From: hackbard Date: Wed, 8 Jul 2009 15:39:07 +0000 (+0200) Subject: added 3 basis types ... seems to work (checking right after commit :p) X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=commitdiff_plain;h=b9c3fc7d4ff67c3b06b12988e6b8b5683af4a2db;p=physik%2Fposic.git added 3 basis types ... seems to work (checking right after commit :p) --- diff --git a/vasp_tools/create_lattice.c b/vasp_tools/create_lattice.c index 5f6cb8d..bbcc39e 100644 --- a/vasp_tools/create_lattice.c +++ b/vasp_tools/create_lattice.c @@ -11,101 +11,187 @@ #include #include "../math/math.h" -#define FCC 0x01 -#define DIAMOND 0x02 -#define ZINCBLENDE 0x03 +/* + * lattice types: + * + * there is fcc/diamond/zincblende only! + * + * basis: + * + * 0: <0.5 0.5 0> <0 0.5 0.5> <0.5 0 0.5> contains 2 atoms + * 1: <0.5 -0.5 0> <0.5 0.5 0> <0 0 1> contains 4 atoms + * 2: <1 0 0> <0 1 0> <0 0 1> contains 8 atoms + * + * atoms: + * + * - type 0: + * 1st fcc: <0 0 0> + * 2nd fcc: <0.25 0.25 0.25> + * -> diag: <0.25 0.25 0.25> + * + * - type 1: + * 1st fcc: <0 0 0> <0.5 0.5 0.5> + * 2nd fcc: <0.5 0 0.25> <1.0 or 0.0 0.5 0.75> + -> diag: <0.5 0 0.25> + * + * - type 2: + * 1st fcc: <0 0 0> <0.5 0.5 0> <0.5 0 0.5> <0 0.5 0.5> + * 2nd fcc: <0.25 0.25 0.25> <0.75 0.75 0.25> <0.75 0.25 0.75> + * <0.25 0.75 0.75> + * -> diag: <0.25 0.25 0.25> + * + */ int main(int argc,char **argv) { int i,j,k,l,cnt; + int x,y,z; t_3dvec basis[3]; - t_3dvec offset; - t_3dvec r,n; - char type; - double zrot; - - if(argc<5) { - printf("usage: %s type lx ly lz\n",argv[0]); + t_3dvec o[3]; + t_3dvec dia; + t_3dvec r,h; + char type,fccdia; + + if(argc!=6) { + printf("usage: %s type fcc/dia lx ly lz\n",argv[0]); + printf(" basis types: 0, 1, 2 (see code)\n"); + printf(" fcc/dia: 0=fcc, 1=dia\n"); return -1; } type=argv[1][0]; - type=DIAMOND; + fccdia=argv[2][0]; + + x=atoi(argv[3]); + y=atoi(argv[4]); + z=atoi(argv[5]); - zrot=0.0; - if(argc==6) - zrot=atof(argv[5]); + dia.x=0.25; + dia.y=0.25; + dia.z=0.25; - offset.x=0.25; - offset.y=0.25; - offset.z=0.25; + if(type=='1') { + dia.x=0.5; + dia.y=0.0; + dia.z=0.25; + } memset(basis,0,3*sizeof(t_3dvec)); - basis[0].x=0.5; - basis[0].y=0.5; - basis[1].x=0.5; - basis[1].z=0.5; - basis[2].y=0.5; - basis[2].z=0.5; + memset(o,0,3*sizeof(t_3dvec)); + + if(type=='0') { + basis[0].x=0.5; + basis[0].y=0.5; + basis[1].y=0.5; + basis[1].z=0.5; + basis[2].x=0.5; + basis[2].z=0.5; + } + + if(type=='1') { + basis[0].x=0.5; + basis[0].y=-0.5; + basis[1].x=0.5; + basis[1].y=0.5; + basis[2].z=1.0; + o[0].x=0.5; + o[0].y=0.5; + o[0].z=0.5; + } + + if(type=='2') { + basis[0].x=1.0; + basis[1].y=1.0; + basis[2].z=1.0; + o[0].x=0.5; + o[0].y=0.5; + o[1].x=0.5; + o[1].z=0.5; + o[2].y=0.5; + o[2].z=0.5; + } cnt=0; - r.x=0.0; - for(i=0;i