[Backport from ReSpect] Fix initialization of explicit solvent from host

Interface parameters where not properly initialized when setting an explicit solvent
from an host program. This commit fixes this problem by providing (bogus) initialization
values for these, unused and unreachable (from host program input), parameters

(cherry picked from commit 999f7e50bc9eb0cc978480d662be3b4a471eb78c)

Author: robertodr

src/interface/Input.cpp

@@ -92,7 +92,7 @@ void Input::reader(const std::string & filename) {
     int nAtoms = int(spheresInput.size() / 4);
     for (int i = 0; i < nAtoms; ++i) {
       Eigen::Vector3d center;
-      center << spheresInput[j], spheresInput[j + 1], spheresInput[j + 2];
+      center = (Eigen::Vector3d() << spheresInput[j], spheresInput[j + 1], spheresInput[j + 2]).finished();
       Sphere sph(center, spheresInput[j + 3]);
       spheres_.push_back(sph);
       j += 4;
@@ -216,6 +216,16 @@ void Input::reader(const PCMInput & host_input) {
     derivativeOutsideType_ = detail::derivativeTraits("DERIVATIVE");
     epsilonStaticOutside_ = host_input.outside_epsilon;
     epsilonDynamicOutside_ = host_input.outside_epsilon;
+    // Initialize interface parameters with bogus values
+    epsilonStatic1_ = 0.0;
+    epsilonDynamic1_ = 0.0;
+    epsilonStatic2_ = 0.0;
+    epsilonDynamic2_ = 0.0;
+    center_ = 0.0;
+    width_ = 0.0;
+    origin_ = std::vector<double>(3, 0.0);
+    profileType_ = 0;
+    maxL_ = 0;
   } else { // This part must be reviewed!! Some data members are not initialized...
     // Just initialize the solvent object in this class
     hasSolvent_ = true;
@@ -232,6 +242,7 @@ void Input::reader(const PCMInput & host_input) {
     epsilonStaticOutside_ = solvent_.epsStatic;
     epsilonDynamicOutside_ = solvent_.epsDynamic;
   }
+
   integratorType_ = "COLLOCATION";
   integratorScaling_ = 1.07;
 
@@ -256,7 +267,7 @@ void Input::initMolecule() {
   Eigen::VectorXd charges = Eigen::VectorXd::Zero(nuclei);
   int j = 0;
   for (int i = 0; i < nuclei; ++i) {
-    centers.col(i) << geometry_[j], geometry_[j + 1], geometry_[j + 2];
+    centers.col(i) = (Eigen::Vector3d() << geometry_[j], geometry_[j + 1], geometry_[j + 2]).finished();
     charges(i) = geometry_[j + 3];
     j += 4;
   }
@@ -338,7 +349,7 @@ GreenData Input::outsideStaticGreenParams() const {
     retval.epsilon2 = epsilonStatic2_;
     retval.center = center_;
     retval.width = width_;
-    retval.origin << origin_[0], origin_[1], origin_[2];
+    retval.origin = (Eigen::Vector3d() << origin_[0], origin_[1], origin_[2]).finished();
     retval.maxL = maxL_;
   }
   return retval;
@@ -352,7 +363,7 @@ GreenData Input::outsideDynamicGreenParams() const {
     retval.epsilon2 = epsilonDynamic2_;
     retval.center = center_;
     retval.width = width_;
-    retval.origin << origin_[0], origin_[1], origin_[2];
+    retval.origin = (Eigen::Vector3d() << origin_[0], origin_[1], origin_[2]).finished();
     retval.maxL = maxL_;
   }
   return retval;