Fix Windows build compatibility (MSVC cl.exe and clang-cl)

CMakeLists.txt

@@ -81,7 +81,7 @@ else()
     # if pinning to specific SHA change the FETCHCONTENT_LIBXC_GIT_SHALLOW default to OFF, https://cmake.org/cmake/help/latest/module/ExternalProject.html#git
     GIT_TAG 7.0.0
     GIT_SHALLOW ${FETCHCONTENT_LIBXC_GIT_SHALLOW}
-    PATCH_COMMAND sed -i -e "s/p->info->family != XC_KINETIC/p->info->kind != XC_KINETIC/g" src/work_mgga_inc.c
+    PATCH_COMMAND "${CMAKE_COMMAND}" -P "${CMAKE_CURRENT_LIST_DIR}/cmake/patch_libxc_work_mgga.cmake"
   )
   set( Libxc_VERSION 7.0.0 )
 

cmake/patch_libxc_work_mgga.cmake

@@ -0,0 +1,13 @@
+# patch_libxc_work_mgga.cmake
+# Portable replacement for:
+#   sed -i -e "s/p->info->family != XC_KINETIC/p->info->kind != XC_KINETIC/g" src/work_mgga_inc.c
+# Run from the libxc source directory via PATCH_COMMAND.
+
+set(_file "src/work_mgga_inc.c")
+if(NOT EXISTS "${_file}")
+  message(FATAL_ERROR "patch_libxc_work_mgga.cmake: ${_file} not found (cwd=${CMAKE_CURRENT_SOURCE_DIR})")
+endif()
+
+file(READ "${_file}" _content)
+string(REPLACE "p->info->family != XC_KINETIC" "p->info->kind != XC_KINETIC" _content "${_content}")
+file(WRITE "${_file}" "${_content}")

include/exchcxx/exceptions/exchcxx_exception.hpp

@@ -66,7 +66,7 @@ class exchcxx_exception : public std::exception {
 
      auto msg = ss.str();
 
-     return strdup( msg.c_str() );
+     return _strdup( msg.c_str() );
   }
 
 public:
@@ -77,7 +77,7 @@ class exchcxx_exception : public std::exception {
 };
 
 #define EXCHCXX_BOOL_CHECK( MSG, V ) \
-  if( not (V) ) \
+  if( !(V) ) \
     throw exchcxx_exception( __FILE__, __LINE__, MSG );
 
 }

include/exchcxx/impl/builtin/kernels/deorbitalized.hpp

@@ -70,7 +70,6 @@ struct kernel_traits<Deorbitalized<XCEF,KEDF>> {
   static constexpr bool needs_laplacian = true;
   static constexpr bool is_kedf = false;
   static constexpr bool is_epc  = false;
-  static constexpr double exx_coeff = xc_traits::exx_coeff + ke_traits::exx_coeff;
 
   BUILTIN_KERNEL_EVAL_RETURN
     eval_exc_unpolar( double rho, double sigma, double lapl, double tau, double& eps ) {

include/exchcxx/impl/builtin/kernels/screening_interface.hpp

@@ -394,7 +394,7 @@ struct mgga_screening_interface {
       constexpr auto sigma_tol_sq = traits::sigma_tol * traits::sigma_tol;
       sigma = safe_max(sigma, sigma_tol_sq); 
       tau   = safe_max(tau, traits::tau_tol);
-      if constexpr (not traits::is_kedf) {
+      if constexpr (!traits::is_kedf) {
         sigma = enforce_fermi_hole_curvature(sigma, rho, tau);
       }
 
@@ -421,7 +421,7 @@ struct mgga_screening_interface {
       sigma_bb = safe_max(sigma_bb, sigma_tol_sq); 
       tau_a = safe_max(tau_a, traits::tau_tol);
       tau_b = safe_max(tau_b, traits::tau_tol);
-      if constexpr (not traits::is_kedf) {
+      if constexpr (!traits::is_kedf) {
         sigma_aa = enforce_fermi_hole_curvature(sigma_aa, rho_a, tau_a);
         sigma_bb = enforce_fermi_hole_curvature(sigma_bb, rho_b, tau_b);
       }
@@ -450,7 +450,7 @@ struct mgga_screening_interface {
       constexpr auto sigma_tol_sq = traits::sigma_tol * traits::sigma_tol;
       sigma = safe_max(sigma, sigma_tol_sq); 
       tau   = safe_max(tau, traits::tau_tol);
-      if constexpr (not traits::is_kedf) {
+      if constexpr (!traits::is_kedf) {
         sigma = enforce_fermi_hole_curvature(sigma, rho, tau);
       }
       traits::eval_exc_vxc_unpolar_impl(rho, sigma, lapl, tau, 
@@ -489,7 +489,7 @@ struct mgga_screening_interface {
       sigma_bb = safe_max(sigma_bb, sigma_tol_sq); 
       tau_a = safe_max(tau_a, traits::tau_tol);
       tau_b = safe_max(tau_b, traits::tau_tol);
-      if constexpr (not traits::is_kedf) {
+      if constexpr (!traits::is_kedf) {
         sigma_aa = enforce_fermi_hole_curvature(sigma_aa, rho_a, tau_a);
         sigma_bb = enforce_fermi_hole_curvature(sigma_bb, rho_b, tau_b);
       }
@@ -519,7 +519,7 @@ BUILTIN_KERNEL_EVAL_RETURN
       constexpr auto sigma_tol_sq = traits::sigma_tol * traits::sigma_tol;
       sigma = safe_max(sigma, sigma_tol_sq); 
       tau   = safe_max(tau, traits::tau_tol);
-      if constexpr (not traits::is_kedf) {
+      if constexpr (!traits::is_kedf) {
         sigma = enforce_fermi_hole_curvature(sigma, rho, tau);
       }
       traits::eval_fxc_unpolar_impl(rho, sigma, lapl, tau, 
@@ -575,7 +575,7 @@ BUILTIN_KERNEL_EVAL_RETURN
       sigma_bb = safe_max(sigma_bb, sigma_tol_sq); 
       tau_a = safe_max(tau_a, traits::tau_tol);
       tau_b = safe_max(tau_b, traits::tau_tol);
-      if constexpr (not traits::is_kedf) {
+      if constexpr (!traits::is_kedf) {
         sigma_aa = enforce_fermi_hole_curvature(sigma_aa, rho_a, tau_a);
         sigma_bb = enforce_fermi_hole_curvature(sigma_bb, rho_b, tau_b);
       }
@@ -621,7 +621,7 @@ BUILTIN_KERNEL_EVAL_RETURN
       sigma = safe_max(sigma, sigma_tol_sq); 
       tau = safe_max(tau, traits::tau_tol);
 
-      if constexpr (not traits::is_kedf) {
+      if constexpr (!traits::is_kedf) {
         sigma = enforce_fermi_hole_curvature(sigma, rho, tau);
       }
 
@@ -686,7 +686,7 @@ BUILTIN_KERNEL_EVAL_RETURN
       tau_a = safe_max(tau_a, traits::tau_tol);
       tau_b = safe_max(tau_b, traits::tau_tol);
 
-      if constexpr (not traits::is_kedf) {
+      if constexpr (!traits::is_kedf) {
         sigma_aa = enforce_fermi_hole_curvature(sigma_aa, rho_a, tau_a);
         sigma_bb = enforce_fermi_hole_curvature(sigma_bb, rho_b, tau_b);
       }

include/exchcxx/xc_functional.hpp

@@ -92,7 +92,7 @@ class XCFunctional {
   inline bool sanity_check() const {
 
     // Must have one kernel
-    if( not kernels_.size() ) return false;
+    if( !kernels_.size() ) return false;
 
     // Polarization is all or nothing
     int polar_one = kernels_.at(0).second.is_polarized();
@@ -103,7 +103,7 @@ class XCFunctional {
       }
     ); 
 
-    if( not polar_all ) return false;
+    if( !polar_all ) return false;
 
     // If we made it, kernel is sane
     return true;
@@ -164,7 +164,7 @@ class XCFunctional {
     return std::any_of( 
       kernels_.begin(), kernels_.end(),
       [](const auto& x) { return x.second.is_gga(); }
-    ) and not is_mgga();
+    ) && !is_mgga();
   }
 
   inline bool is_mgga() const {

src/CMakeLists.txt

@@ -16,6 +16,55 @@ add_library( exchcxx ${EXCHCXX_SOURCES} )
 # TARGET properties
 
 target_compile_features( exchcxx PUBLIC cxx_std_17 )
+if(MSVC)
+  target_compile_definitions( exchcxx PUBLIC _USE_MATH_DEFINES )
+  if(CMAKE_CXX_COMPILER_ID MATCHES "Clang")  # clang-cl
+    target_compile_options( exchcxx PUBLIC
+      -Wno-c++98-compat
+      -Wno-c++98-compat-local-type-template-args
+      -Wno-c++98-compat-pedantic
+      -Wno-deprecated-declarations
+      -Wno-exit-time-destructors
+      -Wno-extra-semi
+      -Wno-extra-semi-stmt
+      -Wno-float-conversion
+      -Wno-float-equal
+      -Wno-global-constructors
+      -Wno-inconsistent-missing-destructor-override
+      -Wno-missing-prototypes
+      -Wno-missing-variable-declarations
+      -Wno-old-style-cast
+      -Wno-pre-c++14-compat
+      -Wno-pre-c++17-compat
+      -Wno-reserved-macro-identifier
+      -Wno-sign-conversion
+      -Wno-suggest-destructor-override
+      -Wno-switch-enum
+      -Wno-undefined-func-template
+      -Wno-unsafe-buffer-usage
+      -Wno-unsafe-buffer-usage-in-libc-call
+      -Wno-unused-macros
+      -Wno-unused-parameter
+      -Wno-unused-variable
+    )
+  else()  # cl
+    target_compile_options( exchcxx PUBLIC 
+      /wd4003  # not enough actual parameters for macro 'identifier'
+      /wd4061  # enumerator 'enumerator' in switch of enum 'enumeration' is not explicitly handled by a case label
+      /wd4244  # conversion from 'type1' to 'type2', possible loss of data
+      /wd4266  # no override available for virtual member function from base 'class'; function is hidden
+      /wd4267  # conversion from 'size_t' to 'type', possible loss of data
+      /wd4365  # conversion from 'type1' to 'type2', signed/unsigned mismatch
+      /wd4514  # unreferenced inline function has been removed
+      /wd4267  # conversion from 'size_t' to 'type', possible loss of data
+      /wd4710  # function 'function' not inlined
+      /wd4711  # function 'function' selected for automatic inline expansion
+      /wd4800  # forcing value to bool 'true' or 'false' (performance warning)
+      /wd4820  # 'bytes' bytes padding added after construct 'member_name'
+      /wd5246  # C-style struct initialization may not be portable
+    )
+  endif()
+endif()
 if( EXCHCXX_ENABLE_LIBXC )
   target_link_libraries( exchcxx PUBLIC Libxc::xc )
 endif()

src/builtin_interface.cxx

@@ -67,7 +67,7 @@ std::unique_ptr<BuiltinKernel>
 
   // Bail if polarized eval is requested and not supported
   EXCHCXX_BOOL_CHECK(kernel_map.key(kern) + " Needs to be Spin-Polarized!",
-                     supports_unpolarized(kern) or polar == Spin::Polarized);
+                     supports_unpolarized(kern) || polar == Spin::Polarized);
 
   if( kern == Kernel::SlaterExchange )
     return std::make_unique<BuiltinSlaterExchange>( polar );

src/libxc.cxx

@@ -256,21 +256,21 @@ std::unique_ptr< XCKernelImpl > LibxcKernelImpl::clone_() const {
 bool LibxcKernelImpl::is_lda_() const noexcept {
   return (kernel_.info->family == XC_FAMILY_LDA) 
 #if XC_MAJOR_VERSION > 6
-  or (kernel_.info->family == XC_FAMILY_HYB_LDA)
+  || (kernel_.info->family == XC_FAMILY_HYB_LDA)
 #endif
   ;
 }
 
 bool LibxcKernelImpl::is_gga_() const noexcept {
   return 
     (kernel_.info->family == XC_FAMILY_GGA    ) 
-    or (kernel_.info->family == XC_FAMILY_HYB_GGA);
+    || (kernel_.info->family == XC_FAMILY_HYB_GGA);
 }
 
 bool LibxcKernelImpl::is_mgga_() const noexcept {
   return 
     (kernel_.info->family == XC_FAMILY_MGGA    )
-    or (kernel_.info->family == XC_FAMILY_HYB_MGGA);
+    || (kernel_.info->family == XC_FAMILY_HYB_MGGA);
 }
 
 bool LibxcKernelImpl::needs_laplacian_() const noexcept {
@@ -294,7 +294,7 @@ bool LibxcKernelImpl::is_epc_() const noexcept {
   int xcNumber = xc_info()->number;
   return
 #if XC_MAJOR_VERSION > 7
-  xcNumber == XC_LDA_C_EPC17 or xcNumber == XC_LDA_C_EPC17_2 or xcNumber == XC_LDA_C_EPC18_1 or xcNumber == XC_LDA_C_EPC18_2;
+  xcNumber == XC_LDA_C_EPC17 || xcNumber == XC_LDA_C_EPC17_2 || xcNumber == XC_LDA_C_EPC18_1 || xcNumber == XC_LDA_C_EPC18_2;
 #else
   false;
 #endif

src/xc_functional.cxx

@@ -711,7 +711,7 @@ LDA_EXC_GENERATOR( XCFunctional::eval_exc ) const {
   const size_t len_exc_buffer = exc_buffer_len(N);
 
   std::vector<double> eps_scr;
-  if( kernels_.size() > 1 and not supports_inc_interface() ) 
+  if( kernels_.size() > 1 && !supports_inc_interface() ) 
     eps_scr.resize( len_exc_buffer );
 
   std::fill_n( eps, len_exc_buffer, 0. );
@@ -749,7 +749,7 @@ LDA_EXC_VXC_GENERATOR( XCFunctional::eval_exc_vxc ) const {
   const size_t len_vxc_buffer = vrho_buffer_len(N);
 
   std::vector<double> eps_scr, vxc_scr;
-  if( kernels_.size() > 1 and not supports_inc_interface() ) {
+  if( kernels_.size() > 1 && !supports_inc_interface() ) {
     eps_scr.resize( len_exc_buffer );
     vxc_scr.resize( len_vxc_buffer );
   }
@@ -869,7 +869,7 @@ GGA_EXC_GENERATOR( XCFunctional::eval_exc ) const {
   const size_t len_exc_buffer = exc_buffer_len(N);
 
   std::vector<double> eps_scr;
-  if( kernels_.size() > 1 and not supports_inc_interface() ) 
+  if( kernels_.size() > 1 && !supports_inc_interface() ) 
     eps_scr.resize( len_exc_buffer );
 
   std::fill_n( eps, len_exc_buffer, 0. );
@@ -919,7 +919,7 @@ GGA_EXC_VXC_GENERATOR( XCFunctional::eval_exc_vxc ) const {
   const size_t len_vsigma_buffer = vsigma_buffer_len(N);
 
   std::vector<double> eps_scr, vrho_scr, vsigma_scr;
-  if( kernels_.size() > 1 and not supports_inc_interface() ) {
+  if( kernels_.size() > 1 && !supports_inc_interface() ) {
     eps_scr.resize( len_exc_buffer );
     vrho_scr.resize( len_vrho_buffer );
     vsigma_scr.resize( len_vsigma_buffer );
@@ -988,7 +988,7 @@ GGA_FXC_GENERATOR( XCFunctional::eval_fxc ) const {
   const size_t len_v2sigma2_buffer = v2sigma2_buffer_len(N);
 
   std::vector<double> v2sigma2_scr, v2rhosigma_scr, v2rho2_scr;
-  if( kernels_.size() > 1 and not supports_inc_interface() ) {
+  if( kernels_.size() > 1 && !supports_inc_interface() ) {
     v2rho2_scr.resize( len_v2rho2_buffer );
     v2rhosigma_scr.resize( len_v2rhosigma_buffer );
     v2sigma2_scr.resize( len_v2sigma2_buffer );
@@ -1053,7 +1053,7 @@ GGA_VXC_FXC_GENERATOR( XCFunctional::eval_vxc_fxc ) const {
   const size_t len_v2sigma2_buffer   = v2sigma2_buffer_len(N);
 
   std::vector<double> vrho_scr, vsigma_scr, v2rho2_scr, v2rhosigma_scr, v2sigma2_scr;
-  if( kernels_.size() > 1 and not supports_inc_interface() ) {
+  if( kernels_.size() > 1 && !supports_inc_interface() ) {
     vrho_scr.resize( len_vrho_buffer );
     vsigma_scr.resize( len_vsigma_buffer );
     v2rho2_scr.resize( len_v2rho2_buffer );
@@ -1130,7 +1130,7 @@ MGGA_EXC_GENERATOR( XCFunctional::eval_exc ) const {
   const size_t len_exc_buffer = exc_buffer_len(N);
 
   std::vector<double> eps_scr;
-  if( kernels_.size() > 1 and not supports_inc_interface() ) 
+  if( kernels_.size() > 1 && !supports_inc_interface() ) 
     eps_scr.resize( len_exc_buffer );
 
   std::fill_n( eps, len_exc_buffer, 0. );
@@ -1188,7 +1188,7 @@ MGGA_EXC_VXC_GENERATOR( XCFunctional::eval_exc_vxc ) const {
   const size_t len_vtau_buffer   = vtau_buffer_len(N);
 
   std::vector<double> eps_scr, vrho_scr, vsigma_scr, vlapl_scr, vtau_scr;
-  if( kernels_.size() > 1 and not supports_inc_interface() ) {
+  if( kernels_.size() > 1 && !supports_inc_interface() ) {
     eps_scr.resize( len_exc_buffer );
     vrho_scr.resize( len_vrho_buffer );
     vsigma_scr.resize( len_vsigma_buffer );
@@ -1244,7 +1244,7 @@ MGGA_EXC_VXC_GENERATOR( XCFunctional::eval_exc_vxc ) const {
         _addscal( len_exc_buffer,    kernels_[i].first, eps,    eps_eval  );
         _addscal( len_vrho_buffer,   kernels_[i].first, vrho,   vrho_eval );
 
-        if( kernels_[i].second.is_gga() or kernels_[i].second.is_mgga() )
+        if( kernels_[i].second.is_gga() || kernels_[i].second.is_mgga() )
           _addscal( len_vsigma_buffer, kernels_[i].first, vsigma, vsigma_eval );
 
         if( kernels_[i].second.needs_laplacian() ) 
@@ -1258,7 +1258,7 @@ MGGA_EXC_VXC_GENERATOR( XCFunctional::eval_exc_vxc ) const {
         _scal( len_exc_buffer,    kernels_[i].first, eps  );
         _scal( len_vrho_buffer,   kernels_[i].first, vrho );
 
-        if( kernels_[i].second.is_gga() or kernels_[i].second.is_mgga() )
+        if( kernels_[i].second.is_gga() || kernels_[i].second.is_mgga() )
           _scal( len_vsigma_buffer, kernels_[i].first, vsigma );
 
         if( kernels_[i].second.needs_laplacian() ) 
@@ -1361,7 +1361,7 @@ MGGA_FXC_GENERATOR( XCFunctional::eval_fxc ) const {
       if (i) {
         _addscal(len_v2rho2_buffer, kernels_[i].first, v2rho2, v2rho2_eval);
 
-        if( kernels_[i].second.is_gga() or kernels_[i].second.is_mgga() ){
+        if( kernels_[i].second.is_gga() || kernels_[i].second.is_mgga() ){
           _addscal(len_v2rhosigma_buffer, kernels_[i].first, v2rhosigma, v2rhosigma_eval);
           _addscal(len_v2sigma2_buffer, kernels_[i].first, v2sigma2, v2sigma2_eval);
         }
@@ -1384,7 +1384,7 @@ MGGA_FXC_GENERATOR( XCFunctional::eval_fxc ) const {
 
         _scal(len_v2rho2_buffer, kernels_[i].first, v2rho2);
 
-        if (kernels_[i].second.is_gga() or kernels_[i].second.is_mgga()) {
+        if (kernels_[i].second.is_gga() || kernels_[i].second.is_mgga()) {
           _scal(len_v2rhosigma_buffer, kernels_[i].first, v2rhosigma);
           _scal(len_v2sigma2_buffer, kernels_[i].first, v2sigma2);
         }