Merge pull request #731 from votca/sigma_factory

made the choice of sigma a factory

CHANGELOG.rst

@@ -47,6 +47,7 @@ Version 2022-dev
 -  overhaul complete option handling (#704)
 -  Fixed exciton options checking (#726)
 -  added basis gpu runner and test to suite (#725)
+-  turned sigma choice into a factory (#731)
 
 Version 2021.2 (released XX.07.21)
 ==================================

include/votca/xtp/sigmafactory.h

@@ -0,0 +1,54 @@
+/*
+ *            Copyright 2009-2021 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.
+ * You may obtain a copy of the License at
+ *
+ *              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.
+ *
+ */
+
+#pragma once
+
+#ifndef VOTCA_XTP_SIGMAFACTORY_H
+#define VOTCA_XTP_SIGMAFACTORY_H
+
+// VOTCA includes
+#include <votca/tools/objectfactory.h>
+
+// Local VOTCA includes
+#include "sigma_base.h"
+#include "votca/xtp/rpa.h"
+#include "votca/xtp/threecenter.h"
+
+namespace votca {
+namespace xtp {
+
+class SigmaFactory : public tools::ObjectFactory<std::string, Sigma_base,
+                                                 TCMatrix_gwbse &, RPA &> {
+ private:
+  SigmaFactory() = default;
+
+ public:
+  static void RegisterAll(void);
+  friend SigmaFactory &Sigma();
+};
+
+inline SigmaFactory &Sigma() {
+  static SigmaFactory instance_;
+  return instance_;
+}
+
+}  // namespace xtp
+}  // namespace votca
+
+#endif  // VOTCA_XTP_SIGMAFACTORY_H

src/libxtp/factories/sigmafactory.cc

@@ -0,0 +1,38 @@
+
+/*
+ *            Copyright 2009-2021 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.
+ * You may obtain a copy of the License at
+ *
+ *              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.
+ *
+ */
+
+// Local VOTCA includes
+#include <votca/xtp/sigmafactory.h>
+
+// Local private VOTCA includes
+#include "self_energy_evaluators/sigma_cda.h"
+#include "self_energy_evaluators/sigma_exact.h"
+#include "self_energy_evaluators/sigma_ppm.h"
+
+namespace votca {
+namespace xtp {
+
+void SigmaFactory::RegisterAll(void) {
+  Sigma().Register<Sigma_CDA>("cda");
+  Sigma().Register<Sigma_Exact>("exact");
+  Sigma().Register<Sigma_PPM>("ppm");
+}
+}  // namespace xtp
+}  // namespace votca

src/libxtp/gwbse/gw.cc

@@ -1,5 +1,5 @@
 /*
- *            Copyright 2009-2020 The VOTCA Development Team
+ *            Copyright 2009-2021 The VOTCA Development Team
  *                       (http://www.votca.org)
  *
  *      Licensed under the Apache License, Version 2.0 (the "License")
@@ -27,24 +27,17 @@
 #include "votca/xtp/gw.h"
 #include "votca/xtp/newton_rapson.h"
 #include "votca/xtp/rpa.h"
-#include "votca/xtp/sigma_cda.h"
-#include "votca/xtp/sigma_exact.h"
-#include "votca/xtp/sigma_ppm.h"
+#include "votca/xtp/sigmafactory.h"
 
 namespace votca {
 namespace xtp {
 
 void GW::configure(const options& opt) {
+  Sigma().RegisterAll();
   opt_ = opt;
   qptotal_ = opt_.qpmax - opt_.qpmin + 1;
   rpa_.configure(opt_.homo, opt_.rpamin, opt_.rpamax);
-  if (opt_.sigma_integration == "exact") {
-    sigma_ = std::make_unique<Sigma_Exact>(Mmn_, rpa_);
-  } else if (opt_.sigma_integration == "cda") {
-    sigma_ = std::make_unique<Sigma_CDA>(Mmn_, rpa_);
-  } else if (opt_.sigma_integration == "ppm") {
-    sigma_ = std::make_unique<Sigma_PPM>(Mmn_, rpa_);
-  }
+  sigma_ = Sigma().Create(opt_.sigma_integration, Mmn_, rpa_);
   Sigma_base::options sigma_opt;
   sigma_opt.homo = opt_.homo;
   sigma_opt.qpmax = opt_.qpmax;

src/libxtp/gwbse/sigma_cda.cc → src/libxtp/self_energy_evaluators/sigma_cda.cc

@@ -17,9 +17,9 @@
  *
  */
 
+#include "sigma_cda.h"
+#include "votca/xtp/gw.h"
 #include <votca/tools/constants.h>
-#include <votca/xtp/gw.h>
-#include <votca/xtp/sigma_cda.h>
 
 namespace votca {
 namespace xtp {

src/libxtp/gwbse/sigma_exact.cc → src/libxtp/self_energy_evaluators/sigma_exact.cc

@@ -18,7 +18,7 @@
  */
 
 // Local VOTCA includes
-#include "votca/xtp/sigma_exact.h"
+#include "sigma_exact.h"
 #include "votca/xtp/rpa.h"
 #include "votca/xtp/threecenter.h"
 #include "votca/xtp/vc2index.h"

include/votca/xtp/sigma_exact.h → src/libxtp/self_energy_evaluators/sigma_exact.h

@@ -21,8 +21,8 @@
 #define VOTCA_XTP_SIGMA_EXACT_H
 
 // Local VOTCA includes
-#include "rpa.h"
-#include "sigma_base.h"
+#include "votca/xtp/rpa.h"
+#include "votca/xtp/sigma_base.h"
 
 namespace votca {
 namespace xtp {

src/libxtp/gwbse/sigma_ppm.cc → src/libxtp/self_energy_evaluators/sigma_ppm.cc

@@ -22,8 +22,8 @@
 #include <votca/tools/globals.h>
 
 // Local VOTCA includes
+#include "sigma_ppm.h"
 #include "votca/xtp/ppm.h"
-#include "votca/xtp/sigma_ppm.h"
 #include "votca/xtp/threecenter.h"
 
 namespace votca {

include/votca/xtp/sigma_ppm.h → src/libxtp/self_energy_evaluators/sigma_ppm.h

@@ -22,8 +22,8 @@
 #define VOTCA_XTP_SIGMA_PPM_H
 
 // Local VOTCA includes
-#include "ppm.h"
-#include "sigma_base.h"
+#include "votca/xtp/ppm.h"
+#include "votca/xtp/sigma_base.h"
 
 namespace votca {
 namespace xtp {

src/tests/test_sigma_cda.cc

@@ -1,5 +1,5 @@
 /*
- * Copyright 2009-2020 The VOTCA Development Team (http://www.votca.org)
+ * Copyright 2009-2021 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.
@@ -13,6 +13,7 @@
  * limitations under the License.
  *
  */
+#include "votca/xtp/sigma_base.h"
 #define BOOST_TEST_MAIN
 
 #define BOOST_TEST_MODULE sigma_test
@@ -30,7 +31,7 @@
 #include <libint2/initialize.h>
 #include <votca/xtp/aobasis.h>
 #include <votca/xtp/orbitals.h>
-#include <votca/xtp/sigma_cda.h>
+#include <votca/xtp/sigmafactory.h>
 #include <votca/xtp/threecenter.h>
 using namespace votca::xtp;
 using namespace std;
@@ -65,8 +66,9 @@ BOOST_AUTO_TEST_CASE(sigma_full) {
   rpa.setRPAInputEnergies(mo_energy);
   rpa.configure(4, 0, 16);
 
-  Sigma_CDA sigma(Mmn, rpa);
-  Sigma_CDA::options opt;
+  Sigma().RegisterAll();
+  std::unique_ptr<Sigma_base> sigma = Sigma().Create("cda", Mmn, rpa);
+  Sigma_base::options opt;
   opt.homo = 4;
   opt.qpmin = 0;
   opt.qpmax = 16;
@@ -75,9 +77,9 @@ BOOST_AUTO_TEST_CASE(sigma_full) {
   opt.quadrature_scheme = "legendre";
   opt.order = 100;
   opt.alpha = 1e-3;
-  sigma.configure(opt);
+  sigma->configure(opt);
 
-  Eigen::MatrixXd x = sigma.CalcExchangeMatrix();
+  Eigen::MatrixXd x = sigma->CalcExchangeMatrix();
 
   Eigen::MatrixXd x_ref = votca::tools::EigenIO_MatrixMarket::ReadMatrix(
       std::string(XTP_TEST_DATA_FOLDER) + "/sigma_cda/x_ref.mm");
@@ -90,9 +92,9 @@ BOOST_AUTO_TEST_CASE(sigma_full) {
     cout << x_ref << endl;
   }
   BOOST_CHECK_EQUAL(check_x, true);
-  sigma.PrepareScreening();
-  Eigen::MatrixXd c = sigma.CalcCorrelationOffDiag(mo_energy);
-  c.diagonal() = sigma.CalcCorrelationDiag(mo_energy);
+  sigma->PrepareScreening();
+  Eigen::MatrixXd c = sigma->CalcCorrelationOffDiag(mo_energy);
+  c.diagonal() = sigma->CalcCorrelationDiag(mo_energy);
 
   Eigen::MatrixXd c_ref_diag = votca::tools::EigenIO_MatrixMarket::ReadMatrix(
       std::string(XTP_TEST_DATA_FOLDER) + "/sigma_cda/c_ref.mm");

src/tests/test_sigma_exact.cc

@@ -1,5 +1,5 @@
 /*
- * Copyright 2009-2020 The VOTCA Development Team (http://www.votca.org)
+ * Copyright 2009-2021 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.
@@ -13,6 +13,7 @@
  * limitations under the License.
  *
  */
+#include "votca/xtp/sigma_base.h"
 #include <libint2/initialize.h>
 #define BOOST_TEST_MAIN
 
@@ -31,7 +32,7 @@
 #include "votca/xtp/aobasis.h"
 #include "votca/xtp/orbitals.h"
 #include "votca/xtp/rpa.h"
-#include "votca/xtp/sigma_exact.h"
+#include "votca/xtp/sigmafactory.h"
 #include "votca/xtp/threecenter.h"
 
 using namespace votca::xtp;
@@ -66,18 +67,19 @@ BOOST_AUTO_TEST_CASE(sigma_full) {
   RPA rpa(log, Mmn);
   rpa.setRPAInputEnergies(mo_energy);
   rpa.configure(4, 0, 16);
+  Sigma().RegisterAll();
+  std::unique_ptr<Sigma_base> sigma = Sigma().Create("exact", Mmn, rpa);
 
-  Sigma_Exact sigma = Sigma_Exact(Mmn, rpa);
-  Sigma_Exact::options opt;
+  Sigma_base::options opt;
   opt.homo = 4;
   opt.qpmin = 0;
   opt.qpmax = 16;
   opt.rpamin = 0;
   opt.rpamax = 16;
   opt.eta = 1e-3;
-  sigma.configure(opt);
+  sigma->configure(opt);
 
-  Eigen::MatrixXd x = sigma.CalcExchangeMatrix();
+  Eigen::MatrixXd x = sigma->CalcExchangeMatrix();
 
   Eigen::MatrixXd x_ref = votca::tools::EigenIO_MatrixMarket::ReadMatrix(
       std::string(XTP_TEST_DATA_FOLDER) + "/sigma_exact/x_ref.mm");
@@ -91,9 +93,9 @@ BOOST_AUTO_TEST_CASE(sigma_full) {
   }
   BOOST_CHECK_EQUAL(check_x, true);
 
-  sigma.PrepareScreening();
-  Eigen::MatrixXd c = sigma.CalcCorrelationOffDiag(mo_energy);
-  c.diagonal() = sigma.CalcCorrelationDiag(mo_energy);
+  sigma->PrepareScreening();
+  Eigen::MatrixXd c = sigma->CalcCorrelationOffDiag(mo_energy);
+  c.diagonal() = sigma->CalcCorrelationDiag(mo_energy);
 
   Eigen::MatrixXd c_ref = votca::tools::EigenIO_MatrixMarket::ReadMatrix(
       std::string(XTP_TEST_DATA_FOLDER) + "/sigma_exact/c_ref.mm");

src/tests/test_sigma_ppm.cc

@@ -1,5 +1,5 @@
 /*
- * Copyright 2009-2020 The VOTCA Development Team (http://www.votca.org)
+ * Copyright 2009-2021 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.
@@ -13,6 +13,7 @@
  * limitations under the License.
  *
  */
+#include "votca/xtp/sigma_base.h"
 #define BOOST_TEST_MAIN
 
 #define BOOST_TEST_MODULE sigma_test
@@ -32,7 +33,7 @@
 #include "votca/xtp/orbitals.h"
 #include "votca/xtp/ppm.h"
 #include "votca/xtp/rpa.h"
-#include "votca/xtp/sigma_ppm.h"
+#include "votca/xtp/sigmafactory.h"
 #include "votca/xtp/threecenter.h"
 #include <libint2/initialize.h>
 using namespace votca::xtp;
@@ -67,18 +68,19 @@ BOOST_AUTO_TEST_CASE(sigma_full) {
   rpa.configure(4, 0, 16);
   rpa.setRPAInputEnergies(mo_energy);
 
-  Sigma_PPM sigma = Sigma_PPM(Mmn, rpa);
+  Sigma().RegisterAll();
+  std::unique_ptr<Sigma_base> sigma = Sigma().Create("ppm", Mmn, rpa);
 
-  Sigma_PPM::options opt;
+  Sigma_base::options opt;
   opt.homo = 4;
   opt.qpmin = 0;
   opt.qpmax = 16;
   opt.rpamin = 0;
   opt.rpamax = 16;
   opt.eta = 1e-3;
-  sigma.configure(opt);
+  sigma->configure(opt);
 
-  Eigen::MatrixXd x = sigma.CalcExchangeMatrix();
+  Eigen::MatrixXd x = sigma->CalcExchangeMatrix();
 
   Eigen::MatrixXd x_ref = votca::tools::EigenIO_MatrixMarket::ReadMatrix(
       std::string(XTP_TEST_DATA_FOLDER) + "/sigma_ppm/x_ref.mm");
@@ -92,9 +94,9 @@ BOOST_AUTO_TEST_CASE(sigma_full) {
   }
   BOOST_CHECK_EQUAL(check_x, true);
 
-  sigma.PrepareScreening();
-  Eigen::MatrixXd c = sigma.CalcCorrelationOffDiag(mo_energy);
-  c.diagonal() = sigma.CalcCorrelationDiag(mo_energy);
+  sigma->PrepareScreening();
+  Eigen::MatrixXd c = sigma->CalcCorrelationOffDiag(mo_energy);
+  c.diagonal() = sigma->CalcCorrelationDiag(mo_energy);
 
   Eigen::MatrixXd c_ref = votca::tools::EigenIO_MatrixMarket::ReadMatrix(
       std::string(XTP_TEST_DATA_FOLDER) + "/sigma_ppm/c_ref.mm");