From 0d37dddc9e626dbd13de0a8e8eefe0ea4df5ad30 Mon Sep 17 00:00:00 2001
From: Axel Kohlmeyer <akohlmey@gmail.com>
Date: Wed, 28 Feb 2024 17:19:31 -0500
Subject: [PATCH] restore correct formatting to meam_force.cpp and port changes
 to KOKKOS

---
 src/KOKKOS/meam_force_kokkos.h                | 101 +++++++------
 src/MEAM/meam_force.cpp                       | 140 +++++++++---------
 .../tests/atomic-pair-meam_ms.yaml            | 138 ++++++++---------
 3 files changed, 191 insertions(+), 188 deletions(-)

diff --git a/src/KOKKOS/meam_force_kokkos.h b/src/KOKKOS/meam_force_kokkos.h
index 2f0c51dddb..6be5ff0016 100644
--- a/src/KOKKOS/meam_force_kokkos.h
+++ b/src/KOKKOS/meam_force_kokkos.h
@@ -605,6 +605,27 @@ KOKKOS_INLINE_FUNCTION void MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIG
             drho1mds2 *= -1;
             drho3mds1 *= -1;
             drho3mds2 *= -1;
+
+            t1i = 1.0;
+            t2i = 1.0;
+            t3i = 1.0;
+            t1j = 1.0;
+            t2j = 1.0;
+            t3j = 1.0;
+            dt1dr1 = 0.0;
+            dt1dr2 = 0.0;
+            dt2dr1 = 0.0;
+            dt2dr2 = 0.0;
+            dt3dr1 = 0.0;
+            dt3dr2 = 0.0;
+
+            // these formulae are simplifed by substituting t=1, dt=0 from above
+
+            drhods1 = d_dgamma1[i] * drho0ds1 + d_dgamma2[i]
+              * ((drho1ds1 - drho1mds1) + (drho2ds1 - drho2mds1) + (drho3ds1 - drho3mds1));
+            drhods2 = d_dgamma1[j] * drho0ds2 + d_dgamma2[j]
+              * ((drho1ds2 - drho1mds2) + (drho2ds2 - drho2mds2) + (drho3ds2 - drho3mds2));
+
           } else {
             drho1mds1 = 0.0;
             drho1mds2 = 0.0;
@@ -612,61 +633,49 @@ KOKKOS_INLINE_FUNCTION void MEAMKokkos<DeviceType>::operator()(TagMEAMForce<NEIG
             drho2mds2 = 0.0;
             drho3mds1 = 0.0;
             drho3mds2 = 0.0;
-          }
 
-          if (ialloy == 1) {
-            a1i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i, 0));
-            a1j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j, 0));
-            a2i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i, 1));
-            a2j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j, 1));
-            a3i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i, 2));
-            a3j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j, 2));
+            if (ialloy == 1) {
 
-            dt1ds1 = a1i * (t1mj - t1i * MathSpecialKokkos::square(t1mj));
-            dt1ds2 = a1j * (t1mi - t1j * MathSpecialKokkos::square(t1mi));
-            dt2ds1 = a2i * (t2mj - t2i * MathSpecialKokkos::square(t2mj));
-            dt2ds2 = a2j * (t2mi - t2j * MathSpecialKokkos::square(t2mi));
-            dt3ds1 = a3i * (t3mj - t3i * MathSpecialKokkos::square(t3mj));
-            dt3ds2 = a3j * (t3mi - t3j * MathSpecialKokkos::square(t3mi));
+              a1i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i, 0));
+              a1j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j, 0));
+              a2i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i, 1));
+              a2j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j, 1));
+              a3i = fdiv_zero_kk(rhoa0j, d_tsq_ave(i, 2));
+              a3j = fdiv_zero_kk(rhoa0i, d_tsq_ave(j, 2));
 
-          } else if (ialloy == 2) {
+              dt1ds1 = a1i * (t1mj - t1i * MathSpecialKokkos::square(t1mj));
+              dt1ds2 = a1j * (t1mi - t1j * MathSpecialKokkos::square(t1mi));
+              dt2ds1 = a2i * (t2mj - t2i * MathSpecialKokkos::square(t2mj));
+              dt2ds2 = a2j * (t2mi - t2j * MathSpecialKokkos::square(t2mi));
+              dt3ds1 = a3i * (t3mj - t3i * MathSpecialKokkos::square(t3mj));
+              dt3ds2 = a3j * (t3mi - t3j * MathSpecialKokkos::square(t3mi));
 
-            dt1ds1 = 0.0;
-            dt1ds2 = 0.0;
-            dt2ds1 = 0.0;
-            dt2ds2 = 0.0;
-            dt3ds1 = 0.0;
-            dt3ds2 = 0.0;
+            } else if (ialloy == 2) {
 
-          } else {
+              dt1ds1 = 0.0;
+              dt1ds2 = 0.0;
+              dt2ds1 = 0.0;
+              dt2ds2 = 0.0;
+              dt3ds1 = 0.0;
+              dt3ds2 = 0.0;
 
-            ai = 0.0;
-            if (!iszero_kk(d_rho0[i])) ai = rhoa0j / d_rho0[i];
-            aj = 0.0;
-            if (!iszero_kk(d_rho0[j])) aj = rhoa0i / d_rho0[j];
+            } else {
 
-            dt1ds1 = ai * (t1mj - t1i);
-            dt1ds2 = aj * (t1mi - t1j);
-            dt2ds1 = ai * (t2mj - t2i);
-            dt2ds2 = aj * (t2mi - t2j);
-            dt3ds1 = ai * (t3mj - t3i);
-            dt3ds2 = aj * (t3mi - t3j);
-          }
+              ai = 0.0;
+              if (!iszero_kk(d_rho0[i])) ai = rhoa0j / d_rho0[i];
+              aj = 0.0;
+              if (!iszero_kk(d_rho0[j])) aj = rhoa0i / d_rho0[j];
 
-          if (msmeamflag) {
+              dt1ds1 = ai * (t1mj - t1i);
+              dt1ds2 = aj * (t1mi - t1j);
+              dt2ds1 = ai * (t2mj - t2i);
+              dt2ds2 = aj * (t2mi - t2j);
+              dt3ds1 = ai * (t3mj - t3i);
+              dt3ds2 = aj * (t3mi - t3j);
+            }
+          
             drhods1 = d_dgamma1[i] * drho0ds1 +
-              d_dgamma2[i] * (dt1ds1 * d_rho1[i] + t1i * (drho1ds1 - drho1mds1) +
-                              dt2ds1 * d_rho2[i] + t2i * (drho2ds1 - drho2mds1) +
-                              dt3ds1 * d_rho3[i] + t3i * (drho3ds1 - drho3mds1)) -
-              d_dgamma3[i] * (shpi[0] * dt1ds1 + shpi[1] * dt2ds1 + shpi[2] * dt3ds1);
-            drhods2 = d_dgamma1[j] * drho0ds2 +
-              d_dgamma2[j] * (dt1ds2 * d_rho1[j] + t1j * (drho1ds2 - drho1mds2) +
-                              dt2ds2 * d_rho2[j] + t2j * (drho2ds2 - drho2mds2) +
-                              dt3ds2 * d_rho3[j] + t3j * (drho3ds2 - drho3mds2)) -
-              d_dgamma3[j] * (shpj[0] * dt1ds2 + shpj[1] * dt2ds2 + shpj[2] * dt3ds2);
-          } else {
-            drhods1 = d_dgamma1[i] * drho0ds1 +
-                d_dgamma2[i] *
+              d_dgamma2[i] *
                     (dt1ds1 * d_rho1[i] + t1i * drho1ds1 + dt2ds1 * d_rho2[i] + t2i * drho2ds1 +
                      dt3ds1 * d_rho3[i] + t3i * drho3ds1) -
                 d_dgamma3[i] * (shpi[0] * dt1ds1 + shpi[1] * dt2ds1 + shpi[2] * dt3ds1);
diff --git a/src/MEAM/meam_force.cpp b/src/MEAM/meam_force.cpp
index 1a2d947e6c..c24554307f 100644
--- a/src/MEAM/meam_force.cpp
+++ b/src/MEAM/meam_force.cpp
@@ -526,92 +526,86 @@ void MEAM::meam_force(int i, int eflag_global, int eflag_atom, int vflag_global,
           drho3ds1 = a3 * rhoa3j * arg1i3 - a3a * rhoa3j * arg3i3;
           drho3ds2 = a3 * rhoa3i * arg1j3 - a3a * rhoa3i * arg3j3;
 
-	  if (msmeamflag) {
+          if (msmeamflag) {
 
-	    drho1mds1 = a1 * rhoa1mj * arg1i1m;
-	    drho1mds2 = a1 * rhoa1mi * arg1j1m;
-	    drho2mds1 = a2 * rhoa2mj * arg1i2m - 2.0 / 3.0 * arho2mb[i] * rhoa2mj;
-	    drho2mds2 = a2 * rhoa2mi * arg1j2m - 2.0 / 3.0 * arho2mb[j] * rhoa2mi;
-	    drho3mds1 = a3 * rhoa3mj * arg1i3m - a3a * rhoa3mj * arg3i3m;
-	    drho3mds2 = a3 * rhoa3mi * arg1j3m - a3a * rhoa3mi * arg3j3m;
-	    drho1mds1 *= -1;
-	    drho1mds2 *= -1;
-	    drho3mds1 *= -1;
-	    drho3mds2 *= -1;
+            drho1mds1 = a1 * rhoa1mj * arg1i1m;
+            drho1mds2 = a1 * rhoa1mi * arg1j1m;
+            drho2mds1 = a2 * rhoa2mj * arg1i2m - 2.0 / 3.0 * arho2mb[i] * rhoa2mj;
+            drho2mds2 = a2 * rhoa2mi * arg1j2m - 2.0 / 3.0 * arho2mb[j] * rhoa2mi;
+            drho3mds1 = a3 * rhoa3mj * arg1i3m - a3a * rhoa3mj * arg3i3m;
+            drho3mds2 = a3 * rhoa3mi * arg1j3m - a3a * rhoa3mi * arg3j3m;
+            drho1mds1 *= -1;
+            drho1mds2 *= -1;
+            drho3mds1 *= -1;
+            drho3mds2 *= -1;
 
-	    t1i = 1.0;
-	    t2i = 1.0;
-	    t3i = 1.0;
-	    t1j = 1.0;
-	    t2j = 1.0;
-	    t3j = 1.0;
-	    dt1dr1 = 0.0;
-	    dt1dr2 = 0.0;
-	    dt2dr1 = 0.0;
-	    dt2dr2 = 0.0;
-	    dt3dr1 = 0.0;
-	    dt3dr2 = 0.0;
+            t1i = 1.0;
+            t2i = 1.0;
+            t3i = 1.0;
+            t1j = 1.0;
+            t2j = 1.0;
+            t3j = 1.0;
+            dt1dr1 = 0.0;
+            dt1dr2 = 0.0;
+            dt2dr1 = 0.0;
+            dt2dr2 = 0.0;
+            dt3dr1 = 0.0;
+            dt3dr2 = 0.0;
 
-	    // these formulae are simplifed by substituting t=1, dt=0 from above
+            // these formulae are simplifed by substituting t=1, dt=0 from above
 
-	    drhods1 = dgamma1[i] * drho0ds1 +
-	      dgamma2[i] * ((drho1ds1 - drho1mds1) +
-			    (drho2ds1 - drho2mds1) +
-			    (drho3ds1 - drho3mds1));
-	    drhods2 = dgamma1[j] * drho0ds2 +
-	      dgamma2[j] * ((drho1ds2 - drho1mds2) +
-			    (drho2ds2 - drho2mds2) +
-			    (drho3ds2 - drho3mds2));
-	  } else {
+            drhods1 = dgamma1[i] * drho0ds1 + dgamma2[i]
+              * ((drho1ds1 - drho1mds1) + (drho2ds1 - drho2mds1) + (drho3ds1 - drho3mds1));
+            drhods2 = dgamma1[j] * drho0ds2 + dgamma2[j]
+              * ((drho1ds2 - drho1mds2) + (drho2ds2 - drho2mds2) + (drho3ds2 - drho3mds2));
+          } else {
 
-	    drho1mds1 = 0.0;
-	    drho1mds2 = 0.0;
-	    drho2mds1 = 0.0;
-	    drho2mds2 = 0.0;
-	    drho3mds1 = 0.0;
-	    drho3mds2 = 0.0;
+            drho1mds1 = 0.0;
+            drho1mds2 = 0.0;
+            drho2mds1 = 0.0;
+            drho2mds2 = 0.0;
+            drho3mds1 = 0.0;
+            drho3mds2 = 0.0;
 
-	    if (ialloy == 1) {
+            if (ialloy == 1) {
 
-	      a1i = fdiv_zero(rhoa0j, tsq_ave[i][0]);
-	      a1j = fdiv_zero(rhoa0i, tsq_ave[j][0]);
-	      a2i = fdiv_zero(rhoa0j, tsq_ave[i][1]);
-	      a2j = fdiv_zero(rhoa0i, tsq_ave[j][1]);
-	      a3i = fdiv_zero(rhoa0j, tsq_ave[i][2]);
-	      a3j = fdiv_zero(rhoa0i, tsq_ave[j][2]);
+              a1i = fdiv_zero(rhoa0j, tsq_ave[i][0]);
+              a1j = fdiv_zero(rhoa0i, tsq_ave[j][0]);
+              a2i = fdiv_zero(rhoa0j, tsq_ave[i][1]);
+              a2j = fdiv_zero(rhoa0i, tsq_ave[j][1]);
+              a3i = fdiv_zero(rhoa0j, tsq_ave[i][2]);
+              a3j = fdiv_zero(rhoa0i, tsq_ave[j][2]);
 
-	      dt1ds1 = a1i * (t1mj - t1i * MathSpecial::square(t1mj));
-	      dt1ds2 = a1j * (t1mi - t1j * MathSpecial::square(t1mi));
-	      dt2ds1 = a2i * (t2mj - t2i * MathSpecial::square(t2mj));
-	      dt2ds2 = a2j * (t2mi - t2j * MathSpecial::square(t2mi));
-	      dt3ds1 = a3i * (t3mj - t3i * MathSpecial::square(t3mj));
-	      dt3ds2 = a3j * (t3mi - t3j * MathSpecial::square(t3mi));
+              dt1ds1 = a1i * (t1mj - t1i * MathSpecial::square(t1mj));
+              dt1ds2 = a1j * (t1mi - t1j * MathSpecial::square(t1mi));
+              dt2ds1 = a2i * (t2mj - t2i * MathSpecial::square(t2mj));
+              dt2ds2 = a2j * (t2mi - t2j * MathSpecial::square(t2mi));
+              dt3ds1 = a3i * (t3mj - t3i * MathSpecial::square(t3mj));
+              dt3ds2 = a3j * (t3mi - t3j * MathSpecial::square(t3mi));
 	      
-	    } else if (ialloy == 2) {
+            } else if (ialloy == 2) {
 
-	      dt1ds1 = 0.0;
-	      dt1ds2 = 0.0;
-	      dt2ds1 = 0.0;
-	      dt2ds2 = 0.0;
-	      dt3ds1 = 0.0;
-	      dt3ds2 = 0.0;
+              dt1ds1 = 0.0;
+              dt1ds2 = 0.0;
+              dt2ds1 = 0.0;
+              dt2ds2 = 0.0;
+              dt3ds1 = 0.0;
+              dt3ds2 = 0.0;
 
-	    } else {
+            } else {
 
-	      ai = 0.0;
-	      if (!iszero(rho0[i]))
-		ai = rhoa0j / rho0[i];
-	      aj = 0.0;
-	      if (!iszero(rho0[j]))
-		aj = rhoa0i / rho0[j];
+              ai = 0.0;
+              if (!iszero(rho0[i])) ai = rhoa0j / rho0[i];
+              aj = 0.0;
+              if (!iszero(rho0[j])) aj = rhoa0i / rho0[j];
 
-	      dt1ds1 = ai * (t1mj - t1i);
-	      dt1ds2 = aj * (t1mi - t1j);
-	      dt2ds1 = ai * (t2mj - t2i);
-	      dt2ds2 = aj * (t2mi - t2j);
-	      dt3ds1 = ai * (t3mj - t3i);
-	      dt3ds2 = aj * (t3mi - t3j);
-	    }
+              dt1ds1 = ai * (t1mj - t1i);
+              dt1ds2 = aj * (t1mi - t1j);
+              dt2ds1 = ai * (t2mj - t2i);
+              dt2ds2 = aj * (t2mi - t2j);
+              dt3ds1 = ai * (t3mj - t3i);
+              dt3ds2 = aj * (t3mi - t3j);
+            }
 
             drhods1 = dgamma1[i] * drho0ds1 +
               dgamma2[i] * (dt1ds1 * rho1[i] + t1i * drho1ds1 + dt2ds1 * rho2[i] + t2i * drho2ds1 +
diff --git a/unittest/force-styles/tests/atomic-pair-meam_ms.yaml b/unittest/force-styles/tests/atomic-pair-meam_ms.yaml
index e479514017..fff938d940 100644
--- a/unittest/force-styles/tests/atomic-pair-meam_ms.yaml
+++ b/unittest/force-styles/tests/atomic-pair-meam_ms.yaml
@@ -1,7 +1,7 @@
 ---
-lammps_version: 22 Dec 2022
+lammps_version: 7 Feb 2024
 tags: slow
-date_generated: Thu Jan 26 15:27:03 2023
+date_generated: Wed Feb 28 17:07:42 2024
 epsilon: 2.5e-12
 skip_tests:
 prerequisites: ! |
@@ -20,75 +20,75 @@ natoms: 32
 init_vdwl: 785.6030480758675
 init_coul: 0
 init_stress: ! |2-
-   3.3502530994900699e+03  3.6405858278699407e+03  3.6349804214165547e+03 -3.1609283411508039e+02 -7.9448207656135153e+01 -1.9854140603340727e+02
+   3.3484562777721521e+03  3.6420237714822438e+03  3.6353392995221716e+03 -3.1708756217128752e+02 -7.7972133915567312e+01 -1.9763732315997078e+02
 init_forces: ! |2
-    1  1.2872255079741514e+01 -7.5031848810810864e-01  4.5969595156096510e+01
-    2 -3.9028679722038632e+01 -1.5647800180326567e+02 -1.6643992152928173e+00
-    3 -6.1521549955194672e+01  2.6970968316419874e+02 -9.6866430262650326e+01
-    4  3.1462579880342336e+01  4.0240291291218455e+01  1.1654869213327775e+01
-    5  1.4859248182951113e+01 -3.4132880749392825e+01  6.7430378007130244e+01
-    6  6.4609571260694096e+00 -3.8973222482916441e+01 -2.8510000379627442e+01
-    7  7.8114612113500250e+00 -1.0421431668544374e+01 -4.2887607385766536e+01
-    8 -4.8934215863351795e+01 -6.3567347969802590e-01  1.1845972792272754e+02
-    9  9.4089549606898402e+01 -7.4342942103394511e+00  2.5331198575951383e+01
-   10  1.5130369934140692e+01 -5.9245630928969938e+01 -6.7469126603400198e+01
-   11 -2.5176547213746847e+01  1.1577205529172168e+02 -2.2897457133540517e+01
-   12  6.2237686199502349e+01  2.0501996047945163e+01 -2.8805091517252826e+01
-   13 -5.9438589221526925e+01  3.0453092653824072e+01 -1.9919245831196157e+01
-   14  6.9128305482543766e+01 -7.7400771634148342e+01  3.3376079908119145e+01
-   15 -4.9671207786831857e+01 -4.9520814527298228e+01  8.4325181097614305e+01
-   16 -1.1782591146017666e+01 -3.2478963020209051e+01  1.5503663677714293e+01
-   17  9.0881787245915220e+00  6.2377477671714963e+01 -4.0411006180232363e+01
-   18 -4.2285082775720454e+01  2.4883979527636967e+01 -4.4858149086530510e+00
-   19 -8.0259798420493979e+01  9.6356660229207137e+01  6.0543230952477984e+01
-   20  8.0924547938759346e+01  7.1034504027236025e+01 -7.1958482512489610e+01
-   21  1.0833434220705425e+02 -1.5973910256481020e+02 -2.5432700070393153e+01
-   22 -2.3754601906353900e+00  5.2216955012971823e+01  4.7112051341131576e+00
-   23 -2.7227169255996543e+01  8.1968603165764222e+01  4.6535834898716878e+01
-   24 -2.9230758067555616e+01  6.5909555829367733e+01 -2.8250697734131258e+01
-   25 -5.1310041582953993e+01 -3.0895272949222822e+01 -5.4271286813003794e+00
-   26  3.9605941911194620e+01 -5.5919050176828883e+01 -1.0209061328106253e+01
-   27  8.2934427989660890e+01  6.1956200199325636e+01  5.0072108788590960e+01
-   28 -7.8572755094413296e+01 -3.9613391730681300e+01 -2.6183413623428891e+00
-   29  6.9475725072041925e+01 -6.0535433603583563e+01 -1.4566536349135829e+01
-   30 -2.4347184151182930e+01 -1.9359391333689970e+02 -2.6718379302915952e+01
-   31  7.7351971629808688e+01 -7.0102650745312999e+01 -5.4615048867524763e+01
-   32 -1.5060591772899014e+02  8.4489763988097266e+01  2.9799482293372058e+01
-run_vdwl: 682.3107192428497
+    1  1.2671882952049245e+01 -1.3853231851077510e+00  4.5439363666101173e+01
+    2 -3.8831765890428208e+01 -1.5598031052421931e+02 -1.8130309648194238e+00
+    3 -6.1494363653409785e+01  2.6941705868913857e+02 -9.6911726427029521e+01
+    4  3.1464910628044116e+01  4.0207585968399570e+01  1.2103864047414767e+01
+    5  1.4903052489944621e+01 -3.4527783082194034e+01  6.6654211762662953e+01
+    6  5.5548661222686047e+00 -3.9623462470037410e+01 -2.8613497963820279e+01
+    7  8.0397023763303324e+00 -1.0757727989654303e+01 -4.3166301457121655e+01
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