def cc_Fvv(t1,t2,eris): argument
45 def cc_Foo(t1,t2,eris): argument
55 def cc_Fov(t1,t2,eris): argument
99 def Fvv(t1,t2,eris): argument
104 def Foo(t1,t2,eris): argument
109 def Fov(t1,t2,eris): argument
113 def Woooo(t1,t2,eris): argument
118 def Wvvvv(t1,t2,eris): argument
139 def Wovvo(t1,t2,eris): argument
143 def Wooov(t1,t2,eris): argument
[all …]
H A Dgintermediates.py34 def cc_Fvv(t1, t2, eris): argument
45 def cc_Foo(t1, t2, eris): argument
55 def cc_Fov(t1, t2, eris): argument
88 def Fvv(t1, t2, eris): argument
93 def Foo(t1, t2, eris): argument
98 def Fov(t1, t2, eris): argument
102 def Woooo(t1, t2, eris): argument
108 def Wvvvv(t1, t2, eris): argument
114 def Wovvo(t1, t2, eris): argument
119 def Wooov(t1, t2, eris): argument
[all …]
H A Duintermediates.py50 def Foo(t1, t2, eris): argument
85 def Fvv(t1, t2, eris): argument
161 def Fov(t1, t2, eris): argument
183 def Woooo(t1, t2, eris): argument
216 def Wooov(t1, t2, eris): argument
245 def Woovo(t1, t2, eris): argument
401 def Wovvo(t1, t2, eris): argument
528 def Wvvov(t1, t2, eris): argument
553 def Wvvvo(t1, t2, eris): argument
799 def _get_vvVV(eris): argument
[all …]
H A Duccsd_lambda.py28 def kernel(mycc, eris=None, t1=None, t2=None, l1=None, l2=None, argument
35 def make_intermediates(mycc, t1, t2, eris): argument
296 def update_lambda(mycc, t1, t2, l1, l2, eris, imds): argument
563 eris = mycc.ao2mo() variable
570 eris = mycc.ao2mo() variable
H A Dqcisd_slow.py42 def kernel(mycc, eris=None, t1=None, t2=None, max_cycle=50, tol=1e-8, argument
92 def update_amps(cc, t1, t2, eris): argument
166 def kernel(self, t1=None, t2=None, eris=None): argument
168 def qcisd(self, t1=None, t2=None, eris=None): argument
190 def energy(self, t1=None, t2=None, eris=None): argument
195 def qcisd_t(self, t1=None, t2=None, eris=None): argument
H A Dccsd_t_rdm_slow.py23 def _gamma1_intermediates(mycc, t1, t2, l1, l2, eris=None, for_grad=False): argument
64 def _gamma2_intermediates(mycc, t1, t2, l1, l2, eris=None, argument
107 def _gamma2_outcore(mycc, t1, t2, l1, l2, eris, h5fobj, compress_vvvv=False): argument
110 def make_rdm1(mycc, t1, t2, l1, l2, eris=None, ao_repr=False): argument
115 def make_rdm2(mycc, t1, t2, l1, l2, eris=None): argument
156 eris = mcc.ao2mo() variable
H A Dccd.py29 def update_amps(self, t1, t2, eris): argument
33 def kernel(self, t2=None, eris=None): argument
40 def solve_lambda(self, t2=None, l2=None, eris=None): argument
48 def update_lambda(mycc, t1, t2, l1, l2, eris=None, imds=None): argument
H A Drccsd.py43 def update_amps(cc, t1, t2, eris): argument
146 def energy(cc, t1=None, t2=None, eris=None): argument
171 def kernel(self, t1=None, t2=None, eris=None, mbpt2=False): argument
173 def ccsd(self, t1=None, t2=None, eris=None, mbpt2=False): argument
217 eris=None): argument
229 def ccsd_t(self, t1=None, t2=None, eris=None): argument
342 eris = mycc.ao2mo() variable
386 eris = _ChemistsERIs(mol) variable
H A Dgccsd_t.py30 def kernel(cc, eris, t1=None, t2=None, verbose=logger.INFO): argument
89 eris = mycc.ao2mo() variable
95 eris = mycc.ao2mo() variable
H A Drccsd_lambda.py36 def kernel(mycc, eris=None, t1=None, t2=None, l1=None, l2=None, argument
43 def make_intermediates(mycc, t1, t2, eris): argument
153 def update_lambda(mycc, t1, t2, l1, l2, eris, imds): argument
275 eris = mcc.ao2mo() variable
H A Dqcisd.py40 def kernel(mycc, eris=None, t1=None, t2=None, max_cycle=50, tol=1e-8, argument
89 def update_amps(mycc, t1, t2, eris): argument
249 def _add_ovvv_(mycc, t1, t2, eris, fvv, t1new, t2new, fswap): argument
307 def energy(mycc, t1=None, t2=None, eris=None): argument
400 def kernel(self, t1=None, t2=None, eris=None): argument
402 def qcisd(self, t1=None, t2=None, eris=None): argument
426 def qcisd_t(self, t1=None, t2=None, eris=None): argument
H A Duccsd.py41 def update_amps(cc, t1, t2, eris): argument
343 def energy(cc, t1=None, t2=None, eris=None): argument
417 def _add_vvVV(mycc, t1, t2ab, eris, out=None): argument
554 def init_amps(self, eris=None): argument
595 def kernel(self, t1=None, t2=None, eris=None, mbpt2=False): argument
597 def ccsd(self, t1=None, t2=None, eris=None, mbpt2=False): argument
615 eris=None): argument
627 def ccsd_t(self, t1=None, t2=None, eris=None): argument
694 partition=None, eris=None): argument
700 partition=None, eris=None): argument
[all …]
H A Duccsd_t_rdm.py23 def _gamma1_intermediates(mycc, t1, t2, l1, l2, eris=None, for_grad=False): argument
135 def _gamma2_intermediates(mycc, t1, t2, l1, l2, eris=None, argument
268 def _gamma2_outcore(mycc, t1, t2, l1, l2, eris, h5fobj, compress_vvvv=False): argument
271 def make_rdm1(mycc, t1, t2, l1, l2, eris=None, ao_repr=False): argument
276 def make_rdm2(mycc, t1, t2, l1, l2, eris=None): argument
334 eris = mycc.ao2mo() variable
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/
H A Dkintermediates_uhf.py68 def cc_Fvv(cc, t1, t2, eris): argument
113 def cc_Foo(cc, t1, t2, eris): argument
160 def cc_Fov(cc, t1, t2, eris): argument
311 def Wvvvv(cc, t1, t2, eris): argument
590 def Foo(cc,t1,t2,eris): argument
602 def Fvv(cc,t1,t2,eris): argument
614 def Fov(cc,t1,t2,eris): argument
618 def Wvvov(cc,t1,t2,eris): argument
647 def Wvvvo(cc,t1,t2,eris): argument
826 def Woooo(cc,t1,t2,eris): argument
[all …]
H A Dkintermediates.py63 def cc_Fvv(cc,t1,t2,eris,kconserv): argument
83 def cc_Foo(cc,t1,t2,eris,kconserv): argument
99 def cc_Fov(cc,t1,t2,eris,kconserv): argument
206 def Fvv(cc,t1,t2,eris,kconserv): argument
214 def Foo(cc,t1,t2,eris,kconserv): argument
222 def Fov(cc,t1,t2,eris,kconserv): argument
227 def Woooo(cc,t1,t2,eris,kconserv): argument
239 def Wvvvv(cc,t1,t2,eris,kconserv): argument
251 def Wovvo(cc,t1,t2,eris,kconserv): argument
264 def Wooov(cc,t1,t2,eris,kconserv): argument
[all …]
H A Dkintermediates_rhf.py38 def cc_Foo(t1,t2,eris,kconserv): argument
55 def cc_Fvv(t1,t2,eris,kconserv): argument
72 def cc_Fov(t1,t2,eris,kconserv): argument
84 def Loo(t1,t2,eris,kconserv): argument
95 def Lvv(t1,t2,eris,kconserv): argument
229 def Wooov(t1, t2, eris, kconserv, out=None): argument
240 def Wvovv(t1, t2, eris, kconserv, out=None): argument
281 def Wovvo(t1, t2, eris, kconserv, out=None): argument
316 def Wovov(t1, t2, eris, kconserv, out=None): argument
322 def Woooo(t1, t2, eris, kconserv, out=None): argument
[all …]
H A Dkccsd_uhf.py61 def update_amps(cc, t1, t2, eris): argument
436 def energy(cc, t1, t2, eris): argument
550 def add_vvvv_(cc, Ht2, t1, t2, eris): argument
685 def init_amps(self, eris): argument
837 def _kuccsd_eris_common_(cc, eris, buf=None): argument
1192 eris = mycc.ao2mo() variable
1204 eris = mycc.ao2mo() variable
1227 eris = _make_df_eris(mycc, mycc.mo_coeff) variable
1270 eris = _make_eris_outcore(mycc, mycc.mo_coeff) variable
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/adc/
H A Duadc_ao2mo.py45 eris = lambda: None function
120 eris = lambda:None function
333 eris = lambda:None function
H A Dradc.py85 def compute_amplitudes_energy(myadc, eris, verbose=None): argument
93 def compute_amplitudes(myadc, eris): argument
429 def compute_energy(myadc, t2, eris): argument
785 def get_imds_ea(adc, eris=None): argument
1129 def get_imds_ip(adc, eris=None): argument
1391 def ea_adc_diag(adc,M_ab=None,eris=None): argument
1474 def ip_adc_diag(adc,M_ij=None,eris=None): argument
1591 def ea_adc_matvec(adc, M_ab=None, eris=None): argument
1821 def ip_adc_matvec(adc, M_ij=None, eris=None): argument
2572 def gen_matvec(self, imds=None, eris=None): argument
[all …]
H A Duadc.py85 def compute_amplitudes_energy(myadc, eris, verbose=None): argument
93 def compute_amplitudes(myadc, eris): argument
633 def compute_energy(myadc, t1, t2, eris): argument
1040 def get_imds_ea(adc, eris=None): argument
1629 def get_imds_ip(adc, eris=None): argument
2030 def ea_adc_diag(adc,M_ab=None,eris=None): argument
2204 def ip_adc_diag(adc,M_ij=None,eris=None): argument
2456 def ea_adc_matvec(adc, M_ab=None, eris=None): argument
3094 def ip_adc_matvec(adc, M_ij=None, eris=None): argument
4618 def gen_matvec(self, imds=None, eris=None): argument
[all …]
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/
H A Dccsd_t.py24 def grad_elec(cc_grad, t1=None, t2=None, l1=None, l2=None, eris=None, atmlst=None, argument
69 eris = mycc.ao2mo() variable
72 eris = mycc.ao2mo(mf.mo_coeff) variable
110 eris = mycc.ao2mo() variable
113 eris = mycc.ao2mo(mf.mo_coeff) variable
H A Duccsd_t.py24 def grad_elec(cc_grad, t1=None, t2=None, l1=None, l2=None, eris=None, atmlst=None, argument
70 eris = mycc.ao2mo() variable
109 eris = mycc.ao2mo() variable
112 eris = mycc.ao2mo(mf.mo_coeff) variable
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mpicc/
H A Dmpi_kpoint_helper.py36 klist = pyscf.lib.cartesian_prod((temp,temp,temp))
83 print("kvector list (in)")
105 ######################################################
H A Dkintermediates_rhf.py181 while(good2go):
294 … #voov_tmp[iterka,iterkk,iterki] -= einsum('lkdc,id,la->akic',eris.oovv[ka,kk,ki],t1[ki],t1[ka])
937 BLKSIZE = (nkpts_blksize2,nkpts_blksize,nkpts,)
959 for iterki,ki in enumerate(ranges2):
1012 eris_vovv = _cp(eris.vovv[s0,s1,s2])
1096 W1ovov_baX = _cp(WW1ovov[s1,s0,:])
1139 Wabcj[s0,s1,s2] = vvvo_tmp[:len(ranges0),:len(ranges1),:len(ranges2)]
1144 comm.Allreduce(MPI.IN_PLACE, Wabcj, op=MPI.SUM)
1150 kconserv = cc.kconserv

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