Merge branch 'develop' of github.com:jimlutsko/classicalDFT into develop

CMakeLists.txt

@@ -1,8 +1,7 @@
 cmake_minimum_required(VERSION 3.10)
 
 set(USE_OMP true)
-set(USE_MPI false)
-set(USE_SLEPC false)
+set(USE_MPI true)
 
 set(USE_FMT_WEIGHTS_BEFORE_JUN_2021 false)
 set(USE_FMT_WEIGHTS_BEFORE_JAN_2023 false)
@@ -47,8 +46,6 @@ set(all_SRCS
   ${PROJECT_SOURCE_DIR}/src/DDFT.cpp
   ${PROJECT_SOURCE_DIR}/src/Arnoldi.cpp
   ${PROJECT_SOURCE_DIR}/src/Eigenvalues.cpp
-  ${PROJECT_SOURCE_DIR}/src/DFT_Petsc.cpp
-  ${PROJECT_SOURCE_DIR}/src/DFT_Slepc.cpp
   ${PROJECT_SOURCE_DIR}/src/Log_Det.cpp
   ${PROJECT_SOURCE_DIR}/src/Interaction.cpp
   ${PROJECT_SOURCE_DIR}/src/GitSHA1.cpp
@@ -70,17 +67,6 @@ link_directories("/usr/local/lib")
 
 target_link_libraries(${PROJECT_NAME} PUBLIC Boost::serialization)
 
-message("USE_SLEPC = " ${USE_SLEPC})
-
-if(USE_SLEPC)
-  find_package(PkgConfig REQUIRED) 
-  set(ENV{PKG_CONFIG_PATH} "$ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/pkgconfig:$ENV{PETSC_DIR}/lib/pkgconfig:$ENV{PKG_CONFIG_PATH}")
-  pkg_check_modules(PETSC_PKG REQUIRED IMPORTED_TARGET $ENV{PETSC_DIR}/$ENV{PETSC_ARCH}/lib/pkgconfig/PETSc.pc)
-  pkg_check_modules(SLEPC_PKG REQUIRED IMPORTED_TARGET $ENV{SLEPC_DIR}/$ENV{PETSC_ARCH}/lib/pkgconfig/slepc.pc)
-  target_compile_definitions(${PROJECT_NAME} PUBLIC USE_SLEPC)
-  target_link_libraries(${PROJECT_NAME} PUBLIC PkgConfig::PETSC_PKG PkgConfig::SLEPC_PKG)
-endif()
-
 message("USE_MPI = " ${USE_MPI})
 
 if(USE_MPI)

include/Density.h

@@ -97,6 +97,9 @@ class Density : public Lattice
   // get neighboring values: the return value is the density at pos.
   double get_neighbor_values(long pos,double &xpx, double &xmx, double &xpy, double &xmy, double &xpz, double &xmz) const;  
 
+  DFT_Vec get_average_over_xy_cooordinates() const;
+  DFT_Vec get_average_over_z_cooordinate() const;
+
   // do stuff to the density
 
   void   operator*=(double a)   { Density_.MultBy(a);}

include/Minimizer.h

@@ -33,8 +33,10 @@ class Minimizer
   void setVerbose(bool verbose) { verbose_ = verbose;}
   void set_use_squared_forces(bool b) { use_squared_forces_ = b;}
 
-  const DFT_Vec&  get_fixed_direction() {return fixed_direction_;}
+  const DFT_Vec&  get_fixed_direction(int i=0) {return fixed_directions_[i];}
+  void reset_fixed_directions();
   void set_fixed_direction(const DFT_Vec& fixed, bool already_using_density_alias);
+  void add_fixed_direction(const DFT_Vec& fixed, bool already_using_density_alias);
   void flip_forces_along_fixed_direction(bool b=true) {flip_forces_along_fixed_direction_ = b;}
 
   // report activity
@@ -65,7 +67,7 @@ class Minimizer
   double minDensity_ = -1;
   int image_number_  = 0;
 
-  DFT_Vec fixed_direction_;
+  vector<DFT_Vec> fixed_directions_;
   bool flip_forces_along_fixed_direction_ = false;
 
   mutable std::chrono::duration<double> elapsed_seconds_;