Release 3.0.6

Changelog: - fix compilation bug with BUILD_PREBO=OFF
qcscine · Aug 6, 2021 · 5ab0eef · 5ab0eef
1 parent 63ed092
commit 5ab0eef
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Showing 14 changed files with 112 additions and 27 deletions.
diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
@@ -1,25 +1,70 @@
 image: gitlab.chab.ethz.ch:4567/reiher/docker/qcmaquis-gcc:latest
 
-build:
+build-electronic:
   stage: build
   tags:
     - default_docker
   script:
-    - mkdir build && cd build
+    - mkdir buildElectronic && cd buildElectronic
+    - cmake -DQCMAQUIS_TESTS=ON -DBUILD_SYMMETRIES="TwoU1;TwoU1PG;SU2U1;SU2U1PG" ../dmrg
+    - make -j4
+  artifacts:
+    paths:
+      - buildElectronic/
+    expire_in: 6h
+    when: always
+
+build-relativistic:
+  stage: build
+  tags:
+    - default_docker
+  script:
+    - mkdir buildRelativistic && cd buildRelativistic
+    - cmake -DQCMAQUIS_TESTS=ON -DBUILD_SYMMETRIES="TwoU1;TwoU1PG;SU2U1;SU2U1PG;U1DG" ../dmrg
+    - make -j4
+  artifacts:
+    paths:
+      - buildRelativistic/
+    expire_in: 6h
+    when: always
+
+build-with-nu1:
+  stage: build
+  tags:
+    - default_docker
+  script:
+    - mkdir buildNU1 && cd buildNU1
     - cmake -DQCMAQUIS_TESTS=ON -DBUILD_SYMMETRIES="TwoU1;TwoU1PG;SU2U1;SU2U1PG;U1DG;NU1" -DBUILD_PREBO=ON -DDMRG_NUMSYMM=5  ../dmrg
     - make -j4
   artifacts:
     paths:
-      - build/
+      - buildNU1/
     expire_in: 6h
     when: always
 
+testElectronic:
+  stage: test
+  needs: ["build-electronic"]
+  tags:
+    - default_docker
+  script:
+    - cd buildElectronic
+    - make test
 
-test:
+testRelativistic:
   stage: test
+  needs: ["build-relativistic"]
   tags:
     - default_docker
   script:
-    - cd build
+    - cd buildRelativistic
     - make test
 
+testNU1:
+  stage: test
+  needs: ["build-with-nu1"]
+  tags:
+    - default_docker
+  script:
+    - cd buildNU1
+    - make test
diff --git a/dmrg/CMakeLists.txt b/dmrg/CMakeLists.txt
@@ -98,16 +98,23 @@ endif()
 ######################################################################
 # How to build
 ######################################################################
+
 if(${CMAKE_CXX_COMPILER_ID} MATCHES "Clang")
-  include("config/clang_fixes.cmake")
+    include("config/clang_fixes.cmake")
 endif(${CMAKE_CXX_COMPILER_ID} MATCHES "Clang")
-if(NOT CMAKE_BUILD_TYPE)
-  set(CMAKE_BUILD_TYPE "Release" CACHE STRING "Type of build" FORCE)
-  set(CMAKE_CXX_FLAGS_RELEASE "-Wno-unknown-pragmas ${CMAKE_CXX_FLAGS_RELEASE}" CACHE STRING "CMAKE_CXX_FLAGS_RELEASE: Flags used by the compiler during release builds" FORCE)
-  set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-Wno-unknown-pragmas ${CMAKE_CXX_FLAGS_RELWITHDEBINFO}" CACHE STRING "CMAKE_CXX_FLAGS_RELWITHDEBINFO: Flags used by the compiler during Release with Debug Info builds." FORCE)
-  set(CMAKE_C_FLAGS_RELEASE " ${CMAKE_C_FLAGS_RELEASE}" CACHE STRING "CMAKE_C_FLAGS_RELEASE: Flags used by the compiler during release builds" FORCE)
-endif(NOT CMAKE_BUILD_TYPE)
-message(STATUS "Build type: " ${CMAKE_BUILD_TYPE})
+# Set a default build type if none was specified
+set(default_build_type "Release")
+if(NOT CMAKE_BUILD_TYPE AND NOT CMAKE_CONFIGURATION_TYPES)
+    message(STATUS "Setting build type to '${default_build_type}' as none was specified.")
+    set(CMAKE_BUILD_TYPE "${default_build_type}" CACHE
+            STRING "Choose the type of build." FORCE)
+    # Set the possible values of build type for cmake-gui
+    set_property(CACHE CMAKE_BUILD_TYPE PROPERTY STRINGS
+            "Debug" "Release" "RelWithDebugInfo")
+endif()
+set(CMAKE_CXX_FLAGS_RELEASE "-Wno-unknown-pragmas ${CMAKE_CXX_FLAGS_RELEASE}" CACHE STRING "CMAKE_CXX_FLAGS_RELEASE: Flags used by the compiler during release builds" FORCE)
+set(CMAKE_CXX_FLAGS_RELWITHDEBINFO "-Wno-unknown-pragmas ${CMAKE_CXX_FLAGS_RELWITHDEBINFO}" CACHE STRING "CMAKE_CXX_FLAGS_RELWITHDEBINFO: Flags used by the compiler during Release with Debug Info builds." FORCE)
+set(CMAKE_C_FLAGS_RELEASE " ${CMAKE_C_FLAGS_RELEASE}" CACHE STRING "CMAKE_C_FLAGS_RELEASE: Flags used by the compiler during release builds" FORCE)
 
 
 ######################################################################

diff --git a/dmrg/applications/tools/CMakeLists.txt b/dmrg/applications/tools/CMakeLists.txt
@@ -28,11 +28,11 @@ create_tools_symm_target("mps_overlap_none" "NONE"   "mps_overlap.cpp"  "${DMRG_
 endif (BUILD_MPS_OVERLAP)
 #create_tools_symm_target("mps_reflect_u1"   "U1"     "mps_reflect.cpp"  "${DMRG_APP_LIBRARIES}")
 #create_tools_symm_target("mps_reflect_2u1"  "TWOU1"  "mps_reflect.cpp"  "${DMRG_APP_LIBRARIES}")
-# create_tools_symm_target("mps_reflect_none" "NONE"   "mps_reflect.cpp"  "${DMRG_APP_LIBRARIES}")
+# create_tools_symm_target("mps_reflect_none" "None"   "mps_reflect.cpp"  "${DMRG_APP_LIBRARIES}")
 
 #create_tools_symm_target("mps_join_u1"   "U1"     "mps_join.cpp"  "${DMRG_APP_LIBRARIES}")
 # create_tools_symm_target("mps_join_2u1"  "TWOU1"  "mps_join.cpp"  "${DMRG_APP_LIBRARIES}")
-# create_tools_symm_target("mps_join_none" "NONE"   "mps_join.cpp"  "${DMRG_APP_LIBRARIES}")
+# create_tools_symm_target("mps_join_none" "None"   "mps_join.cpp"  "${DMRG_APP_LIBRARIES}")
 
 
 #create_tools_symm_target("mps_stats_u1"      "U1"      "mps_stats.cpp"  "dmrg_models;${DMRG_APP_LIBRARIES}")
@@ -54,7 +54,7 @@ endif (BUILD_MPS_OVERLAP)
 
 #create_tools_symm_target("mps_upgrade_u1"   "U1"     "mps_upgrade.cpp"  "${DMRG_APP_LIBRARIES}")
 #create_tools_symm_target("mps_upgrade_2u1"  "TWOU1"  "mps_upgrade.cpp"  "${DMRG_APP_LIBRARIES}")
-#create_tools_symm_target("mps_upgrade_none" "NONE"   "mps_upgrade.cpp"  "${DMRG_APP_LIBRARIES}")
+#create_tools_symm_target("mps_upgrade_none" "None"   "mps_upgrade.cpp"  "${DMRG_APP_LIBRARIES}")
 if (BUILD_ONETDM_DIAG)
 create_tools_symm_target("onetdm_diag_2u1"     "TWOU1"   "onetdm_diag.cpp"  "dmrg_models;${DMRG_APP_LIBRARIES}")
 create_tools_symm_target("onetdm_diag_2u1pg"  "TWOU1PG"  "onetdm_diag.cpp"  "dmrg_models;${DMRG_APP_LIBRARIES}")

diff --git a/dmrg/framework/dmrg/models/coded/lattice.hpp b/dmrg/framework/dmrg/models/coded/lattice.hpp
@@ -5,7 +5,6 @@
  * Copyright (C) 2014 Institute for Theoretical Physics, ETH Zurich
  *               2012-2013 by Michele Dolfi <[email protected]>
  *                            Sebastian Keller <[email protected]>
- *
  *               2020- by Robin Feldmann <[email protected]>
  *
  * This software is part of the ALPS Applications, published under the ALPS

diff --git a/dmrg/framework/dmrg/models/factories/factory_2u1.ipp b/dmrg/framework/dmrg/models/factories/factory_2u1.ipp
@@ -4,6 +4,7 @@
  *
  * Copyright (C) 2014 Institute for Theoretical Physics, ETH Zurich
  *               2011-2011 by Michele Dolfi <[email protected]>
+ *               2021 by Alberto Baiardi <[email protected]>
  *
  * This software is part of the ALPS Applications, published under the ALPS
  * Application License; you can use, redistribute it and/or modify it under
@@ -39,8 +40,10 @@ struct coded_model_factory<Matrix, TwoU1> {
             return impl_ptr( new FermiHubbardTwoU1<Matrix>(lattice, parms) );
         else if (parms["MODEL"] == std::string("quantum_chemistry"))
             return impl_ptr( new qc_model<Matrix, TwoU1>(lattice, parms) );
+#ifdef HAVE_NU1
         else if (parms["MODEL"] == std::string("PreBO"))
             return impl_ptr( new PreBO<Matrix, 2>(lattice, parms) );
+#endif
         else {
             throw std::runtime_error("Don't know this model!");
             return impl_ptr();

diff --git a/dmrg/framework/dmrg/models/measurements/prebo_mutual_information.h b/dmrg/framework/dmrg/models/measurements/prebo_mutual_information.h
@@ -27,7 +27,6 @@
 #ifndef MAQUIS_DMRG_PREBO_MUTUAL_INFORMATION_H
 #define MAQUIS_DMRG_PREBO_MUTUAL_INFORMATION_H
 
-
 /* internal */
 #include "dmrg/models/measurement.h"
 #include "dmrg/utils/checks.h"
@@ -38,6 +37,8 @@
 /* external */
 #include <alps/numeric/matrix/algorithms.hpp>
 
+#ifdef HAVE_NU1
+
 namespace measurements {
 
     /**
@@ -652,4 +653,6 @@ namespace measurements {
     };
 }
 
-#endif //MAQUIS_DMRG_PREBO_MUTUAL_INFORMATION_H
+#endif // HAVE_NU1
+
+#endif // MAQUIS_DMRG_PREBO_MUTUAL_INFORMATION_H
diff --git a/dmrg/framework/dmrg/models/measurements/prebo_particle_rdm.h b/dmrg/framework/dmrg/models/measurements/prebo_particle_rdm.h
@@ -27,7 +27,6 @@
 #ifndef MAQUIS_DMRG_PREBO_PARTICLE_RDM_H
 #define MAQUIS_DMRG_PREBO_PARTICLE_RDM_H
 
-
 /* internal */
 #include "dmrg/models/measurement.h"
 #include "dmrg/utils/checks.h"
@@ -38,6 +37,8 @@
 /* external */
 #include <alps/numeric/matrix/algorithms.hpp>
 
+#ifdef HAVE_NU1
+
 namespace measurements {
 
     /**
@@ -160,4 +161,6 @@ namespace measurements {
     };
 }
 
-#endif //MAQUIS_DMRG_PREBO_PARTICLE_RDM_H
+#endif // HAVE_NU1
+
+#endif // MAQUIS_DMRG_PREBO_PARTICLE_RDM_H
diff --git a/dmrg/framework/dmrg/models/prebo/nu1/model.hpp b/dmrg/framework/dmrg/models/prebo/nu1/model.hpp
@@ -44,6 +44,8 @@
 #include <unordered_map>
 #include <chrono>
 
+#ifdef HAVE_NU1
+
 /**
  * @brief Pre-Born Oppenheimer model class
  * @class preBO models_nu1.hpp
@@ -221,4 +223,6 @@ class PreBO : public model_impl<Matrix, NU1_template<N>> {
     }
 };
 
+#endif // HAVE_NU1
+
 #endif
diff --git a/dmrg/framework/dmrg/models/prebo/nu1/nu1_nBodyTerm.hpp b/dmrg/framework/dmrg/models/prebo/nu1/nu1_nBodyTerm.hpp
@@ -28,12 +28,11 @@
 #ifndef MAQUIS_DMRG_NU1_NBODYTERM_HPP
 #define MAQUIS_DMRG_NU1_NBODYTERM_HPP
 
+#ifdef HAVE_NU1
 
 #include "nu1_SymbolicJordanWigner.hpp"
-
 #include <map>
 
-
 /**
  * @class NBodyTerm nu1_nBodyTerm.hpp
  * @brief Takes an n-body 2nd quantization string that can contain operators of different particle types and creates
@@ -306,4 +305,6 @@ class NBodyTerm {
 
 };
 
+#endif // HAVE_NU1
+
 #endif // MAQUIS_DMRG_NU1_NBODYTERM_HPP
diff --git a/dmrg/framework/dmrg/models/prebo/prebo_TagGenerator.hpp b/dmrg/framework/dmrg/models/prebo/prebo_TagGenerator.hpp
@@ -39,6 +39,8 @@
 #include <alps/numeric/matrix/matrix.hpp>
 #include <map>
 
+#ifdef HAVE_NU1
+
 namespace prebo {
 
 /**
@@ -443,4 +445,6 @@ namespace prebo {
 
 } // namespace prebo
 
-#endif //MAQUIS_DMRG_PREBO_TAGGENERATOR_HPP
+#endif // HAVE_NU1
+
+#endif // MAQUIS_DMRG_PREBO_TAGGENERATOR_HPP
diff --git a/dmrg/framework/dmrg/models/prebo/prebo_TermGenerator.hpp b/dmrg/framework/dmrg/models/prebo/prebo_TermGenerator.hpp
@@ -35,7 +35,10 @@
 #include "prebo_TagGenerator.hpp"
 #include "integral_interface.h"
 
+#ifdef HAVE_NU1
+
 namespace prebo {
+
     /**
      * @class TermGenerator prebo_TermGenerator.hpp
      * General info: the ordering of the lattice for Hamiltonian and particle RDM is handled by the nu1_nBodyTerm class.
@@ -802,4 +805,6 @@ namespace prebo {
 
 } // namespace prebo
 
-#endif //MAQUIS_DMRG_PREBO_TERMGENERATOR_HPP
+#endif // HAVE_NU1
+
+#endif // MAQUIS_DMRG_PREBO_TERMGENERATOR_HPP
diff --git a/dmrg/framework/dmrg/sim/symmetry_factory.h.in b/dmrg/framework/dmrg/sim/symmetry_factory.h.in
@@ -139,12 +139,20 @@ namespace dmrg {
 #ifdef HAVE_NU1
         else if (symm_name == "nu1") {
             std::vector<bool> isFermion;
+            std::vector<int> vec_ini_state;
             std::string isFermion_str = parms["PreBO_FermionOrBosonVector"].as<std::string>();
             std::istringstream is( isFermion_str );
             isFermion.assign(std::istream_iterator<int>( is ), std::istream_iterator<int>() );
+            std::string vec_ini_state_str = parms["PreBO_InitialStateVector"].as<std::string>();
+            is.clear();
+            is.str(vec_ini_state_str);
+            vec_ini_state.assign(std::istream_iterator<int>( is ), std::istream_iterator<int>() );
             int numberOfSymmetries = 0;
             for (const auto iElement: isFermion)
                 numberOfSymmetries += (iElement) ? 2 : 1;
+            if (vec_ini_state.size() != numberOfSymmetries) {
+                throw std::runtime_error("PreBO_InitialStateVector input Error.");
+            }
             switch (numberOfSymmetries) { 
                 BOOST_PP_REPEAT_FROM_TO(1, @DMRG_NUMSYMM@, DECLCASE, ~)
                 default:

diff --git a/dmrg/lib/interfaces/openmolcas/qcmaquis_interface_utility_routines.f90 b/dmrg/lib/interfaces/openmolcas/qcmaquis_interface_utility_routines.f90
@@ -52,7 +52,7 @@ SUBROUTINE pretty_print_util(AMATRX,ROWLOW,ROWHI,COLLOW,COLHI,ROWDIM,COLDIM,NCTL
 !                            hjaaj: negative for 132 col width
 !
 ! THE PARAMETERS THAT FOLLOW MATRIX ARE ALL OF TYPE INTEGER.  THE
-! PROGRAM IS SET UP TO HANDLE 5 COLUMNS/PAGE WITH A 1P,5D24.15 FORMAT
+! PROGRAM IS SET Up TO HANDLE 5 COLUMNS/PAGE WITH A 1P,5D24.15 FORMAT
 ! FOR THE COLUMNS.  IF A DIFFERENT NUMBER OF COLUMNS IS REQUIRED,
 ! CHANGE FORMATS 1000 AND 2000, AND INITIALIZE KCOL WITH THE NEW NUMBER
 ! OF COLUMNS.

diff --git a/dmrg/lib/maquis_dmrg/integral_interface.h b/dmrg/lib/maquis_dmrg/integral_interface.h
@@ -30,8 +30,11 @@
 #ifndef INTEGRAL_INTERFACE_H
 #define INTEGRAL_INTERFACE_H
 
-#include <unordered_map>
+/* internal include */
 #include "dmrg/utils/align.h"
+
+/* external include */
+#include <unordered_map>
 #include <boost/serialization/serialization.hpp>
 #include <boost/archive/text_oarchive.hpp>
 #include <boost/archive/text_iarchive.hpp>