reduce typewise zbl cutoff from 0.7 to 0.6

brucefan1983 · Jul 5, 2024 · 9e728a7 · 9e728a7
1 parent 42107ba
commit 9e728a7
Show file tree

Hide file tree

Showing 4 changed files with 4 additions and 4 deletions.
diff --git a/src/force/nep3.cu b/src/force/nep3.cu
@@ -1044,7 +1044,7 @@ static __global__ void find_force_ZBL(
         float rc_outer = zbl.rc_outer;
         if (paramb.use_typewise_cutoff) {
           // zi and zj start from 1, so need to minus 1 here
-          rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.7f, rc_outer);
+          rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.6f, rc_outer);
           rc_inner = rc_outer * 0.5f;
         }
         find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp);

diff --git a/src/force/nep3_multigpu.cu b/src/force/nep3_multigpu.cu
@@ -1311,7 +1311,7 @@ static __global__ void find_force_ZBL(
         float rc_outer = zbl.rc_outer;
         if (paramb.use_typewise_cutoff) {
           // zi and zj start from 1, so need to minus 1 here
-          rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.7f, rc_outer);
+          rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.6f, rc_outer);
           rc_inner = rc_outer * 0.5f;
         }
         find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp);

diff --git a/src/force/nep3_small_box.cuh b/src/force/nep3_small_box.cuh
@@ -801,7 +801,7 @@ static __global__ void find_force_ZBL_small_box(
         float rc_outer = zbl.rc_outer;
         if (paramb.use_typewise_cutoff) {
           // zi and zj start from 1, so need to minus 1 here
-          rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.7f, rc_outer);
+          rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.6f, rc_outer);
           rc_inner = rc_outer * 0.5f;
         }
         find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp);

diff --git a/src/main_nep/nep3.cu b/src/main_nep/nep3.cu
@@ -786,7 +786,7 @@ static __global__ void find_force_ZBL(
         float rc_outer = zbl.rc_outer;
         if (paramb.use_typewise_cutoff) {
           // zi and zj start from 1, so need to minus 1 here
-          rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.7f, rc_outer);
+          rc_outer = min((COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * 0.6f, rc_outer);
           rc_inner = rc_outer * 0.5f;
         }
         find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp);