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Searched refs:N_occ (Results 1 – 9 of 9) sorted by relevance

/dports/science/siesta/siesta-4.1.5/Src/
H A Dm_dminim.F901002 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)
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H A Dm_zminim.F901085 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)
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/dports/science/ergo/ergo-3.8/source/test/recursive_expansion_tests/
H A Drecexp_eigenv_test.cc96 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
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H A Drecexp_diag_test.cc106 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()
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H A Drecexp_sprandsym.cc123 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()
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H A Drecexp_randsym_test.cc111 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()
H A Drecexp_many_tests.cc121 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()
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H A Drecexp_test.cc115 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()
/dports/science/py-gpaw/gpaw-21.6.0/gpaw/response/
H A Dgw_bands.py201 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