/dports/science/openmx/openmx3.8/source/ |
H A D | Band_DFT_Dosout.c | 352 snum_i = knum_i; in Band_DFT_DosoutGauss_Col() 358 for (i=0; i<knum_i; i++){ in Band_DFT_DosoutGauss_Col() 1219 ii = i%knum_i; in Band_DFT_DosoutGauss_Col() 1692 snum_i = knum_i; in Band_DFT_DosoutGauss_NonCol() 1696 for (i=0; i<knum_i; i++){ in Band_DFT_DosoutGauss_NonCol() 2583 for (i=0; i<=knum_i; i++){ in Band_DFT_DosoutGauss_NonCol() 2584 ii = i%knum_i; in Band_DFT_DosoutGauss_NonCol() 3000 snum_i = knum_i; in Band_DFT_Dosout_Col() 3005 for (i=0; i<knum_i; i++){ in Band_DFT_Dosout_Col() 4468 snum_i = knum_i; in Band_DFT_Dosout_NonCol() [all …]
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H A D | jx.c | 96 static int knum_i,knum_j,knum_k; in main() local 198 knum_i=Nk[1]; in main() 256 for (i=0;i<knum_i; i++) { in main() 269 snum_i = (double)knum_i; in main() 273 for (i=0; i<=(knum_i-1); i++){ in main() 274 if (knum_i==1) k1 = 0.0; in main() 312 for (i=0;i<=knum_i-1;i++) { in main() 319 for (i=0;i<=knum_i-1;i++) { in main() 347 for (i=0; i<=(knum_i-1); i++){ in main() 595 for (i=0; i<=(knum_i-1); i++){ in main() [all …]
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H A D | DosMain.c | 38 int knum_i,int knum_j, int knum_k, 59 int knum_i,int knum_j, int knum_k, 67 int knum_i, int knum_j, int knum_k, 82 int knum_i,int knum_j, int knum_k, 361 int knum_i,int knum_j, int knum_k, in Dos_Histgram() argument 410 for (i=0; i<=(knum_i-1); i++){ in Dos_Histgram() 461 int knum_i,int knum_j, int knum_k, in Dos_Gaussian() argument 530 for (i=0; i<=(knum_i-1); i++){ in Dos_Gaussian() 1035 for (i=0; i<=(knum_i-1); i++){ in Dos_Tetrahedron() 1232 for (i=0; i<=(knum_i-1); i++){ in Spectra_Gaussian() [all …]
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H A D | Generating_MP_Special_Kpt.c | 88 int knum_i, int knum_j, int knum_k in Generating_MP_Special_Kpt() argument 297 knum_i,knum_j,knum_k, in Generating_MP_Special_Kpt() 1110 tmpWeight=(int*)malloc(sizeof(int)*(8*knum_i*knum_j*knum_k)); in MP_Special_Kpt() 1112 for(i=0;i<(8*knum_i*knum_j*knum_k);i++){ in MP_Special_Kpt() 1158 klatt[i][0]=rlatt[i][0]/knum_i; in MP_Special_Kpt() 1205 rlatt[i][0]=rlatt[i][0]/knum_i; in MP_Special_Kpt() 1222 shift[0]=shift[0]+0.5*fmod((double)(knum_i+1),2.0); in MP_Special_Kpt() 4116 for(i=0;i<(8*knum_i*knum_j*knum_k);i++){ in Generate_MP_Special_Kpt() 4124 for(s=0;s<knum_i;s++){ in Generate_MP_Special_Kpt() 4126 ktmp[0][0]=((double)s+shift[0])/(double)knum_i; in Generate_MP_Special_Kpt() [all …]
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H A D | Band_DFT_Col.c | 33 int knum_i, int knum_j, int knum_k, in Band_DFT_Col() argument 282 for (i=0;i<=knum_i-1;i++) { in Band_DFT_Col() 290 for (i=0;i<=knum_i-1;i++) { in Band_DFT_Col() 294 k_inversion(i,j,k,knum_i,knum_j,knum_k,&ii,&ij,&ik); in Band_DFT_Col() 313 for (i=0; i<=(knum_i-1); i++){ in Band_DFT_Col() 326 for (i=0; i<knum_i; i++){ in Band_DFT_Col() 328 if (knum_i==1) k1 = 0.0; in Band_DFT_Col() 329 else k1 = -0.5 + (2.0*(double)i+1.0)/(2.0*(double)knum_i) + Shift_K_Point; in Band_DFT_Col() 357 for (i=0;i<=knum_i-1;i++){ in Band_DFT_Col() 358 if (knum_i==1) k1 = 0.0; in Band_DFT_Col() [all …]
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H A D | Band_DFT_Col_ScaLAPACK.c | 34 int knum_i, int knum_j, int knum_k, in Band_DFT_Col_ScaLAPACK() argument 87 int knum_i, int knum_j, int knum_k, in Band_DFT_Col_ScaLAPACK() argument 355 for (i=0;i<=knum_i-1;i++) { in Band_DFT_Col_ScaLAPACK() 363 for (i=0;i<=knum_i-1;i++) { in Band_DFT_Col_ScaLAPACK() 367 k_inversion(i,j,k,knum_i,knum_j,knum_k,&ii,&ij,&ik); in Band_DFT_Col_ScaLAPACK() 386 for (i=0; i<=(knum_i-1); i++){ in Band_DFT_Col_ScaLAPACK() 399 for (i=0; i<knum_i; i++){ in Band_DFT_Col_ScaLAPACK() 401 if (knum_i==1) k1 = 0.0; in Band_DFT_Col_ScaLAPACK() 430 for (i=0;i<=knum_i-1;i++){ in Band_DFT_Col_ScaLAPACK() 431 if (knum_i==1) k1 = 0.0; in Band_DFT_Col_ScaLAPACK() [all …]
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H A D | Band_DFT_NonCol.c | 249 k_op=(int***)malloc(sizeof(int**)*knum_i); in Band_DFT_NonCol() 250 for (i=0;i<knum_i; i++) { in Band_DFT_NonCol() 288 sizeof(int)*knum_i*knum_j*knum_k,NULL); in Band_DFT_NonCol() 300 snum_i = (double)knum_i; in Band_DFT_NonCol() 304 for (i=0; i<knum_i; i++){ in Band_DFT_NonCol() 305 if (knum_i==1){ in Band_DFT_NonCol() 355 for (i=0; i<knum_i; i++) { in Band_DFT_NonCol() 363 for (i=0;i<=knum_i-1;i++) { in Band_DFT_NonCol() 397 for (i=0; i<knum_i; i++){ in Band_DFT_NonCol() 424 for (i=0; i<=(knum_i-1); i++){ in Band_DFT_NonCol() [all …]
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H A D | openmx_common.h | 2958 int knum_i, int knum_j, int knum_k, 2968 int knum_i, int knum_j, int knum_k, 3014 int knum_i, int knum_j, int knum_k, 3072 double Band_DFT_Dosout( int knum_i, int knum_j, int knum_k, 3175 int knum_i, int knum_j, int knum_k
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H A D | TRAN_DFT_NC.c | 37 int knum_i, int knum_j, int knum_k, 216 int knum_i, knum_j, knum_k; in TRAN_DFT_NC() local 218 knum_i = 1; in TRAN_DFT_NC() 222 time5 = Band_DFT_NonCol(iter, koS, S, knum_i, knum_j, knum_k, SpinP_switch, in TRAN_DFT_NC()
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H A D | Generate_Wannier.c | 170 int knum_i, int knum_j, int knum_k, 1556 kpt_num=knum_i*knum_j*knum_k; in Wannier() 1569 for(i=knum_i;i>=1;i--){ in Wannier() 1572 kg[kpt_num][0]=(double)(knum_i-i)/(double)knum_i+1E-12; in Wannier() 1601 klatt[0][0]=rtv[1][1]/(double)knum_i; in Wannier() 1602 klatt[0][1]=rtv[1][2]/(double)knum_i; in Wannier() 1603 klatt[0][2]=rtv[1][3]/(double)knum_i; in Wannier() 9315 *r_num=(knum_i)*(knum_j)*(knum_k); in Wigner_Seitz_Vectors() 9321 for(n1=0;n1<knum_i;n1++){ in Wigner_Seitz_Vectors() 9336 for(n1=-knum_i;n1<knum_i+1;n1++){ in Wigner_Seitz_Vectors() [all …]
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H A D | TRAN_DFT.c | 33 int knum_i, int knum_j, int knum_k,
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