/dports/science/mpqc/mpqc-2.3.1/src/lib/chemistry/qc/mbpt/ |
H A D | csgrad34qb.cc | 114 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()
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H A D | csgrads2pdm.cc | 145 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()
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H A D | csgrade12.cc | 99 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()
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H A D | hsosv1.cc | 50 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() [all …]
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H A D | hsosv1e1.cc | 64 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()
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H A D | hsosv2.cc | 52 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()
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H A D | mbpt.h | 92 int nfuncmax; variable 117 int nfuncmax, int nbfme, int nshell,
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H A D | hsosv2lb.cc | 54 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()
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H A D | hsosv1e1.h | 60 int nfuncmax; variable
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H A D | csgrad.cc | 233 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()
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/dports/science/mpqc/mpqc-2.3.1/src/bin/mpqc/validate/ref/ |
H A D | input_mp2r12aph2o.out | 142 npass rest nbasis nshell nfuncmax 176 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
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H A D | mbpt_mp2r12_ne2.out | 137 npass rest nbasis nshell nfuncmax 171 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
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H A D | mbpt_mp2r12_ne2_posix.out | 137 npass rest nbasis nshell nfuncmax 171 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
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H A D | mbpt_mp2r12_ne2_tz.out | 139 npass rest nbasis nshell nfuncmax 173 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
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H A D | mp2r12_mp2r12slasha00ccpvdzaugccpvdzc2v.out | 146 npass rest nbasis nshell nfuncmax 180 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
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H A D | input_mp2r12ah2o.out | 142 npass rest nbasis nshell nfuncmax 176 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
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H A D | mp2r12_mp2r12slasha10ccpvdzaugccpvdzc2v.out | 146 npass rest nbasis nshell nfuncmax 180 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
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H A D | mp2r12_mp2r12slashaprime00ccpvdzaugccpvdzc2v.out | 146 npass rest nbasis nshell nfuncmax 180 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
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H A D | mp2r12_mp2r12slashaprime10ccpvdzaugccpvdzc2v.out | 146 npass rest nbasis nshell nfuncmax 180 npass rest nbasis nshell nfuncmax nbasis(ABS) nshell(ABS) nfuncmax(ABS)
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H A D | h2ofrq_mp200sto3gc2voptfrq.out | 62 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 992 npass rest nbasis nshell nfuncmax 1110 npass rest nbasis nshell nfuncmax 1230 npass rest nbasis nshell nfuncmax [all …]
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H A D | h2ofrq_mp200sto3gc1optfrq.out | 62 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 [all …]
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H A D | h2ofrq_mp200sto3gc1frq.out | 62 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 782 npass rest nbasis nshell nfuncmax 905 npass rest nbasis nshell nfuncmax
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H A D | h2ofrq_mp200sto3gc2vfrq.out | 62 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
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H A D | h2o_mp200sto3gc1opt.out | 62 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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H A D | h2o_mp200sto3gc2vopt.out | 96 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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