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Searched refs:ep_atom2 (Results 1 – 7 of 7) sorted by relevance

/dports/science/openmx/openmx3.8/source/
H A Dexx_rhox.c18 const int *ep_atom1, *ep_atom2, *ep_cell, *atom_nb; in EXX_Output_DM() local
27 ep_atom2 = EXX_Array_EP_Atom2(exx); in EXX_Output_DM()
47 sz = fwrite(ep_atom2, sizeof(int), nep, fp); in EXX_Output_DM()
53 nb2 = atom_nb[ep_atom2[iep]]; in EXX_Output_DM()
68 nb2 = atom_nb[ep_atom2[iep]]; in EXX_Output_DM()
89 int *ep_atom1, *ep_atom2, *ep_cell, *atom_nb; in EXX_Input_DM() local
132 ep_atom2 = (int*)malloc(sizeof(int)*nep); in EXX_Input_DM()
136 sz = fread(&ep_atom2[0], sizeof(int), nep, fp); in EXX_Input_DM()
160 nb2 = atom_nb[ep_atom2[iep]]; in EXX_Input_DM()
175 nb2 = atom_nb[ep_atom2[iep]]; in EXX_Input_DM()
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H A Dexx_debug.c21 const int *ep_atom1, *ep_atom2; in EXX_Debug_Copy_DM() local
31 ep_atom2 = EXX_Array_EP_Atom2(exx); in EXX_Debug_Copy_DM()
57 GB_AN = ep_atom2[iep]+1; in EXX_Debug_Copy_DM()
88 GB_AN = ep_atom2[iep]+1; in EXX_Debug_Copy_DM()
123 const int *ep_atom1, *ep_atom2; in EXX_Initial_DM() local
127 ep_atom2 = EXX_Array_EP_Atom2(exx); in EXX_Initial_DM()
131 GB_AN = ep_atom2[iep]+1; in EXX_Initial_DM()
157 const int *ep_atom1, *ep_atom2, *ep_cell;
164 ep_atom2 = EXX_Array_EP_Atom2(exx);
169 ia1 = ep_atom2[iep];
H A Dexx_interface_openmx.c453 ep_atom2 = EXX_Array_EP_Atom2(exx); in find_EP()
613 const int *ep_atom1, *ep_atom2; in find_EP_cluster() local
617 ep_atom2 = EXX_Array_EP_Atom2(exx); in find_EP_cluster()
776 ep_atom2 = EXX_Array_EP_Atom2(exx); in EXX_Fock_Cluster()
972 const int *ep_atom1, *ep_atom2; in EXX_Simple_Mixing_DM() local
977 ep_atom2 = EXX_Array_EP_Atom2(exx); in EXX_Simple_Mixing_DM()
986 Gh_AN = ep_atom2[iep]+1; in EXX_Simple_Mixing_DM()
1072 ep_atom2 = EXX_Array_EP_Atom2(exx); in EXX_Fock_Band()
1252 ep_atom2 = EXX_Array_EP_Atom2(exx); in EXX_Energy_Band()
1339 const int *ep_atom1, *ep_atom2; in EXX_Reduce_DM() local
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H A Dexx.c41 int *ep_atom2; /* arrays for atom2 */ member
146 self->ep_atom2 = (int*)malloc(sizeof(int)*nep); in EXX_New()
153 self->ep_atom1, self->ep_atom2, self->ep_cell); in EXX_New()
182 if (self->ep_atom2) { free(self->ep_atom2); } in EXX_Free()
272 return self->ep_atom2; in EXX_Array_EP_Atom2()
346 const int *ep_atom1, *ep_atom2, *ep_cell; in EXX_Find_EP() local
353 ep_atom2 = EXX_Array_EP_Atom2(self); in EXX_Find_EP()
364 if (iatom1==ep_atom1[i] && iatom2==ep_atom2[i] && icell==ep_cell[i]) { in EXX_Find_EP()
H A Dexx_index.h104 int *ep_atom2, /* (OUT) array for atom2 of EPs (optional) */
H A DDIIS_Mixing_DM.c48 const int *ep_atom1, *ep_atom2; in DIIS_Mixing_DM() local
64 ep_atom2 = EXX_Array_EP_Atom2(g_exx); in DIIS_Mixing_DM()
296 Gh_AN = ep_atom2[iep]+1; in DIIS_Mixing_DM()
614 Gh_AN = ep_atom2[iep]+1; in DIIS_Mixing_DM()
688 Gh_AN = ep_atom2[iep]+1; in DIIS_Mixing_DM()
H A Dexx_index.c556 int *ep_atom2, /* OUT, optional */ in EXX_Index_EP() argument
662 if (ep_atom2) { ep_atom2[nep] = iatm3; } in EXX_Index_EP()