| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/ |
| H A D | uintermediates_slow.py | 34 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 D | gintermediates.py | 34 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
121 Wmnie += eris.ooov
205 if eris is None:
[all …]
|
| H A D | rintermediates.py | 30 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
152 Wkaci = W1ovvo(t1, t2, eris) + W2ovvo(t1, t2, eris)
168 return W1ovov(t1, t2, eris) + W2ovov(t1, t2, eris)
228 def _get_vvvv(eris): argument
248 if eris is None:
[all …]
|
| H A D | rccsd.py | 47 fock = eris.fock
150 if eris is None: eris = cc.ao2mo()
153 fock = eris.fock
182 self.e_corr, self.t2 = pt.kernel(eris=eris)
187 if eris is None:
221 if eris is None: eris = self.ao2mo(self.mo_coeff)
249 nocc = eris.nocc
265 return eris
275 nocc = eris.nocc
320 return eris
[all …]
|
| H A D | uccsd_t_lambda.py | 30 def kernel(mycc, eris=None, t1=None, t2=None, l1=None, l2=None, argument
35 def make_intermediates(mycc, t1, t2, eris): argument
45 imds = uccsd_lambda.make_intermediates(mycc, t1, t2, eris)
50 mo_ea, mo_eb = eris.mo_energy
53 fvo = eris.focka[nocca:,:nocca]
54 fVO = eris.fockb[noccb:,:noccb]
162 if eris is None: eris = mycc.ao2mo()
191 eris = mycc.ao2mo() variable
196 mycc0.kernel(eris=eris0)
209 imds = make_intermediates(mycc, t1, t2, eris)
[all …]
|
| H A D | uintermediates.py | 50 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 D | gccsd_lambda.py | 29 if eris is None: eris = mycc.ao2mo()
36 foo = eris.fock[:nocc,:nocc]
37 fov = eris.fock[:nocc,nocc:]
38 fvo = eris.fock[nocc:,:nocc]
39 fvv = eris.fock[nocc:,nocc:]
53 v4+= numpy.asarray(eris.ovvo)
107 fov = eris.fock[:nocc,nocc:]
188 eris = mycc.ao2mo() variable
189 mycc.kernel(eris=eris)
190 l1, l2 = mycc.solve_lambda(mycc.t1, mycc.t2, eris=eris)
[all …]
|
| H A D | qcisd_slow.py | 46 if eris is None:
55 eccsd = mycc.energy(t1, t2, eris)
92 def update_amps(cc, t1, t2, eris): argument
95 fock = eris.fock
101 Foo = imd.cc_Foo(0*t1,t2,eris)
102 Fvv = imd.cc_Fvv(0*t1,t2,eris)
103 Fov = imd.cc_Fov(t1,t2,eris)
124 Loo = imd.Loo(0*t1, t2, eris)
125 Lvv = imd.Lvv(0*t1, t2, eris)
176 if eris is None:
[all …]
|
| H A D | uccsd.py | 347 if eris is None: eris = cc.ao2mo()
606 self.e_corr, self.t2 = pt.kernel(eris=eris)
619 if eris is None: eris = self.ao2mo(self.mo_coeff)
631 if eris is None: eris = self.ao2mo(self.mo_coeff)
938 eris.vvvv = ao2mo.restore(4, eris.vvvv, nvira)
942 eris.VVVV = ao2mo.restore(4, eris.VVVV, nvirb)
953 return eris
1059 eris.vvvv = eris.feri['vvvv']
1060 eris.VVVV = eris.feri['VVVV']
1061 eris.vvVV = eris.feri['vvVV']
[all …]
|
| H A D | gccsd.py | 39 fock = eris.fock
97 fock = eris.fock
124 if eris is None:
152 self.e_corr, self.t2 = pt.kernel(eris=eris)
192 if eris is None: eris = self.ao2mo(self.mo_coeff)
204 if eris is None: eris = self.ao2mo(self.mo_coeff)
364 nocc = eris.nocc
403 return eris
411 nocc = eris.nocc
417 orbspin = eris.orbspin
[all …]
|
| H A D | uccsd_t_rdm.py | 26 if eris is None: eris = mycc.ao2mo()
31 mo_ea, mo_eb = eris.mo_energy
139 if eris is None: eris = mycc.ao2mo()
153 nmoa = eris.focka.shape[0]
154 nmob = eris.fockb.shape[0]
319 mycc0.kernel(eris=eris0)
334 eris = mycc.ao2mo() variable
342 ecc = mycc.kernel(eris=eris)[0]
343 l1, l2 = mycc.solve_lambda(eris=eris)
351 dm1 = make_rdm1(mycc, t1, t2, l1, l2, eris=eris)
[all …]
|
| H A D | uccsd_t_slow.py | 27 def kernel(mcc, eris, t1=None, t2=None): argument
43 mo_ea, mo_eb = eris.mo_energy
46 fvo = eris.focka[nocca:,:nocca]
47 fVO = eris.fockb[noccb:,:noccb]
171 eris = mycc.ao2mo() variable
172 t1 = mycc.spatial2spin(t1, eris.orbspin)
173 t2 = mycc.spatial2spin(t2, eris.orbspin)
175 et = gccsd_t.kernel(mycc, eris, t1, t2)
183 eris = cc.uccsd._ChemistsERIs() variable
213 eris.focka = f[0]+f[0].T.conj() + numpy.diag(numpy.arange(nmo))
[all …]
|
| H A D | ccsd_t_rdm_slow.py | 26 if eris is None: eris = mycc.ao2mo()
29 eris_ovoo = numpy.asarray(eris.ovoo)
30 eris_ovov = numpy.asarray(eris.ovov)
32 mo_e = eris.mo_energy
70 if eris is None: eris = mycc.ao2mo()
74 eris_ovoo = numpy.asarray(eris.ovoo)
75 eris_ovov = numpy.asarray(eris.ovov)
77 mo_e = eris.mo_energy
156 eris = mcc.ao2mo() variable
164 dm1 = make_rdm1(mcc, t1, t2, l1, l2, eris=eris)
[all …]
|
| H A D | gccsd_t_rdm.py | 26 if eris is None: eris = mycc.ao2mo()
33 mo_e = eris.mo_energy
61 if eris is None: eris = mycc.ao2mo()
68 mo_e = eris.mo_energy
129 mycc0.kernel(eris=eris0)
138 eris = mycc.ao2mo() variable
183 eris = mycc.ao2mo() variable
199 ecc, t1, t2 = mycc.kernel(eris=eris)
201 l1, l2 = mycc.solve_lambda(eris=eris)
202 dm1 = make_rdm1(mycc, t1, t2, l1, l2, eris=eris)
[all …]
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/adc/ |
| H A D | uadc_ao2mo.py | 75 eris.vvvv_p = eris.vvvv_p.transpose(0,2,1,3)
76 eris.vvvv_p -= eris.vvvv_p.transpose(0,1,3,2)
82 eris.VVVV_p = eris.VVVV_p.transpose(0,2,1,3)
83 eris.VVVV_p -= eris.VVVV_p.transpose(0,1,3,2)
94 return eris
372 eris.Lov = eris.Lov.reshape(naux,nocc_a*nvir_a)
375 eris.LOV = eris.LOV.reshape(naux,nocc_b*nvir_b)
431 eris.Lov = eris.Lov.reshape(naux,nocc_a,nvir_a)
432 eris.LOV = eris.LOV.reshape(naux,nocc_b,nvir_b)
433 eris.Lvv = eris.Lvv.reshape(naux,nvir_a,nvir_a)
[all …]
|
| H A D | radc_ao2mo.py | 38 eris = lambda:None function
50 eris.vvvv = np.ascontiguousarray(eris.vvvv.transpose(0,2,1,3))
51 eris.vvvv = eris.vvvv.reshape(nvir*nvir, nvir*nvir)
54 return eris
75 eris = lambda:None function
178 return eris
193 eris.vvvv = None
194 eris.ovvv = None
215 eris.Lov = eris.Lov.reshape(naux,nocc*nvir)
217 eris.Lvv = eris.Lvv.reshape(naux,nvir*nvir)
[all …]
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/ |
| H A D | kintermediates_uhf.py | 102 tmp = eris.ovov[km,ka,kn] - eris.ovov[km,kf,kn].transpose(0,3,2,1)
106 tmp = eris.OVOV[km,ka,kn] - eris.OVOV[km,kf,kn].transpose(0,3,2,1)
335 Lpv = eris.Lpv
336 LPV = eris.LPV
590 def Foo(cc,t1,t2,eris): argument
602 def Fvv(cc,t1,t2,eris): argument
614 def Fov(cc,t1,t2,eris): argument
999 Wooov = eris.ooov - np.asarray(eris.ooov).transpose(2,1,0,5,4,3,6)
1002 WOOOV = eris.OOOV - np.asarray(eris.OOOV).transpose(2,1,0,5,4,3,6)
1160 kconserv = kpts_helper.get_kconserv(eris.cell, eris.kpts)
[all …]
|
| H A D | kccsd_uhf.py | 819 eris.OOoo = None
835 return eris
948 return eris
996 eris.OOoo = None
1002 eris.VVvv = None
1015 return eris
1058 eris.vvvv = None
1066 eris.VVVV = None
1074 eris.vvVV = None
1076 eris.OOoo = None
[all …]
|
| H A D | kintermediates.py | 113 Wmnij = eris.oooo.copy()
137 Wabef = eris.vvvv.copy()
188 Wmbej = eris.ovvo.copy()
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
266 Wmnie = eris.ooov.copy()
284 Wmbij = eris.ovoo.copy()
449 if eris is None:
450 eris = cc.ao2mo()
[all …]
|
| H A D | ccsd.py | 30 self.e_corr, self.t2 = pt.kernel(eris=eris)
34 return rccsd.RCCSD.ccsd(self, t1, t2, eris)
58 eris.mo_energy = _adjust_occ(eris.mo_energy, eris.nocc, -madelung)
59 return eris
67 self.e_corr, self.t2 = pt.kernel(eris=eris)
88 nocca, noccb = eris.nocc
90 eris.mo_energy = (_adjust_occ(eris.mo_energy[0], nocca, -madelung),
92 return eris
101 self.e_corr, self.t2 = pt.kernel(eris=eris)
143 eris.mo_energy = _adjust_occ(eris.mo_energy, eris.nocc, -madelung)
[all …]
|
| H A D | kintermediates_rhf.py | 47 Soovv = 2*eris.oovv[kk,kl,kc] - eris.oovv[kk,kl,kd].transpose(0,1,3,2)
51 Soovv = 2*eris.oovv[kk,kl,ki] - eris.oovv[kk,kl,kd].transpose(0,1,3,2)
68 Soovv = 2*eris.oovv[ka,kl,kc] - eris.oovv[ka,kl,kd].transpose(0,1,3,2)
78 Soovv = 2.*eris.oovv[kk,kl,kk] - eris.oovv[kk,kl,kl].transpose(0,1,3,2)
102 Svovv = 2*eris.vovv[ka,kk,ka] - eris.vovv[ka,kk,kk].transpose(0,1,3,2)
353 Lpv = eris.Lpv
470 if eris is None:
472 fock = eris.fock
709 if eris is None:
711 fock = eris.fock
[all …]
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/test/ |
| H A D | test_krccsd.py | 450 ekcc_t = mycc.ccsd_t(eris=eris)
467 ercc_t = mycc.ccsd_t(eris=eris)
493 ekcc_t = mycc.ccsd_t(eris=eris)
510 ercc_t = mycc.ccsd_t(eris=eris)
532 ekcc_t = mycc.ccsd_t(eris=eris)
549 ercc_t = mycc.ccsd_t(eris=eris)
571 ekcc_t = mycc.ccsd_t(eris=eris)
588 ercc_t = mycc.ccsd_t(eris=eris)
614 ekgcc_t = mycc.ccsd_t(eris=eris)
619 ekrcc_t = mycc.ccsd_t(eris=eris)
[all …]
|
| H A D | test_eom_kgccsd.py | 19 eris = mycc.ao2mo() variable
20 eris.mo_energy = [eris.fock[ikpt].diagonal() for ikpt in range(mycc.nkpts)]
25 del cell, kmf, mycc, eris
58 imds = eom.make_imds(eris=eris)
78 imds = eom.make_imds(eris=eris)
99 imds = eom.make_imds(eris=eris)
118 ecc2, t1, t2 = mycc_frozen.kernel(eris=eris)
122 imds = eom.make_imds(eris=eris)
134 imds = eom.make_imds(eris=eris)
221 imds = eom.make_imds(eris=eris)
[all …]
|
| H A D | test_eom_krccsd.py | 112 ecc, t1, t2 = cc.kernel(eris=eris)
162 ecc, t1, t2 = cc.kernel(eris=eris)
190 ecc, t1, t2 = cc.kernel(eris=eris)
218 ecc, t1, t2 = cc.kernel(eris=eris)
235 ecc, t1, t2 = cc.kernel(eris=eris)
310 rand_cc.t1, rand_cc.t2, rand_cc.eris = t1, t2, eris
332 rand_cc.t1, rand_cc.t2, rand_cc.eris = t1, t2, eris
355 rand_cc.t1, rand_cc.t2, rand_cc.eris = t1, t2, eris
376 rand_gcc.t1, rand_gcc.t2, rand_gcc.eris = gt1, gt2, eris
399 rand_cc.t1, rand_cc.t2, rand_cc.eris = t1, t2, eris
[all …]
|
| /dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/test/ |
| H A D | test_uccsd.py | 61 eris = uccsd.UCCSD(mf_s2).ao2mo() variable
349 eris = uccsd._ChemistsERIs()
351 eris.mol = mol
353 vt2 = eris._contract_vvVV_t2(myucc, t2, eris.vvVV)
367 eris.VVVV = VVVV
372 vt2 = eris._contract_VVVV_t2(myucc, t2, eris.VVVV)
392 eris = mycc.ao2mo()
395 fakeris.vvVV = eris.vvVV
494 eris.mo_energy = mf.mo_energy
585 eris1 = copy.copy(eris)
[all …]
|