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Searched refs:exx_CDM (Results 1 – 10 of 10) sorted by relevance

/dports/science/openmx/openmx3.8/source/
H A Dexx_interface_openmx.h36 dcomplex ***exx_CDM,
44 dcomplex ***exx_CDM,
53 dcomplex ****exx_CDM,
64 dcomplex ****exx_CDM,
H A Dexx_debug.c14 dcomplex ****exx_CDM, in EXX_Debug_Copy_DM() argument
104 exx_CDM[spin][iep][i][j].r = w*buffer[ib]; in EXX_Debug_Copy_DM()
105 exx_CDM[spin][iep][i][j].i = 0.0; in EXX_Debug_Copy_DM()
118 dcomplex ****exx_CDM in EXX_Initial_DM() argument
137 exx_CDM[spin][iep][i][i].r = den; in EXX_Initial_DM()
138 exx_CDM[spin][iep][i][i].i = 0.0; in EXX_Initial_DM()
144 exx_CDM[spin][iep][i][i].r = den; in EXX_Initial_DM()
145 exx_CDM[spin][iep][i][i].i = 0.0; in EXX_Initial_DM()
H A Dexx_debug.h13 dcomplex ****exx_CDM,
20 dcomplex ****exx_CDM
H A Dexx_interface_openmx.c739 dcomplex ***exx_CDM, in EXX_Fock_Cluster() argument
875 den = exx_CDM[iep2[j]][ib3_ep][ib4_ep].r; in EXX_Fock_Cluster()
882 den = exx_CDM[iep1[j]][ib1_ep][ib2_ep].r; in EXX_Fock_Cluster()
966 dcomplex ***exx_CDM, in EXX_Simple_Mixing_DM() argument
990 exx_CDM[iep][m][n].r = w1 * exx_CDM[iep][m][n].r in EXX_Simple_Mixing_DM()
992 exx_CDM[iep][m][n].i = w1 * exx_CDM[iep][m][n].i in EXX_Simple_Mixing_DM()
996 exx_PDM[iep][m][n].r = exx_CDM[iep][m][n].r; in EXX_Simple_Mixing_DM()
997 exx_PDM[iep][m][n].i = exx_CDM[iep][m][n].i; in EXX_Simple_Mixing_DM()
1011 dcomplex ****exx_CDM, in EXX_Fock_Band() argument
1159 den.r = exx_CDM[spin][iep2[j]][ib3_ep][ib4_ep].r; in EXX_Fock_Band()
[all …]
H A DBand_DFT_Col.c73 dcomplex ****exx_CDM, in Band_DFT_Col()
1413 EXX_Energy_Band(Uexx, exx, exx_CDM, MP); in Band_DFT_Col()
1763 exx_CDM[0][iep][i][j].r = 0.0; in Band_DFT_Col()
1764 exx_CDM[0][iep][i][j].i = 0.0; in Band_DFT_Col()
1800 exx_CDM[0][iep][i][j].r += d1; in Band_DFT_Col()
1801 exx_CDM[0][iep][i][j].i += d2; in Band_DFT_Col()
1873 exx_CDM[spin][iep][i][j].r = 0.0; in Band_DFT_Col()
1874 exx_CDM[spin][iep][i][j].i = 0.0; in Band_DFT_Col()
2531 EXX_Reduce_DM(exx, exx_CDM[spin]); in Band_DFT_Col()
2666 exx_CDM[spin][iep][i][j].r *= dum; in Band_DFT_Col()
[all …]
H A DBand_DFT_Col_ScaLAPACK.c74 dcomplex ****exx_CDM, in Band_DFT_Col_ScaLAPACK()
127 dcomplex ****exx_CDM, in Band_DFT_Col_ScaLAPACK()
1333 EXX_Energy_Band(Uexx, exx, exx_CDM, MP); in Band_DFT_Col_ScaLAPACK()
1706 exx_CDM[0][iep][i][j].r = 0.0; in Band_DFT_Col_ScaLAPACK()
1707 exx_CDM[0][iep][i][j].i = 0.0; in Band_DFT_Col_ScaLAPACK()
1743 exx_CDM[0][iep][i][j].r += d1; in Band_DFT_Col_ScaLAPACK()
1744 exx_CDM[0][iep][i][j].i += d2; in Band_DFT_Col_ScaLAPACK()
1816 exx_CDM[spin][iep][i][j].r = 0.0; in Band_DFT_Col_ScaLAPACK()
1817 exx_CDM[spin][iep][i][j].i = 0.0; in Band_DFT_Col_ScaLAPACK()
2522 EXX_Reduce_DM(exx, exx_CDM[spin]); in Band_DFT_Col_ScaLAPACK()
[all …]
H A DSimple_Mixing_DM.c32 dcomplex ****exx_CDM, in Simple_Mixing_DM() argument
266 exx_CDM[spin], exx_PDM[spin], exx_P2DM[spin]); in Simple_Mixing_DM()
H A Dopenmx_common.h2656 , dcomplex ****exx_CDM
2906 dcomplex ****exx_CDM,
2923 dcomplex ****exx_CDM,
3009 dcomplex ****exx_CDM,
3054 dcomplex ****exx_CDM,
H A DCluster_DFT_ScaLAPACK.c33 dcomplex ***exx_CDM,
48 dcomplex ****exx_CDM,
91 dcomplex ****exx_CDM, in Cluster_DFT_ScaLAPACK() argument
123 dcomplex ****exx_CDM, in Cluster_DFT_ScaLAPACK() argument
145 nh,CntOLP,CDM,EDM,exx,exx_CDM,Uexx,Eele0,Eele1, in Cluster_DFT_ScaLAPACK()
185 dcomplex ****exx_CDM, in Cluster_collinear() argument
396 EXX_Debug_Copy_DM(MaxN, CDM, exx, exx_CDM, (SCF_iter<10)); in Cluster_collinear()
424 EXX_Fock_Cluster(H[spin], &Uexx[spin], exx, exx_CDM[spin], MP); in Cluster_collinear()
1103 exx_CDM[spin][iep][i][j].r = 0.0; in Cluster_collinear()
1104 exx_CDM[spin][iep][i][j].i = 0.0; in Cluster_collinear()
[all …]
H A DCluster_DFT.c33 dcomplex ***exx_CDM,
50 dcomplex ****exx_CDM,
81 dcomplex ****exx_CDM, in Cluster_DFT() argument
94 nh,CntOLP,CDM,EDM,exx,exx_CDM,Uexx,Eele0,Eele1); in Cluster_DFT()
131 dcomplex ****exx_CDM, in Cluster_collinear() argument
358 EXX_Debug_Copy_DM(MaxN, CDM, exx, exx_CDM, (SCF_iter<10)); in Cluster_collinear()
362 EXX_Fock_Cluster(H[spin], &Uexx[spin], exx, exx_CDM[spin], MP); in Cluster_collinear()
1164 exx_CDM[spin][iep][i][j].r = 0.0; in Cluster_collinear()
1165 exx_CDM[spin][iep][i][j].i = 0.0; in Cluster_collinear()
1190 exx_CDM[spin][iep][i][j].r += dum; in Cluster_collinear()