/dports/science/py-pyscf/pyscf-2.0.1/pyscf/adc/ |
H A D | dfadc.py | 24 naux = myadc.with_df.get_naoaux() 26 Lvv = Lvv.reshape(naux,nvir*nvir) 27 Lov = Lov.reshape(naux,nocc,nvir) 46 naux = myadc.with_df.get_naoaux() 49 Lov = Lov.reshape(naux,nocc,nvir_1) 68 naux = myadc.with_df.get_naoaux() 70 Lvv = Lvv.reshape(naux,nvir,nvir) 77 Lvv = Lvv.reshape(naux,nvir*nvir) 88 naux = myadc.with_df.get_naoaux() 97 Lvv = Lvv.reshape(naux,nvir*nvir) [all …]
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/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/properties/ |
H A D | Properties_block.h | 50 void setSize(int nwf, int naux, int n_aux_cvg=1) { 58 aux_energy.Resize(naux, n_aux_cvg); 59 aux_weight.Resize(naux, n_aux_cvg); 60 aux_energyvar.Resize(naux, n_aux_cvg); 61 aux_weightvar.Resize(naux, n_aux_cvg); 62 aux_diff.Resize(naux, n_aux_cvg); 63 aux_diffvar.Resize(naux, n_aux_cvg); 65 aux_size.Resize(naux);
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H A D | Properties_average.cpp | 50 aux_energy.Resize(naux, n_cvg); in setSize() 54 aux_diff.Resize(naux, n_cvg); in setSize() 55 aux_differr.Resize(naux, n_cvg); in setSize() 74 setSize(nwf, naux, n_cvg); in blockReduce() 84 aux_size.Resize(naux); in blockReduce() 244 setSize(nwf, naux, n_cvg); in averageReduce() 255 aux_size.Resize(naux); in averageReduce() 406 if(naux > 0) in showSummary() 410 for(int i=0; i< naux; i++) { in showSummary() 538 if(naux%2!=0) in twoPointForces() [all …]
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H A D | Properties_block.cpp | 79 int naux=aux_energy.GetDim(0); in storeToLog() local 108 for(int i=0; i< naux; i++) { in storeToLog() 144 int nwf, naux; in restoreFromLog() local 158 naux=auxtext.size(); in restoreFromLog() 160 if(naux > 0) { in restoreFromLog() 164 setSize(nwf, naux, n_cvg); in restoreFromLog() 215 for(int i=0; i< naux; i++) { in restoreFromLog() 272 if(naux > 0) { in printBlockSummary() 281 for(int i=0; i< naux; i++) { in printBlockSummary() 312 setSize(nwf, naux, n_cvg); in reduceBlocks() [all …]
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/agf2/ |
H A D | uagf2.c | 161 int naux, in AGF2udf_vv_vev_islice() argument 178 double *qa = calloc(naux*nva, sizeof(double)); in AGF2udf_vv_vev_islice() 179 double *qx = calloc(naux*nmo, sizeof(double)); in AGF2udf_vv_vev_islice() 195 AGF2slice_01i(qxi, naux, nmo, noa, i, qx); in AGF2udf_vv_vev_islice() 198 AGF2slice_0i2(qja, naux, noa, nva, i, qa); in AGF2udf_vv_vev_islice() 276 int naux, in AGF2udf_vv_vev_islice_lowmem() argument 290 double *qx_i = calloc(naux*nmo, sizeof(double)); in AGF2udf_vv_vev_islice_lowmem() 291 double *qx_j = calloc(naux*nmo, sizeof(double)); in AGF2udf_vv_vev_islice_lowmem() 292 double *qa_i = calloc(naux*nva, sizeof(double)); in AGF2udf_vv_vev_islice_lowmem() 293 double *qa_j = calloc(naux*nva, sizeof(double)); in AGF2udf_vv_vev_islice_lowmem() [all …]
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H A D | ragf2.c | 279 int naux, in AGF2df_vv_vev_islice() argument 297 double *qa = calloc(naux*nvir, sizeof(double)); in AGF2df_vv_vev_islice() 298 double *qx = calloc(naux*nmo, sizeof(double)); in AGF2df_vv_vev_islice() 311 AGF2slice_01i(qxi, naux, nmo, nocc, i, qx); in AGF2df_vv_vev_islice() 314 AGF2slice_0i2(qja, naux, nocc, nvir, i, qa); in AGF2df_vv_vev_islice() 370 int naux, in AGF2df_vv_vev_islice_lowmem() argument 439 double *qx_i = calloc(naux*nmo, sizeof(double)); in AGF2df_vv_vev_islice_lowmem() 440 double *qx_j = calloc(naux*nmo, sizeof(double)); in AGF2df_vv_vev_islice_lowmem() 441 double *qa_i = calloc(naux*nvir, sizeof(double)); in AGF2df_vv_vev_islice_lowmem() 442 double *qa_j = calloc(naux*nvir, sizeof(double)); in AGF2df_vv_vev_islice_lowmem() [all …]
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/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | iocg.f | 8 subroutine iocg( task, naux, cgaux, cgcntr, relaxd, found ) argument 32 integer naux 33 real(dp) cgaux(naux), cgcntr(0:20) 62 call chkdim( 'iocg', 'cgaux', naux, nauxr, 1 ) 64 read(unit1) (cgaux(i), i = 1, naux) 82 write(unit1) naux, relaxd 84 write(unit1) (cgaux(i), i = 1, naux)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/ |
H A D | dfuagf2.py | 68 nocca, nvira = gf_occ[0].naux, gf_vir[0].naux 69 noccb, nvirb = gf_occ[1].naux, gf_vir[1].naux 70 naux = agf2.with_df.get_naoaux() 271 naux = with_df.get_naoaux() 318 naux = with_df.get_naoaux() 328 qxi_a = np.zeros((naux, nxi_a)) 329 qxi_b = np.zeros((naux, nxi_b)) 330 qja_a = np.zeros((naux, nja_a)) 331 qja_b = np.zeros((naux, nja_b)) 352 qxi_a = qxi_a.reshape(naux, -1) [all …]
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H A D | _agf2.py | 151 naux = qxi.shape[0] 154 nmo = qxi.size // (naux*nocc) 180 ctypes.c_int(naux), 202 naux = qxi.shape[0] 231 ctypes.c_int(naux), 251 naux = qxi.shape[0] 403 naux = qxi[0].shape[0] 443 ctypes.c_int(naux), 465 naux = qxi[0].shape[0] 506 ctypes.c_int(naux), [all …]
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H A D | dfragf2.py | 66 nocc, nvir = gf_occ.naux, gf_vir.naux 67 naux = agf2.with_df.get_naoaux() 94 coupling = np.zeros((nmo, se.naux)) 125 naux = agf2.with_df.get_naoaux() 333 naux = with_df.get_naoaux() 335 qxy = np.zeros((naux, npair)) 368 naux = with_df.get_naoaux() 375 qxi = np.zeros((naux, nxi)) 376 qja = np.zeros((naux, nja)) 387 qxi = qxi.reshape(naux, -1) [all …]
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H A D | aux.py | 297 def naux(self): member in AuxiliarySpace 454 naux = sum([auxspc.naux for auxspc in auxspcs]) 457 energy = np.zeros((naux,)) 510 dim = auxspc.nphys + auxspc.naux 562 q = np.zeros((bandwidth, naux)) 564 r = np.zeros((naux)) 604 if se_occ.nphys > se_occ.naux: 621 if se.naux == 0: 630 if se_occ.naux > 0: 635 if se_vir.naux > 0: [all …]
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/dports/math/eclib/eclib-20210318/libsrc/eclib/ |
H A D | options.h | 52 long naux; // number of primes used in syzygy sieve variable 69 naux(DEFAULT_NAUX), in mrank_options() 81 :quiet(q), verbose(v), precision(p), hlimq(hq), naux(nx), hlimc(hc), in mrank_options() 97 case 'x': naux = atoi (getopt.optarg); break; in set() 114 if(naux<1) naux=1; // syzygy sieving MUST have p=3 in it. in set() 170 cerr << "Number of auxiliary primes for syzygy sieving: "<<naux<<"\n"; in show() 189 long get_naux() {return naux;} in get_naux() 202 void set_naux(long n) {if(n>0) naux=n; else naux=1;} in set_naux()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/ |
H A D | dfccsd.py | 62 naux = vvL.shape[-1] 89 vvblk = (max_memory*1e6/8 - dmax**2*(nvirb**2*1.5+naux))/naux 90 vvblk = int(min((nvira+3)//4, max(ccsd.BLKMIN, vvblk/naux))) 100 ijL = vvL0[tril2sq[i0:i1,j0:j1] - off0].reshape(-1,naux) 130 naux = eris.naux = with_df.get_naoaux() 142 Loo = numpy.empty((naux,nocc,nocc)) 143 Lov = numpy.empty((naux,nocc,nvir)) 157 Loo = Loo.reshape(naux,nocc**2) 159 Lov = Lov.reshape(naux,nocc*nvir) 176 Lov = Lov.reshape(naux,nocc,nvir) [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | optbas_opt_utils.F | 50 INTEGER :: ispin, naux, nmo, norb local 60 CALL cp_fm_get_info(Q, nrow_global=naux, ncol_global=norb) 61 CALL cp_gemm('N', 'N', naux, norb, norb, 1.0_dp, Q, S_inv_orb, 0.0_dp, QS_inv) 68 CALL cp_gemm('N', 'N', naux, norb, norb, 1.0_dp, QS_inv, work, 0.0_dp, tmp) 69 CALL cp_gemm('N', 'T', naux, naux, norb, 1.0_dp, tmp, QS_inv, 0.0_dp, tmp1) 70 CALL cp_gemm('N', 'T', naux, naux, nmo, 1.0_dp, mo_coeff, mo_coeff, 0.0_dp, tmp2)
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | optbas_opt_utils.F | 50 INTEGER :: ispin, naux, nmo, norb local 60 CALL cp_fm_get_info(Q, nrow_global=naux, ncol_global=norb) 61 CALL cp_gemm('N', 'N', naux, norb, norb, 1.0_dp, Q, S_inv_orb, 0.0_dp, QS_inv) 68 CALL cp_gemm('N', 'N', naux, norb, norb, 1.0_dp, QS_inv, work, 0.0_dp, tmp) 69 CALL cp_gemm('N', 'T', naux, naux, norb, 1.0_dp, tmp, QS_inv, 0.0_dp, tmp1) 70 CALL cp_gemm('N', 'T', naux, naux, nmo, 1.0_dp, mo_coeff, mo_coeff, 0.0_dp, tmp2)
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/dports/science/py-pyscf/pyscf-2.0.1/examples/df/ |
H A D | 10-access_df_integrals.py | 31 naux = auxmol.nao variable 34 df_coef = scipy.linalg.solve(ints_2c2e, ints_3c2e.reshape(nao*nao, naux).T) 35 df_coef = df_coef.reshape(naux, nao, nao) 46 df_coef = scipy.linalg.solve(ints_2c1e, ints_3c1e.reshape(nao*nao, naux).T) 47 df_coef = df_coef.reshape(naux, nao, nao)
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/test/ |
H A D | test_c_agf2.py | 31 self.naux = 400 36 del self.nmo, self.nocc, self.nvir, self.naux 49 qxi = np.random.random((self.naux, self.nmo*self.nocc)) / self.naux 50 qja = np.random.random((self.naux, self.nocc*self.nvir)) / self.naux 70 qxi = np.random.random((2, self.naux, self.nmo*self.nocc)) / self.naux 71 qja = np.random.random((2, self.naux, self.nocc*self.nvir)) / self.naux
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/dports/net/openldap25-server/openldap-2.5.9/servers/slapd/ |
H A D | cr.c | 178 int naux; in cr_add_auxiliaries() local 182 for( naux=0; scr->scr_oc_oids_aux[naux]; naux++ ) { in cr_add_auxiliaries() 186 scr->scr_auxiliaries = ch_calloc( naux+1, sizeof(ObjectClass *)); in cr_add_auxiliaries() 188 for( naux=0; scr->scr_oc_oids_aux[naux]; naux++ ) { in cr_add_auxiliaries() 189 ObjectClass *soc = scr->scr_auxiliaries[naux] in cr_add_auxiliaries() 190 = oc_find(scr->scr_oc_oids_aux[naux]); in cr_add_auxiliaries() 192 *err = scr->scr_oc_oids_aux[naux]; in cr_add_auxiliaries() 203 *err = scr->scr_oc_oids_aux[naux]; in cr_add_auxiliaries() 208 scr->scr_auxiliaries[naux] = NULL; in cr_add_auxiliaries()
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/dports/net/openldap24-client/openldap-2.4.59/servers/slapd/ |
H A D | cr.c | 178 int naux; in cr_add_auxiliaries() local 182 for( naux=0; scr->scr_oc_oids_aux[naux]; naux++ ) { in cr_add_auxiliaries() 186 scr->scr_auxiliaries = ch_calloc( naux+1, sizeof(ObjectClass *)); in cr_add_auxiliaries() 188 for( naux=0; scr->scr_oc_oids_aux[naux]; naux++ ) { in cr_add_auxiliaries() 189 ObjectClass *soc = scr->scr_auxiliaries[naux] in cr_add_auxiliaries() 190 = oc_find(scr->scr_oc_oids_aux[naux]); in cr_add_auxiliaries() 192 *err = scr->scr_oc_oids_aux[naux]; in cr_add_auxiliaries() 203 *err = scr->scr_oc_oids_aux[naux]; in cr_add_auxiliaries() 208 scr->scr_auxiliaries[naux] = NULL; in cr_add_auxiliaries()
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/dports/net/openldap24-server/openldap-2.4.59/servers/slapd/ |
H A D | cr.c | 178 int naux; in cr_add_auxiliaries() local 182 for( naux=0; scr->scr_oc_oids_aux[naux]; naux++ ) { in cr_add_auxiliaries() 186 scr->scr_auxiliaries = ch_calloc( naux+1, sizeof(ObjectClass *)); in cr_add_auxiliaries() 188 for( naux=0; scr->scr_oc_oids_aux[naux]; naux++ ) { in cr_add_auxiliaries() 189 ObjectClass *soc = scr->scr_auxiliaries[naux] in cr_add_auxiliaries() 190 = oc_find(scr->scr_oc_oids_aux[naux]); in cr_add_auxiliaries() 192 *err = scr->scr_oc_oids_aux[naux]; in cr_add_auxiliaries() 203 *err = scr->scr_oc_oids_aux[naux]; in cr_add_auxiliaries() 208 scr->scr_auxiliaries[naux] = NULL; in cr_add_auxiliaries()
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/dports/net/openldap25-client/openldap-2.5.9/servers/slapd/ |
H A D | cr.c | 178 int naux; in cr_add_auxiliaries() local 182 for( naux=0; scr->scr_oc_oids_aux[naux]; naux++ ) { in cr_add_auxiliaries() 186 scr->scr_auxiliaries = ch_calloc( naux+1, sizeof(ObjectClass *)); in cr_add_auxiliaries() 188 for( naux=0; scr->scr_oc_oids_aux[naux]; naux++ ) { in cr_add_auxiliaries() 189 ObjectClass *soc = scr->scr_auxiliaries[naux] in cr_add_auxiliaries() 190 = oc_find(scr->scr_oc_oids_aux[naux]); in cr_add_auxiliaries() 192 *err = scr->scr_oc_oids_aux[naux]; in cr_add_auxiliaries() 203 *err = scr->scr_oc_oids_aux[naux]; in cr_add_auxiliaries() 208 scr->scr_auxiliaries[naux] = NULL; in cr_add_auxiliaries()
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/dports/net/openldap26-server/openldap-2.6.0/servers/slapd/ |
H A D | cr.c | 178 int naux; in cr_add_auxiliaries() local 182 for( naux=0; scr->scr_oc_oids_aux[naux]; naux++ ) { in cr_add_auxiliaries() 186 scr->scr_auxiliaries = ch_calloc( naux+1, sizeof(ObjectClass *)); in cr_add_auxiliaries() 188 for( naux=0; scr->scr_oc_oids_aux[naux]; naux++ ) { in cr_add_auxiliaries() 189 ObjectClass *soc = scr->scr_auxiliaries[naux] in cr_add_auxiliaries() 190 = oc_find(scr->scr_oc_oids_aux[naux]); in cr_add_auxiliaries() 192 *err = scr->scr_oc_oids_aux[naux]; in cr_add_auxiliaries() 203 *err = scr->scr_oc_oids_aux[naux]; in cr_add_auxiliaries() 208 scr->scr_auxiliaries[naux] = NULL; in cr_add_auxiliaries()
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/dports/net/openldap26-client/openldap-2.6.0/servers/slapd/ |
H A D | cr.c | 178 int naux; in cr_add_auxiliaries() local 182 for( naux=0; scr->scr_oc_oids_aux[naux]; naux++ ) { in cr_add_auxiliaries() 186 scr->scr_auxiliaries = ch_calloc( naux+1, sizeof(ObjectClass *)); in cr_add_auxiliaries() 188 for( naux=0; scr->scr_oc_oids_aux[naux]; naux++ ) { in cr_add_auxiliaries() 189 ObjectClass *soc = scr->scr_auxiliaries[naux] in cr_add_auxiliaries() 190 = oc_find(scr->scr_oc_oids_aux[naux]); in cr_add_auxiliaries() 192 *err = scr->scr_oc_oids_aux[naux]; in cr_add_auxiliaries() 203 *err = scr->scr_oc_oids_aux[naux]; in cr_add_auxiliaries() 208 scr->scr_auxiliaries[naux] = NULL; in cr_add_auxiliaries()
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/tools/ |
H A D | kpoints.f90 | 208 integer :: irot, j, naux, np local 231 naux =np 232 do while(kw(naux).eq.0) 233 naux=ieq(naux) 235 ieq(n)=naux 236 kw(naux)=kw(naux)+1
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/dports/science/bagel/bagel-1.2.2/src/df/ |
H A D | dfinttask_old.h | 50 const size_t naux = df_->naux(); in compute() local 56 data[j1+j0*naux] = data[j0+j1*naux] = *ppt; in compute()
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