/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/ |
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 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 …]
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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 …]
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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 114 def Wovvo(t1, t2, eris): argument 119 def Wooov(t1, t2, eris): argument [all …]
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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 …]
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H A D | uccsd_lambda.py | 28 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
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H A D | qcisd_slow.py | 42 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
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H A D | ccsd_t_rdm_slow.py | 23 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
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H A D | ccd.py | 29 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
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H A D | rccsd.py | 43 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
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H A D | gccsd_t.py | 30 def kernel(cc, eris, t1=None, t2=None, verbose=logger.INFO): argument 89 eris = mycc.ao2mo() variable 95 eris = mycc.ao2mo() variable
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H A D | rccsd_lambda.py | 36 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
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H A D | qcisd.py | 40 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
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H A D | uccsd.py | 41 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 …]
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H A D | uccsd_t_rdm.py | 23 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
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/cc/ |
H A D | kintermediates_uhf.py | 68 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 …]
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H A D | kintermediates.py | 63 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 …]
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H A D | kintermediates_rhf.py | 38 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 …]
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H A D | kccsd_uhf.py | 61 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
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/adc/ |
H A D | uadc_ao2mo.py | 45 eris = lambda: None function 120 eris = lambda:None function 333 eris = lambda:None function
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H A D | radc.py | 85 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 …]
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H A D | uadc.py | 85 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 …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/grad/ |
H A D | ccsd_t.py | 24 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
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H A D | uccsd_t.py | 24 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
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/pbc/mpicc/ |
H A D | mpi_kpoint_helper.py | 36 klist = pyscf.lib.cartesian_prod((temp,temp,temp)) 83 print("kvector list (in)") 105 ######################################################
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H A D | kintermediates_rhf.py | 181 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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