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/*
 * Copyright 2009-2018 The VOTCA Development Team (http://www.votca.org)
 *
 * Licensed under the Apache License, Version 2.0 (the "License");
 * you may not use this file except in compliance with the License.
 *
 *     http://www.apache.org/licenses/LICENSE-2.0
 *
 * Unless required by applicable law or agreed to in writing, software
 * distributed under the License is distributed on an "AS IS" BASIS,
 * WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
 * See the License for the specific language governing permissions and
 * limitations under the License.
 *
 */
#define BOOST_TEST_MAIN

#define BOOST_TEST_MODULE diis_test
#include <boost/test/unit_test.hpp>
#include <votca/xtp/diis.h>


using namespace votca::xtp;

BOOST_AUTO_TEST_SUITE(diis_test)

BOOST_AUTO_TEST_CASE(coeffs_test) {
  
  
  DIIS diis;
  diis.setHistLength(5);
  
  
  Eigen::MatrixXd error1=Eigen::MatrixXd::Zero(17,17);
  error1<<-5.72459e-17,0.421271,1.16054e-12,9.88822e-13,1.10962e-12,0.50196,4.5521e-13,3.66001e-13,4.25776e-13,0.156112,0.166066,0.156112,0.166066,0.156112,0.166066,0.156112,0.166066,
-0.421271,-2.498e-16,-2.92683e-14,-5.89528e-14,-4.81698e-14,1.26589,-5.89129e-14,-1.95411e-13,-1.22952e-13,0.472946,0.397505,0.472946,0.397505,0.472946,0.397505,0.472946,0.397505,
-1.16054e-12,2.93376e-14,7.63278e-17,5.97439e-15,-1.8735e-15,1.05584e-13,1.38874,-1.91427e-14,-4.33134e-14,0.545347,0.178966,0.545347,0.178966,-0.545347,-0.178966,-0.545347,-0.178966,
-9.88848e-13,5.89806e-14,-5.94663e-15,1.249e-16,-4.3715e-16,-1.95607e-14,-3.9491e-14,1.38874,1.69812e-14,0.545347,0.178966,-0.545347,-0.178966,-0.545347,-0.178966,0.545347,0.178966,
-1.10963e-12,4.82947e-14,1.85268e-15,3.88578e-16,-1.52656e-16,5.73395e-14,-4.0223e-14,1.68242e-14,1.38874,0.545347,0.178966,-0.545347,-0.178966,0.545347,0.178966,-0.545347,-0.178966,
-0.50196,-1.26589,-1.05749e-13,1.94844e-14,-5.73985e-14,1.16573e-15,-8.18512e-14,-1.13382e-13,-9.86849e-14,0.0944269,-0.025375,0.0944269,-0.025375,0.0944269,-0.025375,0.0944269,-0.025375,
-4.55275e-13,5.82867e-14,-1.38874,3.91354e-14,4.02456e-14,8.18512e-14,-1.249e-16,4.88498e-15,-1.33227e-15,-0.0078462,-0.0361018,-0.0078462,-0.0361018,0.0078462,0.0361018,0.0078462,0.0361018,
-3.65957e-13,1.95843e-13,1.92624e-14,-1.38874,-1.68754e-14,1.13132e-13,-4.89886e-15,-2.15106e-16,8.67362e-16,-0.0078462,-0.0361018,0.0078462,0.0361018,0.0078462,0.0361018,-0.0078462,-0.0361018,
-4.25771e-13,1.2268e-13,4.34097e-14,-1.68199e-14,-1.38874,9.85184e-14,1.2837e-15,-8.67362e-16,4.85723e-17,-0.0078462,-0.0361018,0.0078462,0.0361018,-0.0078462,-0.0361018,0.0078462,0.0361018,
-0.156112,-0.472946,-0.545347,-0.545347,-0.545347,-0.0944269,0.0078462,0.0078462,0.0078462,7.71952e-17,-0.0786286,-2.91807e-14,-0.0259657,-2.69637e-14,-0.0259657,-2.87721e-14,-0.0259657,
-0.166066,-0.397505,-0.178966,-0.178966,-0.178966,0.025375,0.0361018,0.0361018,0.0361018,0.0786286,-2.34188e-17,0.0259657,-2.7949e-14,0.0259657,-2.46756e-14,0.0259657,-2.28238e-14,
-0.156112,-0.472946,-0.545347,0.545347,0.545347,-0.0944269,0.0078462,-0.0078462,-0.0078462,2.91954e-14,-0.0259657,-7.80626e-18,-0.0786286,9.72313e-15,-0.0259657,7.13839e-15,-0.0259657,
-0.166066,-0.397505,-0.178966,0.178966,0.178966,0.025375,0.0361018,-0.0361018,-0.0361018,0.0259657,2.8047e-14,0.0786286,-5.46438e-17,0.0259657,4.62737e-15,0.0259657,6.36297e-15,
-0.156112,-0.472946,0.545347,0.545347,-0.545347,-0.0944269,-0.0078462,-0.0078462,0.0078462,2.69862e-14,-0.0259657,-9.70144e-15,-0.0259657,5.20417e-18,-0.0786286,1.13156e-14,-0.0259657,
-0.166066,-0.397505,0.178966,0.178966,-0.178966,0.025375,-0.0361018,-0.0361018,0.0361018,0.0259657,2.46097e-14,0.0259657,-4.60656e-15,0.0786286,4.85723e-17,0.0259657,2.6641e-15,
-0.156112,-0.472946,0.545347,-0.545347,0.545347,-0.0944269,-0.0078462,0.0078462,-0.0078462,2.87617e-14,-0.0259657,-7.16094e-15,-0.0259657,-1.12965e-14,-0.0259657,-8.32667e-17,-0.0786286,
-0.166066,-0.397505,0.178966,-0.178966,0.178966,0.025375,-0.0361018,0.0361018,-0.0361018,0.0259657,2.28706e-14,0.0259657,-6.32827e-15,0.0259657,-2.65066e-15,0.0786286,-1.11022e-16;
  
  
  diis.Update(0,error1);
         
  Eigen::MatrixXd error2=Eigen::MatrixXd::Zero(17,17);
  error2<<-2.51535e-17,0.205521,8.26338e-13,7.18129e-13,7.93573e-13,0.243239,3.58892e-13,3.05159e-13,3.40282e-13,0.0733301,0.0756726,0.0733301,0.0756726,0.0733301,0.0756726,0.0733301,0.0756726,
-0.205521,-9.71445e-17,-7.9152e-14,-9.96217e-14,-9.34253e-14,0.606644,-7.45523e-14,-1.49427e-13,-1.09844e-13,0.21304,0.159214,0.21304,0.159214,0.21304,0.159214,0.21304,0.159214,
-8.26348e-13,7.9152e-14,1.249e-16,3.32373e-15,-1.08941e-15,1.72229e-13,0.665049,-6.61657e-13,-6.73987e-13,0.250896,0.0655191,0.250896,0.0655191,-0.250896,-0.0655191,-0.250896,-0.0655191,
-7.1813e-13,9.96356e-14,-3.32026e-15,2.08167e-17,-3.22659e-16,9.39544e-14,-6.74565e-13,0.665049,-6.42454e-13,0.250896,0.0655191,-0.250896,-0.0655191,-0.250896,-0.0655191,0.250896,0.0655191,
-7.93567e-13,9.34634e-14,1.09635e-15,2.98372e-16,-1.73472e-17,1.37192e-13,-6.70585e-13,-6.42393e-13,0.665049,0.250896,0.0655191,-0.250896,-0.0655191,0.250896,0.0655191,-0.250896,-0.0655191,
-0.243239,-0.606644,-1.72307e-13,-9.39249e-14,-1.37251e-13,1.11022e-16,-1.91423e-13,-2.08285e-13,-1.98681e-13,0.0367454,-0.0343107,0.0367454,-0.0343107,0.0367454,-0.0343107,0.0367454,-0.0343107,
-3.5888e-13,7.43294e-14,-0.665049,6.74599e-13,6.70575e-13,1.91534e-13,2.08167e-17,3.94129e-15,-1.67921e-15,-0.00308388,-0.0257548,-0.00308388,-0.0257548,0.00308388,0.0257548,0.00308388,0.0257548,
-3.052e-13,1.49269e-13,6.61554e-13,-0.665049,6.42431e-13,2.08396e-13,-3.92394e-15,0,3.33067e-16,-0.00308388,-0.0257548,0.00308388,0.0257548,0.00308388,0.0257548,-0.00308388,-0.0257548,
-3.40381e-13,1.09607e-13,6.74016e-13,6.42403e-13,-0.665049,1.98716e-13,1.68268e-15,-3.43475e-16,2.42861e-17,-0.00308388,-0.0257548,0.00308388,0.0257548,-0.00308388,-0.0257548,0.00308388,0.0257548,
-0.0733301,-0.21304,-0.250896,-0.250896,-0.250896,-0.0367454,0.00308388,0.00308388,0.00308388,-1.38778e-17,-0.0654894,8.63571e-13,-0.00963694,8.65418e-13,-0.00963694,8.64126e-13,-0.00963694,
-0.0756726,-0.159214,-0.0655191,-0.0655191,-0.0655191,0.0343107,0.0257548,0.0257548,0.0257548,0.0654894,1.36609e-17,0.00963694,-1.09752e-12,0.00963694,-1.09576e-12,0.00963694,-1.09277e-12,
-0.0733301,-0.21304,-0.250896,0.250896,0.250896,-0.0367454,0.00308388,-0.00308388,-0.00308388,-8.63565e-13,-0.00963694,4.33681e-18,-0.0654894,6.12054e-15,-0.00963694,4.83207e-15,-0.00963694,
-0.0756726,-0.159214,-0.0655191,0.0655191,0.0655191,0.0343107,0.0257548,-0.0257548,-0.0257548,0.00963694,1.09758e-12,0.0654894,-1.27936e-17,0.00963694,2.65369e-15,0.00963694,5.03937e-15,
-0.0733301,-0.21304,0.250896,0.250896,-0.250896,-0.0367454,-0.00308388,-0.00308388,0.00308388,-8.65396e-13,-0.00963694,-6.11273e-15,-0.00963694,-3.90313e-18,-0.0654894,7.43416e-15,-0.00963694,
-0.0756726,-0.159214,0.0655191,0.0655191,-0.0655191,0.0343107,-0.0257548,-0.0257548,0.0257548,0.00963694,1.09579e-12,0.00963694,-2.69272e-15,0.0654894,-5.5728e-17,0.00963694,4.17331e-15,
-0.0733301,-0.21304,0.250896,-0.250896,0.250896,-0.0367454,-0.00308388,0.00308388,-0.00308388,-8.64107e-13,-0.00963694,-4.83988e-15,-0.00963694,-7.43156e-15,-0.00963694,2.77556e-17,-0.0654894,
-0.0756726,-0.159214,0.0655191,-0.0655191,0.0655191,0.0343107,-0.0257548,0.0257548,-0.0257548,0.00963694,1.09275e-12,0.00963694,-5.06886e-15,0.00963694,-4.19456e-15,0.0654894,-4.16334e-17;
   diis.Update(0,error2);     
  Eigen::MatrixXd error3=Eigen::MatrixXd::Zero(17,17);
  error3<<-3.36103e-18,0.0621516,3.52141e-13,3.02803e-13,3.38022e-13,0.0659688,6.75571e-14,4.8904e-14,6.22049e-14,0.0121774,0.00560933,0.0121774,0.00560933,0.0121774,0.00560933,0.0121774,0.00560933,
-0.0621516,-2.68882e-17,2.47372e-14,1.22198e-14,1.69188e-14,0.157095,-3.08916e-13,-3.27307e-13,-3.19507e-13,0.0177149,-0.0330234,0.0177149,-0.0330234,0.0177149,-0.0330234,0.0177149,-0.0330234,
-3.52141e-13,-2.47368e-14,-4.87891e-18,1.22461e-15,-5.48932e-16,-8.17619e-14,0.160239,-3.19182e-13,-3.18678e-13,0.0348853,-0.0441531,0.0348853,-0.0441531,-0.0348853,0.0441531,-0.0348853,0.0441531,
-3.02802e-13,-1.22209e-14,-1.22417e-15,-1.11673e-17,-1.76617e-16,-1.11732e-13,-3.24306e-13,0.160239,-3.10646e-13,0.0348853,-0.0441531,-0.0348853,0.0441531,-0.0348853,0.0441531,0.0348853,-0.0441531,
-3.3802e-13,-1.69193e-14,5.48281e-16,1.7705e-16,-5.74627e-18,-9.82686e-14,-3.17277e-13,-3.10976e-13,0.160239,0.0348853,-0.0441531,-0.0348853,0.0441531,0.0348853,-0.0441531,-0.0348853,0.0441531,
-0.0659688,-0.157095,8.17558e-14,1.11734e-13,9.82721e-14,2.77556e-17,-9.99374e-14,-9.87196e-14,-9.73423e-14,-0.0176436,-0.0598529,-0.0176436,-0.0598529,-0.0176436,-0.0598529,-0.0176436,-0.0598529,
-6.75501e-14,3.08913e-13,-0.160239,3.24307e-13,3.17276e-13,9.99478e-14,-3.46945e-18,1.86136e-15,1.04604e-15,-0.00608808,-0.0306018,-0.00608808,-0.0306018,0.00608808,0.0306018,0.00608808,0.0306018,
-4.89123e-14,3.27315e-13,3.19187e-13,-0.160239,3.10973e-13,9.87127e-14,-1.85789e-15,0,5.20417e-16,-0.00608808,-0.0306018,0.00608808,0.0306018,0.00608808,0.0306018,-0.00608808,-0.0306018,
-6.22072e-14,3.19505e-13,3.18679e-13,3.10642e-13,-0.160239,9.73388e-14,-1.04777e-15,-5.11743e-16,-2.77556e-17,-0.00608808,-0.0306018,0.00608808,0.0306018,-0.00608808,-0.0306018,0.00608808,0.0306018,
-0.0121774,-0.0177149,-0.0348853,-0.0348853,-0.0348853,0.0176436,0.00608808,0.00608808,0.00608808,-2.19551e-18,-0.0562084,5.60581e-13,0.00673288,5.6097e-13,0.00673288,5.59758e-13,0.00673288,
-0.00560933,0.0330234,0.0441531,0.0441531,0.0441531,0.0598529,0.0306018,0.0306018,0.0306018,0.0562084,3.90313e-18,-0.00673288,-6.01511e-13,-0.00673288,-6.01863e-13,-0.00673288,-6.01939e-13,
-0.0121774,-0.0177149,-0.0348853,0.0348853,0.0348853,0.0176436,0.00608808,-0.00608808,-0.00608808,-5.60582e-13,0.00673288,-1.61275e-18,-0.0562084,2.81444e-15,0.00673288,1.93855e-15,0.00673288,
-0.00560933,0.0330234,0.0441531,-0.0441531,-0.0441531,0.0598529,0.0306018,-0.0306018,-0.0306018,-0.00673288,6.01547e-13,0.0562084,-9.54098e-18,-0.00673288,1.00874e-15,-0.00673288,1.74513e-15,
-0.0121774,-0.0177149,0.0348853,0.0348853,-0.0348853,0.0176436,-0.00608808,-0.00608808,0.00608808,-5.6097e-13,0.00673288,-2.8151e-15,0.00673288,3.86247e-18,-0.0562084,4.46409e-15,0.00673288,
-0.00560933,0.0330234,-0.0441531,-0.0441531,0.0441531,0.0598529,-0.0306018,-0.0306018,0.0306018,-0.00673288,6.01854e-13,-0.00673288,-9.97032e-16,0.0562084,1.17094e-17,-0.00673288,-5.82867e-16,
-0.0121774,-0.0177149,0.0348853,-0.0348853,0.0348853,0.0176436,-0.00608808,0.00608808,-0.00608808,-5.59759e-13,0.00673288,-1.94007e-15,0.00673288,-4.46323e-15,0.00673288,0,-0.0562084,
-0.00560933,0.0330234,-0.0441531,0.0441531,-0.0441531,0.0598529,-0.0306018,0.0306018,-0.0306018,-0.00673288,6.01939e-13,-0.00673288,-1.73819e-15,-0.00673288,5.82867e-16,0.0562084,-2.77556e-17;
 diis.Update(0,error3);     
Eigen::VectorXd Coeffs=diis.CalcCoeff();  

Eigen::VectorXd Ref=Eigen::VectorXd::Zero(3);
Ref<<-2.18111,4.98827,-1.80716;
  
   



bool check_diis=Coeffs.isApprox(Ref,0.00001);
  
BOOST_CHECK_EQUAL(check_diis, 1);

}

BOOST_AUTO_TEST_SUITE_END()