Merge pull request #257 from denghuilu/master

fix bug of error compilation when using float precision

Author: amcadmus

source/op/cuda/descrpt_se_a.cu

@@ -24,8 +24,6 @@ limitations under the License.
     typedef float   VALUETYPE;
 #endif
 
-typedef double compute_t;
-
 typedef unsigned long long int_64;
 
 #define cudaErrcheck(res) { cudaAssert((res), __FILE__, __LINE__); }
@@ -77,19 +75,20 @@ __device__ inline T dev_dot(T * arr1, T * arr2) {
     return arr1[0] * arr2[0] + arr1[1] * arr2[1] + arr1[2] * arr2[2];
 }
 
-__device__ inline void spline5_switch(compute_t & vv,
-        compute_t & dd,
-        compute_t & xx, 
-		const compute_t & rmin, 
-		const compute_t & rmax) 
+template<typename FPTYPE>
+__device__ inline void spline5_switch(FPTYPE & vv,
+        FPTYPE & dd,
+        FPTYPE & xx, 
+		const float & rmin, 
+		const float & rmax) 
 {
     if (xx < rmin) {
         dd = 0;
         vv = 1;
     }
     else if (xx < rmax) {
-        compute_t uu = (xx - rmin) / (rmax - rmin) ;
-        compute_t du = 1. / (rmax - rmin) ;
+        FPTYPE uu = (xx - rmin) / (rmax - rmin) ;
+        FPTYPE du = 1. / (rmax - rmin) ;
         vv = uu*uu*uu * (-6 * uu*uu + 15 * uu - 10) + 1;
         dd = ( 3 * uu*uu * (-6 * uu*uu + 15 * uu - 10) + uu*uu*uu * (-12 * uu + 15) ) * du;
     }
@@ -133,12 +132,12 @@ __global__ void format_nlist_fill_a_se_a(const VALUETYPE * coord,
 
     int_64 * key_in = key + idx * MAGIC_NUMBER;
 
-    compute_t diff[3];
+    VALUETYPE diff[3];
     const int & j_idx = nei_idx[idy];
     for (int dd = 0; dd < 3; dd++) {
         diff[dd] = coord[j_idx * 3 + dd] - coord[idx * 3 + dd];
     }
-    compute_t rr = sqrt(dev_dot(diff, diff)); 
+    VALUETYPE rr = sqrt(dev_dot(diff, diff)); 
     if (rr <= rcut) {
         key_in[idy] = type[j_idx] * 1E15+ (int_64)(rr * 1.0E13) / 100000 * 100000 + j_idx;
     }
@@ -192,8 +191,8 @@ __global__ void compute_descriptor_se_a (VALUETYPE* descript,
                             int* nlist,
                             const int nlist_size,
                             const VALUETYPE* coord,
-                            const VALUETYPE rmin,
-                            const VALUETYPE rmax,
+                            const float rmin,
+                            const float rmax,
                             const int sec_a_size)
 {   
     // <<<nloc, sec_a.back()>>>
@@ -214,14 +213,14 @@ __global__ void compute_descriptor_se_a (VALUETYPE* descript,
         for (int kk = 0; kk < 3; kk++) {
             row_rij[idy * 3 + kk] = coord[j_idx * 3 + kk] - coord[idx * 3 + kk];
         }
-        const compute_t * rr = &row_rij[idy * 3 + 0];
-        compute_t nr2 = dev_dot(rr, rr);
-        compute_t inr = 1./sqrt(nr2);
-        compute_t nr = nr2 * inr;
-        compute_t inr2 = inr * inr;
-        compute_t inr4 = inr2 * inr2;
-        compute_t inr3 = inr4 * nr;
-        compute_t sw, dsw;
+        const VALUETYPE * rr = &row_rij[idy * 3 + 0];
+        VALUETYPE nr2 = dev_dot(rr, rr);
+        VALUETYPE inr = 1./sqrt(nr2);
+        VALUETYPE nr = nr2 * inr;
+        VALUETYPE inr2 = inr * inr;
+        VALUETYPE inr4 = inr2 * inr2;
+        VALUETYPE inr3 = inr4 * nr;
+        VALUETYPE sw, dsw;
         spline5_switch(sw, dsw, nr, rmin, rmax);
         row_descript[idx_value + 0] = (1./nr)       ;//* sw;
         row_descript[idx_value + 1] = (rr[0] / nr2) ;//* sw;