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Revert custom GauXC patches (#5610)

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Franz Pöschel 2026-07-20 11:43:17 +02:00 • committed by GitHub
parent a05d36a5d9
commit 3d5583cc72
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2 changed files with 34 additions and 576 deletions
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4
src/xc/xc_gauxc_interface.F
View file

@ -817,6 +817,10 @@ CONTAINS
END IF
IF (nspins == 1) THEN
! xmat factor 2 is applied by both CP2K and GauXC
! "unapply" it here to even things back out.
! This is NOT necessary in the Skala branch.
density_scalar = 0.5_dp*density_scalar
CALL gauxc_integrator_eval_exc_vxc_rks( &
status%status, &
integrator%integrator, &

606
tools/toolchain/scripts/stage6/gauxc-1.1-skala-cp2k-fixes.patch
View file

@ -1,11 +1,8 @@
diff --git a/cmake/gauxc-config.cmake.in b/cmake/gauxc-config.cmake.in
index c6c4c2d4..b517ccc5 100644
index c6c4c2d4..35e426af 100644
--- a/cmake/gauxc-config.cmake.in
+++ b/cmake/gauxc-config.cmake.in
@@ -6,6 +6,14 @@ list(PREPEND CMAKE_MODULE_PATH ${GauXC_CMAKE_DIR} )
list(PREPEND CMAKE_MODULE_PATH ${GauXC_CMAKE_DIR}/linalg-cmake-modules )
include(CMakeFindDependencyMacro)
@@ -8,0 +9,8 @@ include(CMakeFindDependencyMacro)
+if(POLICY CMP0144)
+ cmake_policy(PUSH)
+ cmake_policy(SET CMP0144 NEW)
@ -14,13 +11,7 @@ index c6c4c2d4..b517ccc5 100644
+ endif()
+ set(CMAKE_POLICY_DEFAULT_CMP0144 NEW)
+endif()
# Always Required Dependencies
find_dependency( ExchCXX )
find_dependency( IntegratorXX )
@@ -91,4 +99,13 @@ if(NOT TARGET gauxc::gauxc)
include("${GauXC_CMAKE_DIR}/gauxc-targets.cmake")
endif()
@@ -93,0 +102,9 @@ endif()
+if(POLICY CMP0144)
+ if(DEFINED _GAUXC_PREV_CMAKE_POLICY_DEFAULT_CMP0144)
+ set(CMAKE_POLICY_DEFAULT_CMP0144 "${_GAUXC_PREV_CMAKE_POLICY_DEFAULT_CMP0144}")
@ -30,7 +21,33 @@ index c6c4c2d4..b517ccc5 100644
+ unset(_GAUXC_PREV_CMAKE_POLICY_DEFAULT_CMP0144)
+ cmake_policy(POP)
+endif()
set(GauXC_LIBRARIES gauxc::gauxc)
diff --git a/external/gau2grid/generated_source/gau2grid/gau2grid_pragma.h b/external/gau2grid/generated_source/gau2grid/gau2grid_pragma.h
--- a/external/gau2grid/generated_source/gau2grid/gau2grid_pragma.h
+++ b/external/gau2grid/generated_source/gau2grid/gau2grid_pragma.h
@@ -14,0 +15,8 @@
+#if (defined(__GNUC__) || defined(__GNUG__)) && \
+ !defined(__APPLE__) && !defined(__clang__)
+static inline void* gg_aligned_alloc(const size_t alignment, const size_t size) {
+ const size_t aligned_size =
+ ((size + alignment - 1) / alignment) * alignment;
+ return aligned_alloc(alignment, aligned_size);
+}
+#endif
@@ -15,0 +24 @@
+
@@ -70 +79 @@
- #define ALIGNED_MALLOC(alignment, size) aligned_alloc(alignment, size)
+ #define ALIGNED_MALLOC(alignment, size) gg_aligned_alloc(alignment, size)
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index a9e60fd8..29b0949d 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -122,1 +122,4 @@ if ( GAUXC_HAS_ONEDFT )
- target_link_libraries( gauxc PUBLIC "${TORCH_LIBRARIES}" nlohmann_json::nlohmann_json)
+ get_target_property(GAUXC_NLOHMANN_JSON_INCLUDE_DIRS
+ nlohmann_json::nlohmann_json INTERFACE_INCLUDE_DIRECTORIES)
+ target_include_directories(gauxc PRIVATE ${GAUXC_NLOHMANN_JSON_INCLUDE_DIRS})
+ target_link_libraries( gauxc PUBLIC "${TORCH_LIBRARIES}")
diff --git a/cmake/gauxc-exchcxx.cmake b/cmake/gauxc-exchcxx.cmake
index 412df9b3..011ae844 100644
--- a/cmake/gauxc-exchcxx.cmake
@ -81,129 +98,6 @@ index b6bbbf0e..502067d2 100644
+ endif()
+endif()
diff --git a/external/gau2grid/generated_source/gau2grid/gau2grid_pragma.h b/external/gau2grid/generated_source/gau2grid/gau2grid_pragma.h
index f6033886..4bbbf13f 100644
--- a/external/gau2grid/generated_source/gau2grid/gau2grid_pragma.h
+++ b/external/gau2grid/generated_source/gau2grid/gau2grid_pragma.h
@@ -14,0 +15,9 @@
+#if (defined(__GNUC__) || defined(__GNUG__)) && \
+ !defined(__APPLE__) && !defined(__clang__)
+static inline void* gg_aligned_alloc(const size_t alignment, const size_t size) {
+ const size_t aligned_size =
+ ((size + alignment - 1) / alignment) * alignment;
+ return aligned_alloc(alignment, aligned_size);
+}
+#endif
+
@@ -67,7 +76,7 @@
#elif defined(__GNUC__) || defined(__GNUG__)
// pragmas for GCC
- #define ALIGNED_MALLOC(alignment, size) aligned_alloc(alignment, size)
+ #define ALIGNED_MALLOC(alignment, size) gg_aligned_alloc(alignment, size)
#define ALIGNED_FREE(ptr) free(ptr)
#define ASSUME_ALIGNED(ptr, width)
diff --git a/include/gauxc/xc_integrator_settings.hpp b/include/gauxc/xc_integrator_settings.hpp
index a63899e6..9031be78 100644
--- a/include/gauxc/xc_integrator_settings.hpp
+++ b/include/gauxc/xc_integrator_settings.hpp
@@ -23,6 +23,9 @@ struct IntegratorSettingsSNLinK : public IntegratorSettingsEXX {
struct IntegratorSettingsXC { virtual ~IntegratorSettingsXC() noexcept = default; };
struct IntegratorSettingsKS : public IntegratorSettingsXC {
double gks_dtol = 1e-12;
+ // RKS density matrices are interpreted as one-spin densities by default.
+ // Set this when the caller provides the spin-summed closed-shell density.
+ bool rks_density_matrix_is_spin_summed = false;
};
struct OneDFTSettings : public IntegratorSettingsXC {
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index a9e60fd8..29b0949d 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -119,7 +119,10 @@ if( GAUXC_HAS_MPI )
endif()
if ( GAUXC_HAS_ONEDFT )
- target_link_libraries( gauxc PUBLIC "${TORCH_LIBRARIES}" nlohmann_json::nlohmann_json)
+ get_target_property(GAUXC_NLOHMANN_JSON_INCLUDE_DIRS
+ nlohmann_json::nlohmann_json INTERFACE_INCLUDE_DIRECTORIES)
+ target_include_directories(gauxc PRIVATE ${GAUXC_NLOHMANN_JSON_INCLUDE_DIRS})
+ target_link_libraries( gauxc PUBLIC "${TORCH_LIBRARIES}")
endif()
add_subdirectory( runtime_environment )
diff --git a/src/c-api/c_xc_integrator.cxx b/src/c-api/c_xc_integrator.cxx
index 534eb3d0..f1efc430 100644
--- a/src/c-api/c_xc_integrator.cxx
+++ b/src/c-api/c_xc_integrator.cxx
@@ -200,12 +200,14 @@ void gauxc_integrator_eval_exc_rks(
detail::gauxc_status_handle(status, 1, "Exc output pointer cannot be null");
return;
}
+ IntegratorSettingsKS ks_settings{};
+ ks_settings.rks_density_matrix_is_spin_summed = true;
try {
detail::get_xc_integrator_ptr(integrator)->eval_exc(
m, n,
density_matrix, ldp,
exc,
- IntegratorSettingsXC{} );
+ ks_settings );
} catch (std::exception& e) {
detail::gauxc_status_handle(status, 1, e.what());
}
@@ -333,13 +335,15 @@ void gauxc_integrator_eval_exc_vxc_rks(
detail::gauxc_status_handle(status, 1, "VXC matrix pointer cannot be null");
return;
}
+ IntegratorSettingsKS ks_settings{};
+ ks_settings.rks_density_matrix_is_spin_summed = true;
try {
detail::get_xc_integrator_ptr(integrator)->eval_exc_vxc(
m, n,
density_matrix, ldp,
vxc_matrix, vxc_ld,
exc,
- IntegratorSettingsXC{} );
+ ks_settings );
} catch (std::exception& e) {
detail::gauxc_status_handle(status, 1, e.what());
}
@@ -565,12 +569,14 @@ void gauxc_integrator_eval_exc_grad_rks(
detail::gauxc_status_handle(status, 1, "Exc gradient output pointer cannot be null");
return;
}
+ IntegratorSettingsEXC_GRAD exc_grad_settings{};
+ exc_grad_settings.rks_density_matrix_is_spin_summed = true;
try {
detail::get_xc_integrator_ptr(integrator)->eval_exc_grad(
m, n,
density_matrix, ldp,
exc_grad,
- IntegratorSettingsXC{} );
+ exc_grad_settings );
} catch (std::exception& e) {
detail::gauxc_status_handle(status, 1, e.what());
}
@@ -726,13 +732,15 @@ void gauxc_integrator_eval_fxc_contraction_rks(
detail::gauxc_status_handle(status, 1, "FXC output pointer cannot be null");
return;
}
+ IntegratorSettingsKS ks_settings{};
+ ks_settings.rks_density_matrix_is_spin_summed = true;
try {
detail::get_xc_integrator_ptr(integrator)->eval_fxc_contraction(
m, n,
density_matrix, ldp,
t_density_matrix, ldtp,
fxc, ldfxc,
- IntegratorSettingsXC{} );
+ ks_settings );
} catch (std::exception& e) {
detail::gauxc_status_handle(status, 1, e.what());
}
diff --git a/src/xc_integrator/local_work_driver/factory.cxx b/src/xc_integrator/local_work_driver/factory.cxx
index fd6b86ad..3547e1d3 100644
--- a/src/xc_integrator/local_work_driver/factory.cxx
@ -241,443 +135,3 @@ index fd6b86ad..3547e1d3 100644
(void)(settings);
switch(ex) {
diff --git a/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator.hpp b/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator.hpp
index 1287835e..91027539 100644
--- a/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator.hpp
+++ b/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator.hpp
@@ -128,7 +128,8 @@ protected:
const value_type* Py, int64_t ldpy,
const value_type* Px, int64_t ldpx,
host_task_iterator task_begin, host_task_iterator task_end,
- XCDeviceData& device_data, bool do_vxc );
+ XCDeviceData& device_data, bool do_vxc,
+ const IntegratorSettingsXC& settings );
void exc_vxc_local_work_( const basis_type& basis, const value_type* Ps, int64_t ldps,
const value_type* Pz, int64_t ldpz,
@@ -139,7 +140,7 @@ protected:
value_type* VXCy, int64_t ldvxcy,
value_type* VXCx, int64_t ldvxcx, value_type* EXC, value_type *N_EL,
host_task_iterator task_begin, host_task_iterator task_end,
- XCDeviceData& device_data );
+ XCDeviceData& device_data, const IntegratorSettingsXC& settings );
void pre_onedft_local_work_( const basis_type& basis, const value_type* Ps, int64_t ldps,
const value_type* Pz, int64_t ldpz,
@@ -159,7 +160,7 @@ protected:
const value_type* tPs, int64_t ldtps,
const value_type* tPz, int64_t ldtpz,
host_task_iterator task_begin, host_task_iterator task_end,
- XCDeviceData& device_data);
+ XCDeviceData& device_data, const IntegratorSettingsXC& settings);
void fxc_contraction_local_work_( const basis_type& basis, const value_type* Ps, int64_t ldps,
const value_type* Pz, int64_t ldpz,
@@ -169,7 +170,7 @@ protected:
value_type* FXCs, int64_t ldfxcs,
value_type* FXCz, int64_t ldfxcz,
host_task_iterator task_begin, host_task_iterator task_end,
- XCDeviceData& device_data );
+ XCDeviceData& device_data, const IntegratorSettingsXC& settings );
void eval_exc_grad_local_work_( const basis_type& basis, const value_type* Ps, int64_t ldps,
const value_type* Pz, int64_t ldpz,
diff --git a/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc.hpp b/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc.hpp
index 9a2a7cf4..b6f4a3da 100644
--- a/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc.hpp
+++ b/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc.hpp
@@ -59,7 +59,7 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
exc_vxc_local_work_( basis, Ps, ldps, Pz, ldpz, Py, ldpy, Px, ldpx,
// Passing nullptr for VXCs disables VXC entirely
nullptr, 0, nullptr, 0, nullptr, 0, nullptr, 0, EXC, &N_EL,
- tasks.begin(), tasks.end(), *device_data_ptr);
+ tasks.begin(), tasks.end(), *device_data_ptr, settings);
});
GAUXC_MPI_CODE(
@@ -100,4 +100,3 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
}
}
-
diff --git a/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc_grad.hpp b/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc_grad.hpp
index 6c030bc2..15230d68 100644
--- a/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc_grad.hpp
+++ b/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc_grad.hpp
@@ -168,6 +168,10 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
IntegratorSettingsEXC_GRAD exc_grad_settings;
if( auto* tmp = dynamic_cast<const IntegratorSettingsEXC_GRAD*>(&settings) ) {
exc_grad_settings = *tmp;
+ } else if( auto* ks_tmp = dynamic_cast<const IntegratorSettingsKS*>(&settings) ) {
+ exc_grad_settings.gks_dtol = ks_tmp->gks_dtol;
+ exc_grad_settings.rks_density_matrix_is_spin_summed =
+ ks_tmp->rks_density_matrix_is_spin_summed;
}
// Check that Partition Weights have been calculated
@@ -221,7 +225,8 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
else lwd->eval_collocation_gradient( &device_data );
// Evaluate X matrix and V vars
- const auto xmat_fac = is_rks ? 2.0 : 1.0;
+ const auto xmat_fac =
+ (is_rks and not exc_grad_settings.rks_density_matrix_is_spin_summed) ? 2.0 : 1.0;
const auto need_lapl = func.needs_laplacian();
const auto need_xmat_grad = not func.is_lda();
auto do_xmat_vvar = [&](density_id den_id) {
diff --git a/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc_vxc.hpp b/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc_vxc.hpp
index 6a27521d..42723b94 100644
--- a/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc_vxc.hpp
+++ b/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_exc_vxc.hpp
@@ -110,8 +110,8 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
// If we can do reductions on the device (e.g. NCCL)
// Don't communicate data back to the host before reduction
this->timer_.time_op("XCIntegrator.LocalWork_EXC_VXC", [&](){
- exc_vxc_local_work_( basis, Ps, ldps, Pz, ldpz, Py, ldpy, Px, ldpx, tasks.begin(), tasks.end(),
- *device_data_ptr, true);
+ exc_vxc_local_work_( basis, Ps, ldps, Pz, ldpz, Py, ldpy, Px, ldpx, tasks.begin(), tasks.end(),
+ *device_data_ptr, true, settings);
});
GAUXC_MPI_CODE(
@@ -177,7 +177,7 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
this->timer_.time_op("XCIntegrator.LocalWork_EXC_VXC", [&](){
exc_vxc_local_work_( basis, Ps, ldps, Pz, ldpz, Py, ldpy, Px, ldpx,
VXCs, ldvxcs, VXCz, ldvxcz, VXCy, ldvxcy, VXCx, ldvxcx, EXC,
- &N_EL, tasks.begin(), tasks.end(), *device_data_ptr);
+ &N_EL, tasks.begin(), tasks.end(), *device_data_ptr, settings);
});
GAUXC_MPI_CODE(
@@ -225,7 +225,8 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
const value_type* Py, int64_t ldpy,
const value_type* Px, int64_t ldpx,
host_task_iterator task_begin, host_task_iterator task_end,
- XCDeviceData& device_data, bool do_vxc ) {
+ XCDeviceData& device_data, bool do_vxc,
+ const IntegratorSettingsXC& settings ) {
const bool is_gks = (Pz != nullptr) and (Py != nullptr) and (Px != nullptr);
const bool is_uks = (Pz != nullptr) and (Py == nullptr) and (Px == nullptr);
const bool is_rks = (Ps != nullptr) and (not is_uks and not is_gks);
@@ -243,6 +244,11 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
if( func.is_mgga() and is_gks ) GAUXC_GENERIC_EXCEPTION("GKS mGGAs NYI!");
+ IntegratorSettingsKS ks_settings;
+ if( auto* tmp = dynamic_cast<const IntegratorSettingsKS*>(&settings) ) {
+ ks_settings = *tmp;
+ }
+
// Get basis map
BasisSetMap basis_map(basis,mol);
@@ -312,7 +318,8 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
else if( func.is_gga() ) lwd->eval_collocation_gradient( &device_data );
else lwd->eval_collocation( &device_data );
- const double xmat_fac = is_rks ? 2.0 : 1.0;
+ const double xmat_fac =
+ (is_rks and not ks_settings.rks_density_matrix_is_spin_summed) ? 2.0 : 1.0;
const bool need_xmat_grad = func.is_mgga();
// Evaluate X matrix and V vars
@@ -396,11 +403,12 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
value_type* VXCy, int64_t ldvxcy,
value_type* VXCx, int64_t ldvxcx, value_type* EXC, value_type *N_EL,
host_task_iterator task_begin, host_task_iterator task_end,
- XCDeviceData& device_data ) {
+ XCDeviceData& device_data, const IntegratorSettingsXC& settings ) {
// Get integrate and keep data on device
const bool do_vxc = VXCs;
- exc_vxc_local_work_( basis, Ps, ldps, Pz, ldpz, Py, ldpy, Px, ldpx, task_begin, task_end, device_data, do_vxc );
+ exc_vxc_local_work_( basis, Ps, ldps, Pz, ldpz, Py, ldpy, Px, ldpx,
+ task_begin, task_end, device_data, do_vxc, settings );
auto rt = detail::as_device_runtime(this->load_balancer_->runtime());
rt.device_backend()->master_queue_synchronize();
@@ -414,4 +422,3 @@ void IncoreReplicatedXCDeviceIntegrator<ValueType>::
}
}
-
diff --git a/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_fxc_contraction.hpp b/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_fxc_contraction.hpp
index ffc0ca41..0b813924 100644
--- a/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_fxc_contraction.hpp
+++ b/src/xc_integrator/replicated/device/incore_replicated_xc_device_integrator_fxc_contraction.hpp
@@ -85,7 +85,7 @@ namespace GauXC::detail {
// Don't communicate data back to the host before reduction
this->timer_.time_op("XCIntegrator.LocalWork_FXC", [&](){
fxc_contraction_local_work_( basis, Ps, ldps, Pz, ldpz, tPs, ldtps, tPz, ldtpz,
- tasks.begin(), tasks.end(), *device_data_ptr);
+ tasks.begin(), tasks.end(), *device_data_ptr, ks_settings);
});
GAUXC_MPI_CODE(
@@ -127,7 +127,8 @@ namespace GauXC::detail {
// data from device
this->timer_.time_op("XCIntegrator.LocalWork_FXC", [&](){
fxc_contraction_local_work_( basis, Ps, ldps, Pz, ldpz, tPs, ldtps, tPz, ldtpz, &N_EL,
- FXCs, ldfxcs, FXCz, ldfxcz, tasks.begin(), tasks.end(), *device_data_ptr);
+ FXCs, ldfxcs, FXCz, ldfxcz, tasks.begin(), tasks.end(), *device_data_ptr,
+ ks_settings);
});
GAUXC_MPI_CODE(
@@ -160,7 +161,7 @@ namespace GauXC::detail {
const value_type* tPs, int64_t ldtps,
const value_type* tPz, int64_t ldtpz,
host_task_iterator task_begin, host_task_iterator task_end,
- XCDeviceData& device_data) {
+ XCDeviceData& device_data, const IntegratorSettingsXC& settings) {
const bool is_uks = (Pz != nullptr);
const bool is_rks = !is_uks;
if (not is_rks and not is_uks) {
@@ -175,6 +176,11 @@ namespace GauXC::detail {
const auto& func = *this->func_;
const auto& mol = this->load_balancer_->molecule();
+ IntegratorSettingsKS ks_settings;
+ if( auto* tmp = dynamic_cast<const IntegratorSettingsKS*>(&settings) ) {
+ ks_settings = *tmp;
+ }
+
// Get basis map
BasisSetMap basis_map(basis,mol);
@@ -243,7 +249,8 @@ namespace GauXC::detail {
else if( func.is_gga() ) lwd->eval_collocation_gradient( &device_data );
else lwd->eval_collocation( &device_data );
- const double xmat_fac = is_rks ? 2.0 : 1.0;
+ const double xmat_fac =
+ (is_rks and not ks_settings.rks_density_matrix_is_spin_summed) ? 2.0 : 1.0;
const bool need_xmat_grad = func.is_mgga();
// Evaluate X matrix and V vars
@@ -327,11 +334,11 @@ namespace GauXC::detail {
value_type* FXCs, int64_t ldfxcs,
value_type* FXCz, int64_t ldfxcz,
host_task_iterator task_begin, host_task_iterator task_end,
- XCDeviceData& device_data ) {
+ XCDeviceData& device_data, const IntegratorSettingsXC& settings ) {
// Get integrate and keep data on device
fxc_contraction_local_work_( basis, Ps, ldps, Pz, ldpz, tPs, ldtps, tPz, ldtpz,
- task_begin, task_end, device_data);
+ task_begin, task_end, device_data, settings);
auto rt = detail::as_device_runtime(this->load_balancer_->runtime());
rt.device_backend()->master_queue_synchronize();
diff --git a/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_exc_grad.hpp b/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_exc_grad.hpp
index f04ae24b..b3c5db95 100644
--- a/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_exc_grad.hpp
+++ b/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_exc_grad.hpp
@@ -126,6 +126,10 @@ void ReferenceReplicatedXCHostIntegrator<ValueType>::
IntegratorSettingsEXC_GRAD exc_grad_settings;
if( auto* tmp = dynamic_cast<const IntegratorSettingsEXC_GRAD*>(&settings) ) {
exc_grad_settings = *tmp;
+ } else if( auto* ks_tmp = dynamic_cast<const IntegratorSettingsKS*>(&settings) ) {
+ exc_grad_settings.gks_dtol = ks_tmp->gks_dtol;
+ exc_grad_settings.rks_density_matrix_is_spin_summed =
+ ks_tmp->rks_density_matrix_is_spin_summed;
}
// Get basis map
@@ -330,7 +334,8 @@ void ReferenceReplicatedXCHostIntegrator<ValueType>::
// Evaluate X matrix (2 * P * B/Bx/By/Bz) -> store in Z
// XXX: This assumes that bfn + gradients are contiguous in memory
- const auto xmat_fac = is_rks ? 2.0 : 1.0;
+ const auto xmat_fac =
+ (is_rks and not exc_grad_settings.rks_density_matrix_is_spin_summed) ? 2.0 : 1.0;
const int xmat_len = func.is_lda() ? 1 : 4;
lwd->eval_xmat( xmat_len*npts, nbf, nbe, submat_map, xmat_fac, Ps, ldps, basis_eval, nbe,
xNmat, nbe, nbe_scr );
diff --git a/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_exc_vxc.hpp b/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_exc_vxc.hpp
index 29878c50..94774eb5 100644
--- a/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_exc_vxc.hpp
+++ b/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_exc_vxc.hpp
@@ -385,7 +385,8 @@ void ReferenceReplicatedXCHostIntegrator<ValueType>::
// Evaluate X matrix (fac * P * B) -> store in Z
- const auto xmat_fac = is_rks ? 2.0 : 1.0; // TODO Fix for spinor RKS input
+ const auto xmat_fac =
+ (is_rks and not ks_settings.rks_density_matrix_is_spin_summed) ? 2.0 : 1.0;
lwd->eval_xmat( mgga_dim_scal * npts, nbf, nbe, submat_map, xmat_fac, Ps, ldps, basis_eval, nbe,
zmat, nbe, nbe_scr );
diff --git a/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_fxc_contraction.hpp b/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_fxc_contraction.hpp
index 192fe0f8..473e56f7 100644
--- a/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_fxc_contraction.hpp
+++ b/src/xc_integrator/replicated/host/reference_replicated_xc_host_integrator_fxc_contraction.hpp
@@ -387,7 +387,8 @@ void ReferenceReplicatedXCHostIntegrator<ValueType>::
// Evaluate X matrix (fac * P * B) -> store in Z
- const auto xmat_fac = is_rks ? 2.0 : 1.0; // TODO Fix for spinor RKS input
+ const auto xmat_fac =
+ (is_rks and not ks_settings.rks_density_matrix_is_spin_summed) ? 2.0 : 1.0;
lwd->eval_xmat( mgga_dim_scal * npts, nbf, nbe, submat_map, xmat_fac, Ps, ldps, basis_eval, nbe,
zmat, nbe, nbe_scr );
// X matrix for Pz
diff --git a/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator.hpp b/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator.hpp
index 40e9512f..ceaaee1a 100644
--- a/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator.hpp
+++ b/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator.hpp
@@ -139,7 +139,9 @@ protected:
value_type* VXCy, int64_t ldvxcy,
value_type* VXCx, int64_t ldvxcx,
value_type* EXC, value_type *N_EL,
- host_task_iterator task_begin, host_task_iterator task_end, incore_integrator_type& incore_integrator
+ host_task_iterator task_begin, host_task_iterator task_end,
+ incore_integrator_type& incore_integrator,
+ const IntegratorSettingsXC& ks_settings
);
@@ -152,7 +154,9 @@ protected:
value_type* VXCz, int64_t ldvxcz,
value_type* VXCy, int64_t ldvxcy,
value_type* VXCx, int64_t ldvxcx,
- value_type* EXC, value_type* N_EL, incore_integrator_type& incore_integrator);
+ value_type* EXC, value_type* N_EL,
+ incore_integrator_type& incore_integrator,
+ const IntegratorSettingsXC& ks_settings);
public:
template <typename... Args>
diff --git a/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc.hpp b/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc.hpp
index 2a5565c9..02126e12 100644
--- a/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc.hpp
+++ b/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc.hpp
@@ -38,7 +38,7 @@ void ShellBatchedReplicatedXCIntegrator<BaseIntegratorType, IncoreIntegratorType
const value_type* Pz, int64_t ldpz,
const value_type* Py, int64_t ldpy,
const value_type* Px, int64_t ldpx,
- value_type* EXC, const IntegratorSettingsXC& /*ks_settings*/) {
+ value_type* EXC, const IntegratorSettingsXC& ks_settings) {
const auto& basis = this->load_balancer_->basis();
@@ -84,7 +84,7 @@ void ShellBatchedReplicatedXCIntegrator<BaseIntegratorType, IncoreIntegratorType
this->timer_.time_op("XCIntegrator.LocalWork", [&](){
exc_vxc_local_work_( basis, Ps, ldps, Pz, ldpz, Py, ldpy, Px, ldpx,
nullptr, 0, nullptr, 0, nullptr, 0, nullptr, 0, EXC,
- &N_EL, tasks.begin(), tasks.end(), incore_integrator );
+ &N_EL, tasks.begin(), tasks.end(), incore_integrator, ks_settings );
});
// Release ownership of LWD back to this integrator instance
@@ -134,4 +134,3 @@ void ShellBatchedReplicatedXCIntegrator<BaseIntegratorType, IncoreIntegratorType
}
}
-
diff --git a/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc_grad.hpp b/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc_grad.hpp
index 1b594e31..caae56d1 100644
--- a/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc_grad.hpp
+++ b/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc_grad.hpp
@@ -22,7 +22,7 @@ void ShellBatchedReplicatedXCIntegrator<BaseIntegratorType, IncoreIntegratorType
eval_exc_grad_( int64_t m, int64_t n, const value_type* P, int64_t ldp, value_type* EXC_GRAD, const IntegratorSettingsXC& settings ) {
GAUXC_GENERIC_EXCEPTION("ShellBatched exc_grad NYI" );
- util::unused(m,n,P,ldp,EXC_GRAD);
+ util::unused(m,n,P,ldp,EXC_GRAD,settings);
}
template <typename BaseIntegratorType, typename IncoreIntegratorType>
@@ -31,7 +31,7 @@ void ShellBatchedReplicatedXCIntegrator<BaseIntegratorType, IncoreIntegratorType
const value_type* Pz, int64_t lpdz, value_type* EXC_GRAD, const IntegratorSettingsXC& settings ) {
GAUXC_GENERIC_EXCEPTION("ShellBatched exc_grad NYI" );
- util::unused(m,n,Ps,ldps,Pz,lpdz,EXC_GRAD);
+ util::unused(m,n,Ps,ldps,Pz,lpdz,EXC_GRAD,settings);
}
template <typename BaseIntegratorType, typename IncoreIntegratorType>
diff --git a/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc_vxc.hpp b/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc_vxc.hpp
index 3dd43f4d..961c3f46 100644
--- a/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc_vxc.hpp
+++ b/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_exc_vxc.hpp
@@ -42,7 +42,7 @@ void ShellBatchedReplicatedXCIntegrator<BaseIntegratorType, IncoreIntegratorType
value_type* VXCz, int64_t ldvxcz,
value_type* VXCy, int64_t ldvxcy,
value_type* VXCx, int64_t ldvxcx,
- value_type* EXC, const IntegratorSettingsXC& /*ks_settings*/) {
+ value_type* EXC, const IntegratorSettingsXC& ks_settings) {
const auto& basis = this->load_balancer_->basis();
@@ -98,7 +98,7 @@ void ShellBatchedReplicatedXCIntegrator<BaseIntegratorType, IncoreIntegratorType
this->timer_.time_op("XCIntegrator.LocalWork", [&](){
exc_vxc_local_work_( basis, Ps, ldps, Pz, ldpz, Py, ldpy, Px, ldpx,
VXCs, ldvxcs, VXCz, ldvxcz, VXCy, ldvxcy, VXCx, ldvxcx, EXC,
- &N_EL, tasks.begin(), tasks.end(), incore_integrator );
+ &N_EL, tasks.begin(), tasks.end(), incore_integrator, ks_settings );
});
// Release ownership of LWD back to this integrator instance
@@ -166,7 +166,8 @@ void ShellBatchedReplicatedXCIntegrator<BaseIntegratorType, IncoreIntegratorType
value_type* VXCx, int64_t ldvxcx,
value_type* EXC, value_type *N_EL,
host_task_iterator task_begin, host_task_iterator task_end,
- incore_integrator_type& incore_integrator ) {
+ incore_integrator_type& incore_integrator,
+ const IntegratorSettingsXC& ks_settings ) {
//incore_integrator.exc_vxc_local_work( basis, P, ldp, VXC, ldvxc, EXC, N_EL, task_begin, task_end, device_data );
//return;
@@ -227,7 +228,7 @@ void ShellBatchedReplicatedXCIntegrator<BaseIntegratorType, IncoreIntegratorType
// Execute task
execute_task_batch( next_task, basis, mol, Ps, ldps, Pz, ldpz,
Py, ldpy, Px, ldpx, VXCs, ldvxcs, VXCz, ldvxcz, VXCy, ldvxcy,
- VXCx, ldvxcx, EXC, N_EL, incore_integrator );
+ VXCx, ldvxcx, EXC, N_EL, incore_integrator, ks_settings );
};
@@ -287,7 +288,8 @@ void ShellBatchedReplicatedXCIntegrator<BaseIntegratorType, IncoreIntegratorType
value_type* VXCy, int64_t ldvxcy,
value_type* VXCx, int64_t ldvxcx,
value_type* EXC, value_type *N_EL,
- incore_integrator_type& incore_integrator ) {
+ incore_integrator_type& incore_integrator,
+ const IntegratorSettingsXC& ks_settings ) {
// Alias information
@@ -398,13 +400,13 @@ void ShellBatchedReplicatedXCIntegrator<BaseIntegratorType, IncoreIntegratorType
incore_integrator.exc_vxc_local_work( basis_subset, Ps_submat, nbe,
Pz_submat, nbe, Py_submat, nbe, Px_submat, nbe, VXCs_submat, nbe,
VXCz_submat, nbe, VXCy_submat, nbe, VXCx_submat, nbe,
- &EXC_tmp, &NEL_tmp, task_begin, task_end, *device_data_ptr_ );
+ &EXC_tmp, &NEL_tmp, task_begin, task_end, *device_data_ptr_, ks_settings );
} else if constexpr (not IncoreIntegratorType::is_device) {
#endif
incore_integrator.exc_vxc_local_work( basis_subset, Ps_submat, nbe,
Pz_submat, nbe, Py_submat, nbe, Px_submat, nbe, VXCs_submat, nbe,
VXCz_submat, nbe, VXCy_submat, nbe, VXCx_submat, nbe,
- &EXC_tmp, &NEL_tmp, IntegratorSettingsKS{}, task_begin, task_end );
+ &EXC_tmp, &NEL_tmp, ks_settings, task_begin, task_end );
#ifdef GAUXC_HAS_DEVICE
}
#endif
@@ -444,4 +446,3 @@ void ShellBatchedReplicatedXCIntegrator<BaseIntegratorType, IncoreIntegratorType
}
}
-
diff --git a/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_fxc_contraction.hpp b/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_fxc_contraction.hpp
index 289de960..6dc916cb 100644
--- a/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_fxc_contraction.hpp
+++ b/src/xc_integrator/shell_batched/shell_batched_replicated_xc_integrator_fxc_contraction.hpp
@@ -41,7 +41,7 @@ void ShellBatchedReplicatedXCIntegrator<BaseIntegratorType, IncoreIntegratorType
const IntegratorSettingsXC& ks_settings ) {
GAUXC_GENERIC_EXCEPTION("ShellBatched FXC contraction NYI");
util::unused(m,n,Ps,ldps,Pz,ldpz,tPs,ldtps,tPz,ldtpz,
- FXCs,ldfxcs,FXCz,ldfxcz);
+ FXCs,ldfxcs,FXCz,ldfxcz,ks_settings);
}