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Searched refs:ResidualDM (Results 1 – 8 of 8) sorted by relevance

/dports/science/openmx/openmx3.8/source/
H A DMixing_DM.c60 iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2], in Mixing_DM()
64 iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2], in Mixing_DM()
80 iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2], in Mixing_DM()
84 iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2], in Mixing_DM()
105 DIIS_Mixing_DM(1,ResidualDM,iResidualDM); in Mixing_DM()
113 iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2], in Mixing_DM()
117 iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2], in Mixing_DM()
127 DIIS_Mixing_DM(2,ResidualDM,iResidualDM); in Mixing_DM()
138 GR_Pulay_DM(1,ResidualDM); in Mixing_DM()
157 GR_Pulay_DM(2,ResidualDM); in Mixing_DM()
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H A DGR_Pulay_DM.c25 void GR_Pulay_DM(int SCF_iter, double ******ResidualDM) in GR_Pulay_DM() argument
125 iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2], in GR_Pulay_DM()
129 iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2], in GR_Pulay_DM()
151 ResidualDM[2][spin][Mc_AN][h_AN][i][j] = in GR_Pulay_DM()
182 iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2], in GR_Pulay_DM()
186 iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2], in GR_Pulay_DM()
238 ResidualDM[1][spin][Mc_AN][h_AN][i][j] = in GR_Pulay_DM()
267 ResidualDM[0][spin][Mc_AN][h_AN][i][j] = in GR_Pulay_DM()
306 dum1 = ResidualDM[SCFi][spin][Mc_AN][h_AN][i][j]; in GR_Pulay_DM()
307 dum2 = ResidualDM[SCFj][spin][Mc_AN][h_AN][i][j]; in GR_Pulay_DM()
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H A DDIIS_Mixing_DM.c205 iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2], in DIIS_Mixing_DM()
209 iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2], in DIIS_Mixing_DM()
233 ResidualDM[2][spin][Mc_AN][h_AN][i][j] = in DIIS_Mixing_DM()
315 iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2], in DIIS_Mixing_DM()
319 iDM[0],iDM[1],iDM[2],ResidualDM[2],iResidualDM[2], in DIIS_Mixing_DM()
346 ResidualDM[1][spin][Mc_AN][h_AN][i][j] = in DIIS_Mixing_DM()
397 dum1 = ResidualDM[SCFi][spin][Mc_AN][h_AN][i][j]; in DIIS_Mixing_DM()
398 dum2 = ResidualDM[SCFj][spin][Mc_AN][h_AN][i][j]; in DIIS_Mixing_DM()
498 sum += alden[pSCF_iter]*ResidualDM[pSCF_iter][spin][Mc_AN][h_AN][i][j]; in DIIS_Mixing_DM()
720 ResidualDM[pSCF_iter][spin][Mc_AN][h_AN][i][j] in DIIS_Mixing_DM()
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H A DADIIS_Mixing_DM.c27 void ADIIS_Mixing_DM(int SCF_iter, double ******ResidualDM, double ******iResidualDM) in ADIIS_Mixing_DM() argument
419 ResidualDM[1][spin][Mc_AN][h_AN][i][j] = in ADIIS_Mixing_DM()
463 dum1 = ResidualDM[SCFi][spin][Mc_AN][h_AN][i][j]; in ADIIS_Mixing_DM()
464 dum2 = ResidualDM[SCFj][spin][Mc_AN][h_AN][i][j]; in ADIIS_Mixing_DM()
559 sum += alR[pSCF_iter]*ResidualDM[pSCF_iter][spin][Mc_AN][h_AN][i][j]; in ADIIS_Mixing_DM()
729 ResidualDM[pSCF_iter][spin][Mc_AN][h_AN][i][j] in ADIIS_Mixing_DM()
731 ResidualDM[pSCF_iter-1][spin][Mc_AN][h_AN][i][j]; in ADIIS_Mixing_DM()
H A Dopenmx_common.h1571 double ******ResidualDM; variable
2662 void DIIS_Mixing_DM(int SCF_iter, double ******ResidualDM, double ******iResidualDM);
2663 void ADIIS_Mixing_DM(int SCF_iter, double ******ResidualDM, double ******iResidualDM);
2664 void GR_Pulay_DM(int SCF_iter, double ******ResidualDM);
H A DFree_Arrays.c1285 free(ResidualDM[m][k][Mc_AN][h_AN][i]); in array0()
1287 free(ResidualDM[m][k][Mc_AN][h_AN]); in array0()
1289 free(ResidualDM[m][k][Mc_AN]); in array0()
1291 free(ResidualDM[m][k]); in array0()
1293 free(ResidualDM[m]); in array0()
1295 free(ResidualDM); in array0()
H A Dtruncation.c1756 ResidualDM = (double******)malloc(sizeof(double*****)*List_YOUSO[16]); in truncation()
1758 ResidualDM[m] = (double*****)malloc(sizeof(double****)*(SpinP_switch+1)); in truncation()
1760 ResidualDM[m][k] = (double****)malloc(sizeof(double***)*(Matomnum+1)); in truncation()
1786 ResidualDM[m][k][Mc_AN][h_AN] = (double**)malloc(sizeof(double*)*tno0); in truncation()
1789 for (j=0; j<tno1; j++) ResidualDM[m][k][Mc_AN][h_AN][i][j] = 0.0; in truncation()
6360 free(ResidualDM[m][k][Mc_AN][h_AN][i]); in free_arrays_truncation0()
6362 free(ResidualDM[m][k][Mc_AN][h_AN]); in free_arrays_truncation0()
6364 free(ResidualDM[m][k][Mc_AN]); in free_arrays_truncation0()
6366 free(ResidualDM[m][k]); in free_arrays_truncation0()
6368 free(ResidualDM[m]); in free_arrays_truncation0()
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H A DMixing_H.c2757 ResidualDM[2][spin][Mc_AN][h_AN][m][n] = DM[0][spin][Mc_AN][h_AN][m][n] in Simple_Mixing_H()