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Searched refs:nfuncmax (Results 1 – 25 of 149) sorted by relevance

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/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/mbpt/
H A Dcsgrad34qb.cc114 int nfuncmax = basis->max_nfunction_in_shell();; in run() local
148 gamma_iqrs = new double[ni*nbasis*nfuncmax*nfuncmax]; in run()
154 gamma_pqrs = new double[nfuncmax*nfuncmax*nfuncmax*nfuncmax]; in run()
185 bzerofast(gamma_iqrs,ni*nbasis*nfuncmax*nfuncmax); in run()
340 bzerofast(gamma_pqrs,nfuncmax*nfuncmax*nfuncmax*nfuncmax); in run()
H A Dcsgrads2pdm.cc145 int nfuncmax = basis->max_nfunction_in_shell(); in run() local
148 gammasym_pqrs = new double[nfuncmax*nfuncmax*nfuncmax*nfuncmax]; in run()
149 hf_gammasym_pqrs = new double[nfuncmax*nfuncmax*nfuncmax*nfuncmax]; in run()
H A Dcsgrade12.cc99 int nfuncmax = basis->max_nfunction_in_shell(); in run() local
113 iqjs_contrib = mem->malloc_local_double(nbasis*nfuncmax); in run()
114 iqjr_contrib = mem->malloc_local_double(nbasis*nfuncmax); in run()
118 integral_iqrs = new double[ni*nbasis*nfuncmax*nfuncmax]; in run()
166 bzerofast(integral_iqrs, ni*nbasis*nfuncmax*nfuncmax); in run()
293 bzerofast(iqjs_contrib, nbasis*nfuncmax); in run()
294 bzerofast(iqjr_contrib, nbasis*nfuncmax); in run()
H A Dhsosv1.cc50 int nfuncmax, int nbasis, int noso, in compute_v1_memory() argument
61 mem += nfuncmax*nfuncmax*nbasis*ni*sizeof(double); in compute_v1_memory()
62 mem += nfuncmax*nfuncmax*nbasis*ni*sizeof(double); in compute_v1_memory()
83 int nfuncmax = basis()->max_nfunction_in_shell(); in compute_hsos_v1() local
230 nfuncmax, nbasis, noso, in compute_hsos_v1()
254 nfuncmax, nbasis, noso, a_number, nshell, in compute_hsos_v1()
261 nfuncmax, nbasis, noso, a_number, nshell, in compute_hsos_v1()
375 trans_int1 = (double*) malloc(nfuncmax*nfuncmax*nbasis*ni*sizeof(double)); in compute_hsos_v1()
376 trans_int2 = (double*) malloc(nfuncmax*nfuncmax*nbasis*ni*sizeof(double)); in compute_hsos_v1()
440 bzerofast(trans_int1,nfuncmax*nfuncmax*nbasis*ni); in compute_hsos_v1()
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H A Dhsosv1e1.cc64 nfuncmax = basis->max_nfunction_in_shell(); in HSOSV1Erep1Qtr()
69 trans_int1 = new double[nfuncmax*nfuncmax*nbasis*ni]; in HSOSV1Erep1Qtr()
109 bzerofast(trans_int1,nfuncmax*nfuncmax*nbasis*ni); in run()
H A Dhsosv2.cc52 int nfuncmax = basis()->max_nfunction_in_shell(); in compute_hsos_v2() local
234 nfuncmax, nbf[me], nshell, in compute_hsos_v2()
255 nproc,nbasis,nshell,nfuncmax,ndocc,nsocc,nvir,nfzc,nfzv); in compute_hsos_v2()
268 nfuncmax, nbfmax, nshell, in compute_hsos_v2()
275 nfuncmax, nbfmax, nshell, in compute_hsos_v2()
373 trans_int1 = (double*) malloc(nfuncmax*nfuncmax*nbasis*ni*sizeof(double)); in compute_hsos_v2()
415 bzerofast(trans_int1,nfuncmax*nfuncmax*nbasis*ni); in compute_hsos_v2()
937 int nfuncmax, int nbfme, int nshell, in compute_v2_memory() argument
946 result += nfuncmax*nfuncmax*(distsize_t)nbasis*(distsize_t)ni*dsize; in compute_v2_memory()
H A Dmbpt.h92 int nfuncmax; variable
117 int nfuncmax, int nbfme, int nshell,
H A Dhsosv2lb.cc54 int nfuncmax = basis()->max_nfunction_in_shell(); in compute_hsos_v2_lb() local
322 B = sizeof(double)*(nfuncmax*nfuncmax*nbasis + nvir + nocc*nbf[me]*nvir in compute_hsos_v2_lb()
373 npass,rest,nbasis,nshell,nfuncmax,ndocc,nsocc,nvir,nfzc,nfzv); in compute_hsos_v2_lb()
461 trans_int1 = (double*) malloc(nfuncmax*nfuncmax*nbasis*ni*sizeof(double)); in compute_hsos_v2_lb()
502 bzerofast(trans_int1,nfuncmax*nfuncmax*nbasis*ni); in compute_hsos_v2_lb()
H A Dhsosv1e1.h60 int nfuncmax; variable
H A Dcsgrad.cc233 nfuncmax = basis()->max_nfunction_in_shell(); in compute_cs_grad()
307 mem_static += 2*nbasis*nfuncmax; // iqjs & iqjr in compute_cs_grad()
398 npass,rest,nbasis,nshell,nfuncmax) in compute_cs_grad()
2565 mem2 = sizeof(double)*((distsize_t)thr_->nthread()*ni*nbasis*nfuncmax*nfuncmax in compute_cs_dynamic_memory()
2567 + ni*nbasis + nbasis*nfuncmax in compute_cs_dynamic_memory()
2568 + 2*nfuncmax*nfuncmax*nfuncmax*nfuncmax); in compute_cs_dynamic_memory()
2569 mem3 = sizeof(double)*((distsize_t)ni*nbasis*nfuncmax*nfuncmax in compute_cs_dynamic_memory()
2571 + 2*(2 + nbasis*nfuncmax)); in compute_cs_dynamic_memory()
/dports/science/mpqc/mpqc-2.3.1/src/bin/mpqc/validate/ref/
H A Dinput_mp2r12aph2o.out142 npass rest nbasis nshell nfuncmax
176 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
H A Dmbpt_mp2r12_ne2.out137 npass rest nbasis nshell nfuncmax
171 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
H A Dmbpt_mp2r12_ne2_posix.out137 npass rest nbasis nshell nfuncmax
171 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
H A Dmbpt_mp2r12_ne2_tz.out139 npass rest nbasis nshell nfuncmax
173 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
H A Dmp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v.out146 npass rest nbasis nshell nfuncmax
180 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
H A Dinput_mp2r12ah2o.out142 npass rest nbasis nshell nfuncmax
176 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
H A Dmp2r12_mp2r12slasha10ccpvdzaugccpvdzc2v.out146 npass rest nbasis nshell nfuncmax
180 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
H A Dmp2r12_mp2r12slashaprime00ccpvdzaugccpvdzc2v.out146 npass rest nbasis nshell nfuncmax
180 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
H A Dmp2r12_mp2r12slashaprime10ccpvdzaugccpvdzc2v.out146 npass rest nbasis nshell nfuncmax
180 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
H A Dh2ofrq_mp200sto3gc2voptfrq.out62 npass rest nbasis nshell nfuncmax
218 npass rest nbasis nshell nfuncmax
354 npass rest nbasis nshell nfuncmax
490 npass rest nbasis nshell nfuncmax
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762 npass rest nbasis nshell nfuncmax
872 npass rest nbasis nshell nfuncmax
992 npass rest nbasis nshell nfuncmax
1110 npass rest nbasis nshell nfuncmax
1230 npass rest nbasis nshell nfuncmax
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H A Dh2ofrq_mp200sto3gc1optfrq.out62 npass rest nbasis nshell nfuncmax
218 npass rest nbasis nshell nfuncmax
354 npass rest nbasis nshell nfuncmax
490 npass rest nbasis nshell nfuncmax
626 npass rest nbasis nshell nfuncmax
762 npass rest nbasis nshell nfuncmax
872 npass rest nbasis nshell nfuncmax
997 npass rest nbasis nshell nfuncmax
1120 npass rest nbasis nshell nfuncmax
1245 npass rest nbasis nshell nfuncmax
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H A Dh2ofrq_mp200sto3gc1frq.out62 npass rest nbasis nshell nfuncmax
176 npass rest nbasis nshell nfuncmax
286 npass rest nbasis nshell nfuncmax
411 npass rest nbasis nshell nfuncmax
534 npass rest nbasis nshell nfuncmax
657 npass rest nbasis nshell nfuncmax
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H A Dh2ofrq_mp200sto3gc2vfrq.out62 npass rest nbasis nshell nfuncmax
176 npass rest nbasis nshell nfuncmax
286 npass rest nbasis nshell nfuncmax
406 npass rest nbasis nshell nfuncmax
526 npass rest nbasis nshell nfuncmax
644 npass rest nbasis nshell nfuncmax
763 npass rest nbasis nshell nfuncmax
H A Dh2o_mp200sto3gc1opt.out62 npass rest nbasis nshell nfuncmax
218 npass rest nbasis nshell nfuncmax
354 npass rest nbasis nshell nfuncmax
490 npass rest nbasis nshell nfuncmax
626 npass rest nbasis nshell nfuncmax
H A Dh2o_mp200sto3gc2vopt.out96 npass rest nbasis nshell nfuncmax
218 npass rest nbasis nshell nfuncmax
354 npass rest nbasis nshell nfuncmax
490 npass rest nbasis nshell nfuncmax
626 npass rest nbasis nshell nfuncmax

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