Merge pull request brucefan1983#1265 from brucefan1983/zbl_typewise_correction

rc_inner=0 for typewise zbl

Author: brucefan1983

doc/nep/input_parameters/use_typewise_cutoff_zbl.rst

@@ -12,6 +12,6 @@ The syntax is::
 
 with one optional (dimensionless) parameter :attr:`<factor>` that defaults to 0.65.
 
-If this keyword is present, the outer ZBL cutoff between two elements is the minimum between the global outer ZBL cutoff :math:`r_\mathrm{outer}^\mathrm{ZBL}` and :attr:`<factor>` times of the sum of the covalent radii of the two elements, and the inner ZBL cutoff is half of the outer one.
+If this keyword is present, the outer ZBL cutoff between two elements is the minimum between the global outer ZBL cutoff :math:`r_\mathrm{outer}^\mathrm{ZBL}` and :attr:`<factor>` times of the sum of the covalent radii of the two elements, and the inner ZBL cutoff is always set to 0.
 
 By default, this keyword is not in effect.

doc/nep/input_parameters/zbl.rst

@@ -12,7 +12,7 @@ The syntax is as follows::
 
   zbl <cutoff>
 
-Here, :attr:`<cutoff>` is a real number that specifies the "outer" cutoff :math:`r_\mathrm{c}^\mathrm{ZBL-outer}`, below which the :term:`NEP` pair potential is being splined to the :term:`ZBL` potential.
+Here, :attr:`<cutoff>` is a real number that specifies the "outer" cutoff :math:`r_\mathrm{c}^\mathrm{ZBL-outer}`, beyond which the :term:`ZBL` potential is zero.
 The "inner" cutoff of the :term:`ZBL` potential, below which value the pair interaction is completely given by the :term:`ZBL` potential, is fixed to half of the outer cutoff, :math:`r_\mathrm{c}^\mathrm{ZBL-inner} = r_\mathrm{c}^\mathrm{ZBL-outer} /2`, which we have empirically found to be a reasonable choice.
 
 When this keyword is absent, the :term:`ZBL` potential will not be enabled and the value of :math:`r_\mathrm{c}^\mathrm{ZBL-outer}` is irrelevant.

src/force/nep.cu

@@ -960,7 +960,7 @@ static __global__ void find_force_ZBL(
           rc_outer = min(
             (COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * paramb.typewise_cutoff_zbl_factor,
             rc_outer);
-          rc_inner = rc_outer * 0.5f;
+          rc_inner = 0.0f;
         }
         find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp);
       }

src/force/nep_charge.cu

@@ -1292,7 +1292,7 @@ static __global__ void find_force_ZBL(
           rc_outer = min(
             (COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * paramb.typewise_cutoff_zbl_factor,
             rc_outer);
-          rc_inner = rc_outer * 0.5f;
+          rc_inner = 0.0f;
         }
         find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp);
       }

src/force/nep_charge_small_box.cuh

@@ -994,7 +994,7 @@ static __global__ void find_force_ZBL_small_box(
           rc_outer = min(
             (COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * paramb.typewise_cutoff_zbl_factor,
             rc_outer);
-          rc_inner = rc_outer * 0.5f;
+          rc_inner = 0.0f;
         }
         find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp);
       }

src/force/nep_multigpu.cu

@@ -1206,7 +1206,7 @@ static __global__ void find_force_ZBL(
           rc_outer = min(
             (COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * paramb.typewise_cutoff_zbl_factor,
             rc_outer);
-          rc_inner = rc_outer * 0.5f;
+          rc_inner = 0.0f;
         }
         find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp);
       }

src/force/nep_small_box.cuh

@@ -669,7 +669,7 @@ static __global__ void find_force_ZBL_small_box(
           rc_outer = min(
             (COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * paramb.typewise_cutoff_zbl_factor,
             rc_outer);
-          rc_inner = rc_outer * 0.5f;
+          rc_inner = 0.0f;
         }
         find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp);
       }

src/main_nep/nep.cu

@@ -670,7 +670,7 @@ static __global__ void find_force_ZBL(
           rc_outer = min(
             (COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * paramb.typewise_cutoff_zbl_factor,
             rc_outer);
-          rc_inner = rc_outer * 0.5f;
+          rc_inner = 0.0f;
         }
         find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp);
       }

src/main_nep/nep_charge.cu

@@ -916,7 +916,7 @@ static __global__ void find_force_ZBL(
           rc_outer = min(
             (COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * paramb.typewise_cutoff_zbl_factor,
             rc_outer);
-          rc_inner = rc_outer * 0.5f;
+          rc_inner = 0.0f;
         }
         find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp);
       }

src/mc/nep_energy.cu

@@ -452,7 +452,7 @@ static __global__ void find_energy_zbl(
           rc_outer = min(
             (COVALENT_RADIUS[zi - 1] + COVALENT_RADIUS[zj - 1]) * paramb.typewise_cutoff_zbl_factor,
             rc_outer);
-          rc_inner = rc_outer * 0.5f;
+          rc_inner = 0.0f;
         }
         find_f_and_fp_zbl(zizj, a_inv, rc_inner, rc_outer, d12, d12inv, f, fp);
       }