From 91ef7c22fa45f8553dc5d4d0c7f7bbbca3c48ab8 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Wed, 25 Jan 2023 15:29:13 -0500 Subject: [PATCH] reindent --- src/MEAM/meam_force.cpp | 64 ++++++++++++++++++++--------------------- 1 file changed, 32 insertions(+), 32 deletions(-) diff --git a/src/MEAM/meam_force.cpp b/src/MEAM/meam_force.cpp index 8d0ef861f7..e483676118 100644 --- a/src/MEAM/meam_force.cpp +++ b/src/MEAM/meam_force.cpp @@ -169,25 +169,25 @@ MEAM::meam_force(int i, int eflag_global, int eflag_atom, int vflag_global, int drhoa3mj = -this->beta3m_meam[eltj] * invrej * rhoa3mj; } - } else { - rhoa0j = rhoa0i; - drhoa0j = drhoa0i; - rhoa1j = rhoa1i; - drhoa1j = drhoa1i; - rhoa2j = rhoa2i; - drhoa2j = drhoa2i; - rhoa3j = rhoa3i; - drhoa3j = drhoa3i; + } else { + rhoa0j = rhoa0i; + drhoa0j = drhoa0i; + rhoa1j = rhoa1i; + drhoa1j = drhoa1i; + rhoa2j = rhoa2i; + drhoa2j = drhoa2i; + rhoa3j = rhoa3i; + drhoa3j = drhoa3i; - if (this->msmeamflag) { - rhoa1mj = rhoa1mi; - drhoa1mj = drhoa1mi; - rhoa2mj = rhoa2mi; - drhoa2mj = drhoa2mi; - rhoa3mj = rhoa3mi; - drhoa3mj = drhoa3mi; - } - } + if (this->msmeamflag) { + rhoa1mj = rhoa1mi; + drhoa1mj = drhoa1mi; + rhoa2mj = rhoa2mi; + drhoa2mj = drhoa2mi; + rhoa3mj = rhoa3mi; + drhoa3mj = drhoa3mi; + } + } const double t1mi = this->t1_meam[elti]; const double t2mi = this->t2_meam[elti]; @@ -352,8 +352,8 @@ MEAM::meam_force(int i, int eflag_global, int eflag_atom, int vflag_global, int drho2mdrm1[m] = 0.0; drho2mdrm2[m] = 0.0; for (n = 0; n < 3; n++) { - drho2mdrm1[m] = drho2mdrm1[m] + arho2m[i][this->vind2D[m][n]] * delij[n]; - drho2mdrm2[m] = drho2mdrm2[m] - arho2m[j][this->vind2D[m][n]] * delij[n]; + drho2mdrm1[m] += arho2m[i][this->vind2D[m][n]] * delij[n]; + drho2mdrm2[m] -= arho2m[j][this->vind2D[m][n]] * delij[n]; } drho2mdrm1[m] = a2 * rhoa2mj * drho2mdrm1[m]; drho2mdrm2[m] = -a2 * rhoa2mi * drho2mdrm2[m]; @@ -376,10 +376,10 @@ MEAM::meam_force(int i, int eflag_global, int eflag_atom, int vflag_global, int nv2 = 0; for (n = 0; n < 3; n++) { for (p = n; p < 3; p++) { - arg = delij[n] * delij[p] * this->v2D[nv2]; - drho3mdrm1[m] = drho3mdrm1[m] + arho3m[i][this->vind3D[m][n][p]] * arg; - drho3mdrm2[m] = drho3mdrm2[m] + arho3m[j][this->vind3D[m][n][p]] * arg; - nv2 = nv2 + 1; + arg = delij[n] * delij[p] * this->v2D[nv2]; + drho3mdrm1[m] += arho3m[i][this->vind3D[m][n][p]] * arg; + drho3mdrm2[m] += arho3m[j][this->vind3D[m][n][p]] * arg; + nv2 = nv2 + 1; } } drho3mdrm1[m] = (a3 * drho3mdrm1[m] - a3a * arho3mb[i][m]) * rhoa3mj; @@ -473,15 +473,15 @@ MEAM::meam_force(int i, int eflag_global, int eflag_atom, int vflag_global, int if (this->msmeamflag){ drhodr1 = dgamma1[i] * drho0dr1 + - dgamma2[i] * (dt1dr1 * rho1[i] + t1i * (drho1dr1 - drho1mdr1) + - dt2dr1 * rho2[i] + t2i * (drho2dr1 - drho2mdr1) + - dt3dr1 * rho3[i] + t3i * (drho3dr1 - drho3mdr1)) - - dgamma3[i] * (shpi[0] * dt1dr1 + shpi[1] * dt2dr1 + shpi[2] * dt3dr1); + dgamma2[i] * (dt1dr1 * rho1[i] + t1i * (drho1dr1 - drho1mdr1) + + dt2dr1 * rho2[i] + t2i * (drho2dr1 - drho2mdr1) + + dt3dr1 * rho3[i] + t3i * (drho3dr1 - drho3mdr1)) - + dgamma3[i] * (shpi[0] * dt1dr1 + shpi[1] * dt2dr1 + shpi[2] * dt3dr1); drhodr2 = dgamma1[j] * drho0dr2 + - dgamma2[j] * (dt1dr2 * rho1[j] + t1j * (drho1dr2 - drho1mdr2) + - dt2dr2 * rho2[j] + t2j * (drho2dr2 - drho2mdr2) + - dt3dr2 * rho3[j] + t3j * (drho3dr2 - drho3mdr2)) - - dgamma3[j] * (shpj[0] * dt1dr2 + shpj[1] * dt2dr2 + shpj[2] * dt3dr2); + dgamma2[j] * (dt1dr2 * rho1[j] + t1j * (drho1dr2 - drho1mdr2) + + dt2dr2 * rho2[j] + t2j * (drho2dr2 - drho2mdr2) + + dt3dr2 * rho3[j] + t3j * (drho3dr2 - drho3mdr2)) - + dgamma3[j] * (shpj[0] * dt1dr2 + shpj[1] * dt2dr2 + shpj[2] * dt3dr2); for (m = 0; m < 3; m++) { drhodrm1[m] = 0.0; drhodrm2[m] = 0.0;