Searched refs:ep_atom2 (Results 1 – 7 of 7) sorted by relevance
/dports/science/openmx/openmx3.8/source/ |
H A D | exx_rhox.c | 18 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() [all …]
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H A D | exx_debug.c | 21 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];
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H A D | exx_interface_openmx.c | 453 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 [all …]
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H A D | exx.c | 41 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()
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H A D | exx_index.h | 104 int *ep_atom2, /* (OUT) array for atom2 of EPs (optional) */
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H A D | DIIS_Mixing_DM.c | 48 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()
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H A D | exx_index.c | 556 int *ep_atom2, /* OUT, optional */ in EXX_Index_EP() argument 662 if (ep_atom2) { ep_atom2[nep] = iatm3; } in EXX_Index_EP()
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