From 03067d0059b6bc28f67b406e7175eb002cc2d37f Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 25 Jun 2025 18:47:23 -0400
Subject: [PATCH] promote constants to double to avoid float/double conversions

---
 src/EXTRA-PAIR/pair_dispersion_d3.cpp | 18 +++++++++---------
 1 file changed, 9 insertions(+), 9 deletions(-)

diff --git a/src/EXTRA-PAIR/pair_dispersion_d3.cpp b/src/EXTRA-PAIR/pair_dispersion_d3.cpp
index 1004a5f99a..1f849d6167 100644
--- a/src/EXTRA-PAIR/pair_dispersion_d3.cpp
+++ b/src/EXTRA-PAIR/pair_dispersion_d3.cpp
@@ -376,7 +376,7 @@ void PairDispersionD3::calc_coordination_number()
 
       double rr = sqrt(rsq);
       double rcov_ij = (rcov[itype] + rcov[jtype]) * autoang;
-      double cn_ij = 1.0f / (1.0f + expf(-K1 * ((rcov_ij / rr) - 1.0f)));
+      double cn_ij = 1.0 / (1.0 + expf(-K1 * ((rcov_ij / rr) - 1.0)));
 
       // update coordination number
       cn[i] += cn_ij;
@@ -403,7 +403,7 @@ double *PairDispersionD3::get_dC6(int iat, int jat, double cni, double cnj)
   double expterm, term;
   double num, den, d_num_i, d_num_j, d_den_i, d_den_j;
 
-  c6mem = -1.0e20f, r_save = 1.0e20f;
+  c6mem = -1.0e20, r_save = 1.0e20;
   num = 0;
   den = 0;
   d_num_i = 0;
@@ -509,7 +509,7 @@ void PairDispersionD3::compute(int eflag, int vflag)
       if (rsq < cutsq[type[i]][type[j]]) {
 
         double r = sqrt(rsq);
-        double r2inv = 1.0f / rsq;
+        double r2inv = 1.0 / rsq;
         double r6inv = r2inv * r2inv * r2inv;
         double r8inv = r2inv * r2inv * r2inv * r2inv;
         double r10inv = r2inv * r2inv * r2inv * r2inv * r2inv;
@@ -533,9 +533,9 @@ void PairDispersionD3::compute(int eflag, int vflag)
             double r0 = r / r0ab[type[i]][type[j]];
 
             t6 = pow(rs6 / r0, alpha6);
-            damp6 = 1.0f / (1.0f + 6.0f * t6);
+            damp6 = 1.0 / (1.0 + 6.0 * t6);
             t8 = pow(rs8 / r0, alpha8);
-            damp8 = 1.0f / (1.0f + 6.0f * t8);
+            damp8 = 1.0 / (1.0 + 6.0 * t8);
 
             e6 = C6 * damp6 * r6inv;
             e8 = C8 * damp8 * r8inv;
@@ -544,7 +544,7 @@ void PairDispersionD3::compute(int eflag, int vflag)
             tmp8 = 8 * s8 * C8 * r10inv * damp8;
 
             fpair1 = -tmp6 - tmp8;
-            fpair2 = tmp6 * alpha6 * t6 * damp6 + (3.0f / 4) * tmp8 * alpha8 * t8 * damp8;
+            fpair2 = tmp6 * alpha6 * t6 * damp6 + (3.0 / 4.0) * tmp8 * alpha8 * t8 * damp8;
 
             fpair = fpair1 + fpair2;
             fpair *= factor_lj;
@@ -555,9 +555,9 @@ void PairDispersionD3::compute(int eflag, int vflag)
             double r0 = r0ab[type[i]][type[j]];
 
             t6 = pow((r / (rs6 * r0)) + rs8 * r0, -alpha6);
-            damp6 = 1.0f / (1.0f + 6.0f * t6);
+            damp6 = 1.0 / (1.0 + 6.0 * t6);
             t8 = pow((r / r0) + rs8 * r0, -alpha8);
-            damp8 = 1.0f / (1.0f + 6.0f * t8);
+            damp8 = 1.0 / (1.0 + 6.0 * t8);
 
             e6 = C6 * damp6 * r6inv;
             e8 = C8 * damp8 * r8inv;
@@ -570,7 +570,7 @@ void PairDispersionD3::compute(int eflag, int vflag)
             double fp26 = tmp6 * alpha6 * t6 * damp6 * r / (r + rs6 * rs8 * r0 * r0);
             double fp28 = tmp8 * alpha8 * t8 * damp8 * r / (r + rs8 * r0 * r0);
 
-            fpair2 = fp26 + (3.0f / 4) * fp28;
+            fpair2 = fp26 + (3.0 / 4.0) * fp28;
 
             fpair = fpair1 + fpair2;
             fpair *= factor_lj;