From b9c3fc7d4ff67c3b06b12988e6b8b5683af4a2db Mon Sep 17 00:00:00 2001
From: hackbard <hackbard@sage.physik.uni-augsburg.de>
Date: Wed, 8 Jul 2009 17:39:07 +0200
Subject: [PATCH] added 3 basis types ... seems to work (checking right after
 commit :p)

---
 vasp_tools/create_lattice.c | 204 +++++++++++++++++++++++++-----------
 1 file changed, 145 insertions(+), 59 deletions(-)

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 <math.h>
 #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<atoi(argv[2]);i++) {
-		r.y=0.0;
-		for(j=0;j<atoi(argv[3]);j++) {
-			r.z=0.0;
-			for(k=0;k<atoi(argv[4]);k++) {
-
-	// first atom
-	printf(" %.2f %.2f %.2f T T T\n",r.x,r.y,r.z);
+
+	for(i=0;i<x;i++) {
+		for(j=0;j<y;j++) {
+			for(k=0;k<z;k++) {
+
+	// first atom (all types)
+	v3_scale(&r,&basis[0],i);
+	v3_scale(&h,&basis[1],j);
+	v3_add(&r,&r,&h);
+	v3_scale(&h,&basis[2],k);
+	v3_add(&r,&r,&h);
+	
+	printf(" %.5f %.5f %.5f T T T\n",r.x/x,r.y/y,r.z/z);
 	cnt+=1;
-	// face centered atoms
-	for(l=0;l<3;l++) {
-		v3_add(&n,&r,&(basis[l]));
-		printf(" %.2f %.2f %.2f T T T\n",n.x,n.y,n.z);
+
+	// second atom (type 1)
+	if(type=='1') {
+		v3_add(&h,&r,&(o[0]));
+		printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
 		cnt+=1;
 	}
 
-				r.z+=1.0;
+	// face centered atoms (type 2)
+	if(type=='2') {
+		for(l=0;l<3;l++) {
+			v3_add(&h,&r,&(o[l]));
+			printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
+			cnt+=1;
+		}
+	}
+
 			}
-			r.y+=1.0;
 		}
-		r.x+=1.0;
 	}
 
 	// second fcc lattice
-	if(type==DIAMOND) {
-
-	r.x=0.0;
-	for(i=0;i<atoi(argv[2]);i++) {
-		r.y=0.0;
-		for(j=0;j<atoi(argv[3]);j++) {
-			r.z=0.0;
-			for(k=0;k<atoi(argv[4]);k++) {
-
-	// first atom
-	printf(" %.2f %.2f %.2f T T T\n",r.x+0.25,r.y+0.25,r.z+0.25);
+	if(fccdia=='1') {
+
+	for(i=0;i<x;i++) {
+		for(j=0;j<y;j++) {
+			for(k=0;k<z;k++) {
+
+	// first atom (all types)
+	v3_scale(&r,&basis[0],i);
+	v3_scale(&h,&basis[1],j);
+	v3_add(&r,&r,&h);
+	v3_scale(&h,&basis[2],k);
+	v3_add(&r,&r,&h);
+
+	// add the diagonal
+	v3_add(&r,&r,&dia);
+	
+	printf(" %.5f %.5f %.5f T T T\n",r.x/x,r.y/y,r.z/z);
 	cnt+=1;
-	// face centered atoms
-	for(l=0;l<3;l++) {
-		v3_add(&n,&r,&(basis[l]));
-		printf(" %.2f %.2f %.2f T T T\n",n.x+0.25,n.y+0.25,n.z+0.25);
+
+	// second atom (type 1)
+	if(type=='1') {
+		v3_add(&h,&r,&(o[0]));
+		printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
 		cnt+=1;
 	}
 
-				r.z+=1.0;
+	// face centered atoms (type 2)
+	if(type=='2') {
+		for(l=0;l<3;l++) {
+			v3_add(&h,&r,&(o[l]));
+			printf(" %.5f %.5f %.5f T T T\n",h.x/x,h.y/y,h.z/z);
+			cnt+=1;
+		}
+	}
+
 			}
-			r.y+=1.0;
 		}
-		r.x+=1.0;
 	}
 
+
 	}
 
 
 	printf("\ntotal: %d ions\n\n",cnt);
 
 	return 0;
-
 }
-		
-- 
2.20.1