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

/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/externals/fetk/tools/
H A Dheader-filter10 … | sed -e "s.Copyright (C) 1994--2008 Michael Holst.Copyright (C) 1994-- Michael Holst.g" > tmpxyz
11 mv tmpxyz $f
13 …f | sed -e "s.Copyright (C) 1994--2008 Michael Holst.Copyright (C) 1994-- Michael Holst.g" > tmpxyz
14 mv tmpxyz $f
19 mv tmpxyz $f
22 mv tmpxyz $f
25 mv tmpxyz $f
28 mv tmpxyz $f
31 mv tmpxyz $f
34 mv tmpxyz $f
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/lib/cpsp/
H A Dc_semicore.F670 complex*16 tmpxyz(*) local
675 call dcffti(nz,tmpxyz)
681 call dcfftb(nz,tmp,tmpxyz)
688 call dcffti(ny,tmpxyz)
694 call dcfftb(ny,tmp,tmpxyz)
701 call dcffti(nx,tmpxyz)
707 call dcfftb(nx,tmp,tmpxyz)
722 complex*16 tmpxyz(*) local
727 call dcffti(nx,tmpxyz)
740 call dcffti(ny,tmpxyz)
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/cpsp/
H A Dc_semicore.F670 complex*16 tmpxyz(*) local
675 call dcffti(nz,tmpxyz)
681 call dcfftb(nz,tmp,tmpxyz)
688 call dcffti(ny,tmpxyz)
694 call dcfftb(ny,tmp,tmpxyz)
701 call dcffti(nx,tmpxyz)
707 call dcfftb(nx,tmp,tmpxyz)
722 complex*16 tmpxyz(*) local
727 call dcffti(nx,tmpxyz)
740 call dcffti(ny,tmpxyz)
[all …]
/dports/science/openmx/openmx3.8/source/
H A DMake_InputFile_with_FinalCoord.c59 double tmpxyz[4]; in Make_InputFile_with_FinalCoord_Normal() local
160 tmpxyz[1] = Gxyz[i][1] - Grid_Origin[1]; in Make_InputFile_with_FinalCoord_Normal()
161 tmpxyz[2] = Gxyz[i][2] - Grid_Origin[2]; in Make_InputFile_with_FinalCoord_Normal()
162 tmpxyz[3] = Gxyz[i][3] - Grid_Origin[3]; in Make_InputFile_with_FinalCoord_Normal()
164 c1 = Dot_Product(tmpxyz,rtv[1])*0.5/PI; in Make_InputFile_with_FinalCoord_Normal()
165 c2 = Dot_Product(tmpxyz,rtv[2])*0.5/PI; in Make_InputFile_with_FinalCoord_Normal()
166 c3 = Dot_Product(tmpxyz,rtv[3])*0.5/PI; in Make_InputFile_with_FinalCoord_Normal()
H A Dneb.c1285 double tmpxyz[4]; in Generate_Restart_File() local
2402 double tmpxyz[4]; in generate_input_files() local
/dports/science/luscus/luscus_0.8.6/
H A Dgtk_gui.c1185 XYZ tmpxyz, tmpatom; local
1201 for(k = 0; k < 3; k++) tmpxyz[k] = m->xyz[m->marked[i]][k];
1202 …rm_mirror(m->xyz[m->selected[0]], m->xyz[m->selected[1]], m->xyz[m->selected[2]], tmpxyz, tmpatom);
1240 for(k = 0; k < 3; k++) tmpxyz[k] = m->xyz[i][k];
1241 …rm_mirror(m->xyz[m->selected[0]], m->xyz[m->selected[1]], m->xyz[m->selected[2]], tmpxyz, tmpatom);
1603 XYZ *tmpxyz; local
1610 tmpxyz = (XYZ*) malloc(m->natom * sizeof(XYZ));
1623 for(j = 0; j < 3; j++) tmpxyz[i][j] = m->xyz[m->marked[i]][j];
1645 for(j = 0; j < 3; j++) tmpxyz[im][j] = m->xyz[i][j];
1680 for(j = 0; j < 3; j++) m->xyz[i][j] = tmpxyz[i][j];
[all …]
H A Dgv_geom.c1501 XYZ tmpxyz; in swap_atoms() local
1510 for(i = 0; i < 3; i++) tmpxyz[i] = m->xyz[atj][i]; in swap_atoms()
1536 for(i = 0; i < 3; i++) m->xyz[ati][i] = tmpxyz[i]; in swap_atoms()
/dports/biology/molden/molden5.8/
H A Dxwin.c70370 float *wxyz,*rwxyz,*cwxyz,*tmpxyz,cen[3],vrot[3],Ebck; in OptTris() local
70377 allFConf(&tmpxyz,ndocka); in OptTris()