/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | m_dminim.F90 | 1002 call dgemm('N','T',N_occ,N_occ,h_dim,1.0_dp,hc,N_occ,g,N_occ,0.0_dp,Hd(ispin)%mtrx,N_occ) 1037 call dgemm('N','T',N_occ,N_occ,h_dim,1.0_dp,g,N_occ,g,N_occ,0.0_dp,Sdd,N_occ) 1117 call dgemm('N','T',N_occ,N_occ,h_dim,1.0_dp,d,N_occ,d,N_occ,0.0_dp,Sdd,N_occ) 2229 call dgemm('N','N',N_occ,h_dim,N_occ,-2.0_dp,S,N_occ,hc,N_occ,1.0_dp,grad,N_occ) 2230 call dgemm('N','N',N_occ,h_dim,N_occ,-2.0_dp,H,N_occ,sc,N_occ,1.0_dp,grad,N_occ) 2267 call dgemm('N','T',N_occ,N_occ,h_dim,1.0_dp,Apc,N_occ,c, N_occ,0.0_dp,A, N_occ) 2359 call dgemm('N','T',N_occ,N_occ,h_dim,1.0_dp,Asc,N_occ,c,N_occ,0.0_dp,A,N_occ) 2401 call dgemm('N','N',N_occ,h_dim,N_occ,1.0_dp,A,N_occ,c2,N_occ,0.0_dp,cA,N_occ) 2403 call dgemm('N','N',N_occ,h_dim,N_occ,1.0_dp,A,N_occ,c1,N_occ,0.0_dp,cA,N_occ) 2492 call dgemm('N','N',N_occ,h_dim,N_occ,1.0_dp,A,N_occ,c2,N_occ,0.0_dp,cA,N_occ) [all …]
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H A D | m_zminim.F90 | 1085 call zgemm('N','C',N_occ,N_occ,h_dim,cmplx_1,hc,N_occ,g,N_occ,cmplx_0,Hd(ik,ispin)%mtrx,N_occ) 1120 call zgemm('N','C',N_occ,N_occ,h_dim,cmplx_1,g,N_occ,g,N_occ,cmplx_0,Sdd,N_occ) 1203 call zgemm('N','C',N_occ,N_occ,h_dim,cmplx_1,d,N_occ,d,N_occ,cmplx_0,Sdd,N_occ) 2397 call zgemm('N','N',N_occ,h_dim,N_occ,-cmplx_2,S,N_occ,hc,N_occ,cmplx_1,grad,N_occ) 2398 call zgemm('N','N',N_occ,h_dim,N_occ,-cmplx_2,H,N_occ,sc,N_occ,cmplx_1,grad,N_occ) 2435 call zgemm('N','C',N_occ,N_occ,h_dim,cmplx_1,Apc,N_occ,c, N_occ,cmplx_0,A, N_occ) 2527 call zgemm('N','C',N_occ,N_occ,h_dim,cmplx_1,Asc,N_occ,c,N_occ,cmplx_0,A,N_occ) 2569 call zgemm('N','N',N_occ,h_dim,N_occ,cmplx_1,A,N_occ,c2,N_occ,cmplx_0,cA,N_occ) 2571 call zgemm('N','N',N_occ,h_dim,N_occ,cmplx_1,A,N_occ,c1,N_occ,cmplx_0,cA,N_occ) 2660 call zgemm('N','N',N_occ,h_dim,N_occ,cmplx_1,A,N_occ,c2,N_occ,cmplx_0,cA,N_occ) [all …]
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/dports/science/ergo/ergo-3.8/source/test/recursive_expansion_tests/ |
H A D | recexp_eigenv_test.cc | 96 int N_occ; in test1() local 135 N_occ = 250; in test1() 279 N_occ); in test1() 349 if (i == N_occ) in test1() 378 int N_occ; in test2() local 385 N_occ = 250; in test2() 525 N_occ); in test2() 571 int N_occ; in test3() local 578 N_occ = 250; in test3() 763 int N_occ; in test4() local [all …]
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H A D | recexp_diag_test.cc | 106 int N_occ; in main() local 125 N_occ = atoi(argv[2]); in main() 138 N_occ = 5; in main() 154 for(int i = 1; i < N_occ; ++i) in main() 157 for(int i = 0; i < N-N_occ; ++i) in main() 158 eigvalList[N_occ+i] = (double)i/(N-N_occ-1)*(1-(gap_around+gap/2)) + gap_around+gap/2; in main() 164 for(int i = 1; i < N_occ; ++i) in main() 168 eigvalList[N_occ] = gap_around+gap/2; in main() 169 for(int i = 1; i < N-N_occ-1; ++i) in main() 268 N_occ); in main() [all …]
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H A D | recexp_sprandsym.cc | 123 int N_occ = 50; in main() local 142 N_occ = atoi(argv[2]); in main() 189 for(int i = 1; i < N_occ; ++i) in main() 193 … eigvalList[N_occ+i] = (real)i/(N-N_occ-1)*(1-(gap_around+gap/2)) + gap_around+gap/2; in main() 200 for(int i = 1; i < N_occ; ++i) in main() 220 gap = eigvalList[N_occ] - eigvalList[N_occ-1]; in main() 221 gap_around = (eigvalList[N_occ] + eigvalList[N_occ-1])/2; in main() 265 ergo_real homo = eigvalList[N_occ-1]; in main() 266 ergo_real lumo = eigvalList[N_occ ]; in main() 331 N_occ); in main() [all …]
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H A D | recexp_randsym_test.cc | 111 int N_occ; in main() local 123 N_occ = atoi(argv[2]); in main() 130 N_occ = 51; in main() 147 printf("N_occ = %4d\n", N_occ ); in main() 151 ergo_real homo = eigvalList[N_occ-1]; in main() 152 ergo_real lumo = eigvalList[N_occ ]; in main() 214 N_occ); in main() 227 if(template_blas_fabs(traceX - N_occ) > TOL_TRACE_ERROR_DEFAULT) in main() 268 N_occ); in main() 280 if(template_blas_fabs(traceX - N_occ) > TOL_TRACE_ERROR_DEFAULT) in main()
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H A D | recexp_many_tests.cc | 121 int N_occ; member 247 DATA.N_occ); in main() 381 printf("N_occ = %d\n", DATA.N_occ); in prepare_data_for_recexp() 438 DATA.N_occ = 50; in set_test_1_data() 465 DATA.N_occ = 50; in set_test_2_data() 492 DATA.N_occ = 1; in set_test_3_data() 520 DATA.N_occ = 5; in set_test_4_data() 548 DATA.N_occ = 5; in set_test_5_data() 575 DATA.N_occ = 5; in set_test_6_data() 603 DATA.N_occ = 5; in set_test_7_data() [all …]
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H A D | recexp_test.cc | 115 int N_occ = N/2; in main() local 144 N_occ = atoi(argv[1]); in main() 150 N_occ = atoi(argv[1]); in main() 157 N_occ = atoi(argv[1]); in main() 207 ergo_real homo = eigvalList[N_occ-1]; in main() 208 ergo_real lumo = eigvalList[N_occ ]; in main() 224 printf("N_occ = %d\n", N_occ); in main() 282 N_occ); in main() 298 if (template_blas_fabs(traceX - N_occ) > TOL_TRACE_ERROR_DEFAULT) in main()
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/dports/science/py-gpaw/gpaw-21.6.0/gpaw/response/ |
H A D | gw_bands.py | 201 N_occ = (eGW_kn[0] < ef).sum() 202 print(N_occ, bandrange[0]) 206 print('The number of Occupied bands is:', N_occ + 2 * bandrange[0]) 208 print('The number of Occupied bands is:', N_occ + bandrange[0]) 209 gap = (eGW_kn[:, N_occ].min() - eGW_kn[:, N_occ - 1].max()) 212 vbm = eGW_kn[:, N_occ - 1].max() - evac 213 cbm = eGW_kn[:, N_occ].min() - evac
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