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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/adc/
H A Ddfadc.py24 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 …]
/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/src/properties/
H A DProperties_block.h50 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);
H A DProperties_average.cpp50 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 …]
H A DProperties_block.cpp79 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()
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/dports/science/py-pyscf/pyscf-2.0.1/pyscf/lib/agf2/
H A Duagf2.c161 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 …]
H A Dragf2.c279 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 …]
/dports/science/siesta/siesta-4.1.5/Src/
H A Diocg.f8 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/
H A Ddfuagf2.py68 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 …]
H A D_agf2.py151 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),
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H A Ddfragf2.py66 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 …]
H A Daux.py297 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:
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/dports/math/eclib/eclib-20210318/libsrc/eclib/
H A Doptions.h52 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()
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/cc/
H A Ddfccsd.py62 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 …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Doptbas_opt_utils.F50 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)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Doptbas_opt_utils.F50 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)
/dports/science/py-pyscf/pyscf-2.0.1/examples/df/
H A D10-access_df_integrals.py31 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)
/dports/science/py-pyscf/pyscf-2.0.1/pyscf/agf2/test/
H A Dtest_c_agf2.py31 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
/dports/net/openldap25-server/openldap-2.5.9/servers/slapd/
H A Dcr.c178 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()
/dports/net/openldap24-client/openldap-2.4.59/servers/slapd/
H A Dcr.c178 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()
/dports/net/openldap24-server/openldap-2.4.59/servers/slapd/
H A Dcr.c178 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()
/dports/net/openldap25-client/openldap-2.5.9/servers/slapd/
H A Dcr.c178 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()
/dports/net/openldap26-server/openldap-2.6.0/servers/slapd/
H A Dcr.c178 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()
/dports/net/openldap26-client/openldap-2.6.0/servers/slapd/
H A Dcr.c178 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()
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/tools/
H A Dkpoints.f90208 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
/dports/science/bagel/bagel-1.2.2/src/df/
H A Ddfinttask_old.h50 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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