85 lines
2.7 KiB
Diff
85 lines
2.7 KiB
Diff
diff --git a/CMakeLists.txt b/CMakeLists.txt
|
|
index 71f2601c2..b35b5a89a 100644
|
|
--- a/CMakeLists.txt
|
|
+++ b/CMakeLists.txt
|
|
@@ -110,7 +110,7 @@ find_package(Boost 1.71.0 REQUIRED
|
|
COMPONENTS program_options filesystem regex timer)
|
|
set_package_properties(Boost PROPERTIES TYPE REQUIRED PURPOSE "Extended C++ libraries")
|
|
|
|
-find_package(Eigen3 3.3.0 NO_MODULE REQUIRED)
|
|
+find_package(Eigen3 NO_MODULE REQUIRED)
|
|
set_package_properties(Eigen3 PROPERTIES TYPE REQUIRED PURPOSE "C++ vector data structures")
|
|
message(STATUS "Found Eigen3: ${Eigen3_DIR}")
|
|
|
|
diff --git a/xtp/include/votca/xtp/glink.h b/xtp/include/votca/xtp/glink.h
|
|
index 4b6887228..3e50c8e3f 100644
|
|
--- a/xtp/include/votca/xtp/glink.h
|
|
+++ b/xtp/include/votca/xtp/glink.h
|
|
@@ -19,6 +19,9 @@
|
|
#ifndef VOTCA_XTP_GLINK_H
|
|
#define VOTCA_XTP_GLINK_H
|
|
|
|
+// Standard includes
|
|
+#include <cassert>
|
|
+
|
|
// Local VOTCA includes
|
|
#include "eigen.h"
|
|
|
|
diff --git a/xtp/include/votca/xtp/openmp_cuda.h b/xtp/include/votca/xtp/openmp_cuda.h
|
|
index 53d9052c2..bc78b752b 100644
|
|
--- a/xtp/include/votca/xtp/openmp_cuda.h
|
|
+++ b/xtp/include/votca/xtp/openmp_cuda.h
|
|
@@ -21,6 +21,9 @@
|
|
#ifndef VOTCA_XTP_OPENMP_CUDA_H
|
|
#define VOTCA_XTP_OPENMP_CUDA_H
|
|
|
|
+// Standard includes
|
|
+#include <cassert>
|
|
+
|
|
// Local VOTCA includes
|
|
#include "eigen.h"
|
|
|
|
diff --git a/xtp/include/votca/xtp/qmstate.h b/xtp/include/votca/xtp/qmstate.h
|
|
index c616239b6..e2e0ecabf 100644
|
|
--- a/xtp/include/votca/xtp/qmstate.h
|
|
+++ b/xtp/include/votca/xtp/qmstate.h
|
|
@@ -22,6 +22,7 @@
|
|
#define VOTCA_XTP_QMSTATE_H
|
|
|
|
// Standard includes
|
|
+#include <cassert>
|
|
#include <string>
|
|
|
|
// VOTCA includes
|
|
diff --git a/xtp/src/libxtp/espfit.cc b/xtp/src/libxtp/espfit.cc
|
|
index acaf44630..47d3ecdbe 100644
|
|
--- a/xtp/src/libxtp/espfit.cc
|
|
+++ b/xtp/src/libxtp/espfit.cc
|
|
@@ -192,9 +192,15 @@ StaticSegment Espfit::FitPartialCharges(const Orbitals& orbitals,
|
|
<< flush;
|
|
Eigen::VectorXd charges;
|
|
if (do_svd_) {
|
|
+#if EIGEN_VERSION_AT_LEAST(3,5,0)
|
|
+ Eigen::JacobiSVD<Eigen::MatrixXd, Eigen::ComputeThinU | Eigen::ComputeThinV> svd;
|
|
+ svd.setThreshold(conditionnumber_);
|
|
+ svd.compute(Amat);
|
|
+#else
|
|
Eigen::JacobiSVD<Eigen::MatrixXd> svd;
|
|
svd.setThreshold(conditionnumber_);
|
|
svd.compute(Amat, Eigen::ComputeThinU | Eigen::ComputeThinV);
|
|
+#endif
|
|
charges = svd.solve(Bvec);
|
|
XTP_LOG(Log::info, log_) << TimeStamp() << " SVD Done. " << flush;
|
|
if ((Bvec.size() - svd.nonzeroSingularValues()) != 0) {
|
|
diff --git a/xtp/src/libxtp/symmetric_matrix.cc b/xtp/src/libxtp/symmetric_matrix.cc
|
|
index e48593113..e2eac3c87 100644
|
|
--- a/xtp/src/libxtp/symmetric_matrix.cc
|
|
+++ b/xtp/src/libxtp/symmetric_matrix.cc
|
|
@@ -18,6 +18,7 @@
|
|
*/
|
|
|
|
// Standard includes
|
|
+#include <cassert>
|
|
#include <iostream>
|
|
|
|
// Local VOTCA includes
|