[pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

Author: pre-commit-ci[bot]

app/main.cpp

@@ -96,7 +96,7 @@ void help() {
 
    <file> is a valid xmol file (coordinates in Ångström).
    (Turbomole coordinate file (coordinates in Bohr) not yet supported!)
-   
+
 
    Options:
 
@@ -146,7 +146,8 @@ int main(int argc, char **argv) {
   } else if (args.getflag("-f")) {
     func = args.getopt("-f");
   } else {
-    printf("WARNING: No functional given (via '--func'). Defaulting to PBE.\n\n"
+    printf(
+      "WARNING: No functional given (via '--func'). Defaulting to PBE.\n\n"
     );
     func = "pbe";
   }

include/dftd_cblas.h

@@ -1,13 +1,16 @@
 /*
  * This file contains code adapted from the ORCA quantum chemistry program.
- * ORCA is developed by the group of Prof. Frank Neese at the Max-Planck-Institut für Kohlenforschung,
- * Mülheim an der Ruhr and FAccTs GmbH. ORCA is licensed by the Max-Planck-Institut für Kohlenforschung and FAccTs GmbH.
+ * ORCA is developed by the group of Prof. Frank Neese at the
+ * Max-Planck-Institut für Kohlenforschung, Mülheim an der Ruhr and FAccTs GmbH.
+ * ORCA is licensed by the Max-Planck-Institut für Kohlenforschung and FAccTs
+ * GmbH.
  *
- * The inclusion of ORCA code in this file has been done with the explicit permission
- * of the ORCA developers.
+ * The inclusion of ORCA code in this file has been done with the explicit
+ * permission of the ORCA developers.
  *
- * For reuse or licensing of this code, please contact the ORCA team at the Max-Planck-Institut
- * für Kohlenforschung (https://orcaforum.kofo.mpg.de/) or FAccTs GmbH (https://www.faccts.de/).
+ * For reuse or licensing of this code, please contact the ORCA team at the
+ * Max-Planck-Institut für Kohlenforschung (https://orcaforum.kofo.mpg.de/) or
+ * FAccTs GmbH (https://www.faccts.de/).
  */
 #pragma once
 
@@ -35,8 +38,8 @@ inline int BLAS_Add_Mat_x_Vec(
   bool Transpose,
   double alpha
 ) {
-    if (Transpose) {
-      if (A.cols == C.N && A.rows == V.N) {
+  if (Transpose) {
+    if (A.cols == C.N && A.rows == V.N) {
       cblas_dgemv(
         CblasRowMajor,
         CblasTrans,
@@ -54,7 +57,7 @@ inline int BLAS_Add_Mat_x_Vec(
       return EXIT_SUCCESS;
     };
   } else {
-      if (A.rows == C.N && A.cols == V.N) {
+    if (A.rows == C.N && A.cols == V.N) {
       cblas_dgemv(
         CblasRowMajor,
         CblasNoTrans,
@@ -220,9 +223,9 @@ inline int BLAS_InvertMatrix(TMatrix<double> &a) {
     (lapack_int)a.cols,
     ipiv
   );
-  if (info != 0) { 
+  if (info != 0) {
     delete[] ipiv;
-    return EXIT_FAILURE; 
+    return EXIT_FAILURE;
   }
 
   // Inverse of an LU-factored general matrix