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Merged
wavefunction91 merged 7 commits into from
Jan 6, 2025
Merged

Add M06-2X and PKZB Implementations #41

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11089a2
Add EXCHCXX_ENABLE_LIBXC option to disable LibXC backend on request
wavefunction91 Dec 5, 2024
315a8e2
Bump to Libxc 7.0.0, update impls and scripts, add impls of M062X_{X,C}
wavefunction91 Dec 11, 2024
997bd16
Added M062X as a Functional implementation
wavefunction91 Dec 11, 2024
5a6049b
Add PKZB implementation
wavefunction91 Dec 12, 2024
7a17530
remove debug statement
wavefunction91 Dec 12, 2024
a14655f
Add XC Functional impl of PKZB
wavefunction91 Dec 12, 2024
78c5f15
Merge branch 'master' into feature/more_mgga
wavefunction91 Dec 14, 2024
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16 changes: 11 additions & 5 deletions CMakeLists.txt
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Expand Up @@ -9,6 +9,7 @@ option( EXCHCXX_ENABLE_BENCHMARK "Enable Performance Benchmark" OFF )
option( EXCHCXX_ENABLE_CUDA "Enable Device Code (CUDA)" OFF )
option( EXCHCXX_ENABLE_HIP "Enable Device Code (HIP)" OFF )
option( EXCHCXX_ENABLE_SYCL "Enable Device Code (SYCL)" OFF )
option( EXCHCXX_ENABLE_LIBXC "Enable Libxc Backend" ON )
option( BUILD_SHARED_LIBS "Build Shared Libs" OFF )


Expand Down Expand Up @@ -53,9 +54,10 @@ if( EXCHCXX_ENABLE_HIP )
endif()


if(EXCHCXX_ENABLE_LIBXC)

## Find LibXC
find_package( Libxc 6.2.0 CONFIG QUIET )
find_package( Libxc 7.0.0 CONFIG QUIET )

if( ${Libxc_FOUND} )

Expand All @@ -69,10 +71,10 @@ else()
FetchContent_Declare(
libxc
GIT_REPOSITORY https://gitlab.com/libxc/libxc.git
GIT_TAG 6.2.0 # v6.2.0
GIT_TAG 7.0.0
PATCH_COMMAND sed -i -e "s/p->info->family != XC_KINETIC/p->info->kind != XC_KINETIC/g" src/work_mgga_inc.c
)
set( Libxc_VERSION 6.2.0 )
set( Libxc_VERSION 7.0.0 )

set( OLD_BUILD_TESTING ${BUILD_TESTING} )
set( BUILD_TESTING OFF CACHE BOOL "" FORCE )
Expand All @@ -96,6 +98,10 @@ else()
set( BUILD_TESTING ${OLD_BUILD_TESTING} CACHE BOOL "" FORCE )

endif()

else( EXCHCXX_ENABLE_LIBXC )
set( Libxc_FOUND FALSE )
endif( EXCHCXX_ENABLE_LIBXC )

add_subdirectory( src )

Expand All @@ -105,13 +111,13 @@ if( NOT DEFINED EXCHCXX_ENABLE_TESTS )
endif()

if( CMAKE_PROJECT_NAME STREQUAL PROJECT_NAME AND EXCHCXX_ENABLE_TESTS AND BUILD_TESTING )
if(${Libxc_FOUND})
if(${Libxc_FOUND} OR NOT EXCHCXX_ENABLE_LIBXC)
message(WARNING "ExchCXX Unit Tests Require Local Patch of Libxc - Disabling")
else()
add_subdirectory( test )
endif()
endif()

if( EXCHCXX_ENABLE_BENCHMARK )
if( EXCHCXX_ENABLE_BENCHMARK AND EXCHCXX_ENABLE_LIBXC )
add_subdirectory( performance )
endif()
68 changes: 67 additions & 1 deletion bin/generate_primitive_kernels.py
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Expand Up @@ -490,7 +490,8 @@ def __init__( self, local_name, libxc_file, ofname, xc_type, dens_tol, exx_coeff

#libxc_prefix = '/Users/meji656/Projects/libxc/src/maple2c/'
#kernel_prefix = '/Users/meji656/Projects/ExchCXX/include/exchcxx/impl/builtin/kernels/'
libxc_prefix = '/home/dbwy/Software/Chemistry/libxc/6.2.0/libxc-6.2.0/src/maple2c/'
#libxc_prefix = '/home/dbwy/Software/Chemistry/libxc/6.2.0/libxc-6.2.0/src/maple2c/'
libxc_prefix = '/home/davidwillia/Development/ExchCXX/libxc-7.0.0/src/maple2c/'
kernel_prefix = 'include/exchcxx/impl/builtin/kernels/'
gen_table = {

Expand Down Expand Up @@ -688,6 +689,71 @@ def __init__( self, local_name, libxc_file, ofname, xc_type, dens_tol, exx_coeff
{'eta': '0.001'}
),

'M062X_X' : GenMetaData( 'BuiltinM062X_X',
libxc_prefix + 'mgga_exc/hyb_mgga_x_m05.c',
kernel_prefix + 'm06_2x_x.hpp',
'MGGA', 1e-15, 0.54,
{'a_0' : '0.46',
'a_1' : '-0.2206052',
'a_2' : '-9.431788e-02',
'a_3' : '2.164494e+00',
'a_4' : '-2.556466e+00',
'a_5' : '-1.422133e+01',
'a_6' : '1.555044e+01',
'a_7' : '3.598078e+01',
'a_8' : '-2.722754e+01',
'a_9' : '-3.924093e+01',
'a_10': '1.522808e+01',
'a_11': '1.522227e+01',
'csi_HF': '1.0',
'cx': '0.54'}
),

'M062X_C' : GenMetaData( 'BuiltinM062X_C',
libxc_prefix + 'mgga_exc/mgga_c_m06l.c',
kernel_prefix + 'm06_2x_c.hpp',
'MGGA', 1e-12, 0.0,
{
'gamma_ss': '0.06',
'gamma_ab': '0.0031',
'alpha_ss': '0.00515088',
'alpha_ab': '0.00304966',
'css_0': '3.097855e-01',
'css_1': '-5.528642e+00',
'css_2': '1.347420e+01',
'css_3': '-3.213623e+01',
'css_4': '2.846742e+01',
'cab_0': '8.833596e-01',
'cab_1': '3.357972e+01',
'cab_2': '-7.043548e+01',
'cab_3': '4.978271e+01',
'cab_4': '-1.852891e+01',
'dss_0': '6.902145e-01',
'dss_1': '9.847204e-02',
'dss_2': '2.214797e-01',
'dss_3': '-1.968264e-03',
'dss_4': '-6.775479e-03',
'dss_5': '0.000000e+00',
'dab_0': '1.166404e-01',
'dab_1': '-9.120847e-02',
'dab_2': '-6.726189e-02',
'dab_3': '6.720580e-05',
'dab_4': '8.448011e-04',
'dab_5': '0.000000e+00',
'Fermi_D_cnst': '1e-10'
}
),

'PKZB_X' : GenMetaData( 'BuiltinPKZB_X',
libxc_prefix + 'mgga_exc/mgga_x_pkzb.c',
kernel_prefix + 'pkzb_x.hpp',
'MGGA', 1e-15, 0., {}),

'PKZB_C' : GenMetaData( 'BuiltinPKZB_C',
libxc_prefix + 'mgga_exc/mgga_c_pkzb.c',
kernel_prefix + 'pkzb_c.hpp',
'MGGA', 1e-13, 0., {}),

'FT98' : GenMetaData( 'BuiltinFT98_X',
libxc_prefix + 'mgga_exc/mgga_x_ft98.c',
kernel_prefix + 'ft98_x.hpp',
Expand Down
6 changes: 5 additions & 1 deletion cmake/ExchCXXConfig.cmake.in
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Expand Up @@ -4,13 +4,17 @@ get_filename_component(ExchCXX_CMAKE_DIR "${CMAKE_CURRENT_LIST_FILE}" PATH)

list(APPEND CMAKE_MODULE_PATH ${ExchCXX_CMAKE_DIR})
include(CMakeFindDependencyMacro)
find_dependency( Libxc @Libxc_VERSION@ EXACT CONFIG )


set( EXCHCXX_ENABLE_CUDA @EXCHCXX_ENABLE_CUDA@ )
set( EXCHCXX_ENABLE_HIP @EXCHCXX_ENABLE_HIP@ )
set( EXCHCXX_ENABLE_SYCL @EXCHCXX_ENABLE_SYCL@ )
set( EXCHCXX_ENABLE_DEVICE @EXCHCXX_ENABLE_DEVICE@ )
set( EXCHCXX_ENABLE_LIBXC @EXCHCXX_ENABLE_LIBXC@ )

if( EXCHCXX_ENABLE_LIBXC )
find_dependency( Libxc @Libxc_VERSION@ EXACT CONFIG )
endif()

if( EXCHCXX_ENABLE_CUDA )
find_dependency( CUDAToolkit @CUDAToolkit_VERSION@ EXACT )
Expand Down
4 changes: 4 additions & 0 deletions include/exchcxx/enums/backend.hpp
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Expand Up @@ -49,10 +49,14 @@
namespace ExchCXX {

enum class Backend {
#ifdef EXCHCXX_ENABLE_LIBXC
libxc,
#endif
builtin
};

#ifdef EXCHCXX_ENABLE_LIBXC
using libxc_name_string = detail::NamedType<std::string, struct LibxcNameString>;
#endif

}
2 changes: 2 additions & 0 deletions include/exchcxx/enums/functionals.hpp
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Expand Up @@ -60,6 +60,8 @@ enum class Functional {
SCAN,
R2SCAN,
R2SCANL,
M062X,
PKZB,
EPC17_1,
EPC17_2,
EPC18_1,
Expand Down
5 changes: 5 additions & 0 deletions include/exchcxx/enums/kernels.hpp
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Expand Up @@ -93,6 +93,11 @@ enum class Kernel {
R2SCANL_C,
R2SCANL_X,
FT98_X,
M062X_X,
M062X_C,
PKZB_X,
PKZB_C,


// KEDFs
PC07_K,
Expand Down
1 change: 1 addition & 0 deletions include/exchcxx/exchcxx_config.hpp.in
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Expand Up @@ -49,6 +49,7 @@
#cmakedefine EXCHCXX_ENABLE_HIP
#cmakedefine EXCHCXX_ENABLE_SYCL
#cmakedefine EXCHCXX_ENABLE_DEVICE
#cmakedefine EXCHCXX_ENABLE_LIBXC


#ifdef EXCHCXX_ENABLE_CUDA
Expand Down
5 changes: 5 additions & 0 deletions include/exchcxx/factory/xc_kernel.hpp
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Expand Up @@ -54,17 +54,22 @@

namespace ExchCXX {

#ifdef EXCHCXX_ENABLE_LIBXC
XCKernel libxc_kernel_factory(const Kernel, const Spin );
XCKernel libxc_kernel_factory(const std::string xc_name, const Spin polar );
#endif

XCKernel builtin_kernel_factory( Kernel, Spin );

static inline XCKernel kernel_factory(
Backend backend, Kernel kern, Spin polar
) {

#ifdef EXCHCXX_ENABLE_LIBXC
if( backend == Backend::libxc )
return libxc_kernel_factory( kern, polar );
else
#endif
return builtin_kernel_factory( kern, polar );

}
Expand Down
4 changes: 4 additions & 0 deletions include/exchcxx/impl/builtin/fwd.hpp
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Expand Up @@ -76,6 +76,10 @@ struct BuiltinSCAN_X;
struct BuiltinSCAN_C;
struct BuiltinR2SCAN_X;
struct BuiltinR2SCAN_C;
struct BuiltinM062X_X;
struct BuiltinM062X_C;
struct BuiltinPKZB_X;
struct BuiltinPKZB_C;
struct BuiltinFT98_X;

struct BuiltinPC07_K;
Expand Down
4 changes: 4 additions & 0 deletions include/exchcxx/impl/builtin/kernels.hpp
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Expand Up @@ -77,6 +77,10 @@
#include <exchcxx/impl/builtin/kernels/scanl_x.hpp>
#include <exchcxx/impl/builtin/kernels/r2scanl_c.hpp>
#include <exchcxx/impl/builtin/kernels/r2scanl_x.hpp>
#include <exchcxx/impl/builtin/kernels/m06_2x_x.hpp>
#include <exchcxx/impl/builtin/kernels/m06_2x_c.hpp>
#include <exchcxx/impl/builtin/kernels/pkzb_x.hpp>
#include <exchcxx/impl/builtin/kernels/pkzb_c.hpp>

#include <exchcxx/impl/builtin/kernels/pc07_k.hpp>
#include <exchcxx/impl/builtin/kernels/pc07opt_k.hpp>
Expand Down
34 changes: 17 additions & 17 deletions include/exchcxx/impl/builtin/kernels/ft98_x.hpp
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Expand Up @@ -77,7 +77,7 @@ struct kernel_traits< BuiltinFT98_X > :
const double t31 = safe_math::sqrt( t30 );
const double t32 = a * t31;
const double t33 = b1 * sigma;
const double t35 = t28 * t33 + 0.1e1;
const double t35 = t33 * t28 + 0.1e1;
const double t36 = pow_1_4( t35 );
const double t37 = t36 * t36;
const double t38 = t37 * t36;
Expand Down Expand Up @@ -130,15 +130,15 @@ struct kernel_traits< BuiltinFT98_X > :
const double t109 = safe_math::sqrt( t108 );
const double t110 = t106 + t109;
const double t112 = piecewise_functor_5( t79, -0.4e1 * t67 + 0.4e1 * t74 + 0.2e1 * b2 - 0.1e1 / t76 / 0.2e1 + t87 / 0.8e1 - t91 / 0.16e2, t97, 0.1e1 - t68 + t75 + b2 + t85 / 0.2e1 - t89 / 0.8e1 + t100 / 0.16e2 - 0.5e1 / 0.128e3 * t102, 0.1e1 / t110 );
const double t114 = t112 * t60 + 0.1e1;
const double t114 = t60 * t112 + 0.1e1;
const double t116 = t115 * t60;
const double t118 = t112 * t116 + 0.1e1;
const double t118 = t116 * t112 + 0.1e1;
const double t119 = t118 * t118;
const double t120 = t119 * t118;
const double t121 = 0.1e1 / t120;
const double t122 = t114 * t121;
const double t123 = t122 * t49;
const double t125 = t123 * t56 + t40 * t42 + 0.1e1;
const double t125 = t56 * t123 + t40 * t42 + 0.1e1;
const double t133 = b * sigma;
const double t137 = 0.1e1 + 0.81e2 / 0.4e1 * t130 * t131 * t133 * t28;
const double t138 = 0.1e1 / t137;
Expand Down Expand Up @@ -192,7 +192,7 @@ struct kernel_traits< BuiltinFT98_X > :
const double t31 = safe_math::sqrt( t30 );
const double t32 = a * t31;
const double t33 = b1 * sigma;
const double t35 = t28 * t33 + 0.1e1;
const double t35 = t33 * t28 + 0.1e1;
const double t36 = pow_1_4( t35 );
const double t37 = t36 * t36;
const double t38 = t37 * t36;
Expand Down Expand Up @@ -245,15 +245,15 @@ struct kernel_traits< BuiltinFT98_X > :
const double t109 = safe_math::sqrt( t108 );
const double t110 = t106 + t109;
const double t112 = piecewise_functor_5( t79, -0.4e1 * t67 + 0.4e1 * t74 + 0.2e1 * b2 - 0.1e1 / t76 / 0.2e1 + t87 / 0.8e1 - t91 / 0.16e2, t97, 0.1e1 - t68 + t75 + b2 + t85 / 0.2e1 - t89 / 0.8e1 + t100 / 0.16e2 - 0.5e1 / 0.128e3 * t102, 0.1e1 / t110 );
const double t114 = t112 * t60 + 0.1e1;
const double t114 = t60 * t112 + 0.1e1;
const double t116 = t115 * t60;
const double t118 = t112 * t116 + 0.1e1;
const double t118 = t116 * t112 + 0.1e1;
const double t119 = t118 * t118;
const double t120 = t119 * t118;
const double t121 = 0.1e1 / t120;
const double t122 = t114 * t121;
const double t123 = t122 * t49;
const double t125 = t123 * t56 + t40 * t42 + 0.1e1;
const double t125 = t56 * t123 + t40 * t42 + 0.1e1;
const double t133 = b * sigma;
const double t137 = 0.1e1 + 0.81e2 / 0.4e1 * t130 * t131 * t133 * t28;
const double t138 = 0.1e1 / t137;
Expand Down Expand Up @@ -296,7 +296,7 @@ struct kernel_traits< BuiltinFT98_X > :
const double t222 = piecewise_functor_3( t105, t201, 0.0 );
const double t223 = 0.1e1 / t109;
const double t224 = t223 * t106;
const double t226 = t222 * t224 + t222;
const double t226 = t224 * t222 + t222;
const double t228 = piecewise_functor_5( t79, 0.64e2 / 0.3e1 * t192 - 0.4e2 / 0.3e1 * t196 + t198 * t201 / 0.2e1 - 0.3e1 / 0.8e1 * t204 * t201 + 0.5e1 / 0.16e2 * t207 * t201, t97, t199 - t200 + t76 * t201 - t86 * t201 / 0.2e1 + 0.3e1 / 0.8e1 * t90 * t201 - 0.5e1 / 0.16e2 * t216 * t201, -t221 * t226 );
const double t229 = t228 * t121;
const double t230 = t229 * t49;
Expand All @@ -315,15 +315,15 @@ struct kernel_traits< BuiltinFT98_X > :
const double t249 = 0.1e1 / t248;
const double t251 = t125 * t249 * t130;
const double t253 = t252 * t172;
const double t256 = t138 * t246 + 0.54e2 * t251 * t253;
const double t256 = t246 * t138 + 0.54e2 * t251 * t253;
const double t261 = piecewise_functor_3( t3, 0.0, -t7 * t146 * t140 / 0.8e1 - 0.3e1 / 0.16e2 * t150 * t152 * t256 );
const double t264 = sigma * t22;
const double t272 = t39 * t23;
const double t275 = t53 * t23;
const double t276 = t275 * t27;
const double t278 = t184 * t23;
const double t279 = t278 * t27;
const double t283 = b * ( 0.2e1 * t175 * t276 - 0.2e1 * t279 * t50 );
const double t283 = b * ( 0.2e1 * t175 * t276 - 0.2e1 * t50 * t279 );
const double t285 = t264 * t66;
const double t287 = t198 * sigma;
const double t288 = t22 * t66;
Expand Down Expand Up @@ -502,15 +502,15 @@ struct kernel_traits< BuiltinFT98_X > :
const double t153 = safe_math::cbrt( t151 );
const double t155 = piecewise_functor_3( t152, t23, t153 * t151 );
const double t156 = t155 * t27;
const double t157 = a1 * sigma_bb;
const double t158 = rho_b * rho_b;
const double t159 = safe_math::cbrt( rho_b );
const double t160 = t159 * t159;
const double t162 = 0.1e1 / t160 / t158;
const double t164 = t157 * t162 + 0.1e1;
const double t164 = a1 * sigma_bb * t162 + 0.1e1;
const double t165 = safe_math::sqrt( t164 );
const double t166 = a * t165;
const double t169 = b1 * sigma_bb * t162 + 0.1e1;
const double t167 = b1 * sigma_bb;
const double t169 = t167 * t162 + 0.1e1;
const double t170 = pow_1_4( t169 );
const double t171 = t170 * t170;
const double t172 = t171 * t170;
Expand Down Expand Up @@ -694,15 +694,15 @@ struct kernel_traits< BuiltinFT98_X > :
const double t153 = safe_math::cbrt( t151 );
const double t155 = piecewise_functor_3( t152, t23, t153 * t151 );
const double t156 = t155 * t27;
const double t157 = a1 * sigma_bb;
const double t158 = rho_b * rho_b;
const double t159 = safe_math::cbrt( rho_b );
const double t160 = t159 * t159;
const double t162 = 0.1e1 / t160 / t158;
const double t164 = t157 * t162 + 0.1e1;
const double t164 = a1 * sigma_bb * t162 + 0.1e1;
const double t165 = safe_math::sqrt( t164 );
const double t166 = a * t165;
const double t169 = b1 * sigma_bb * t162 + 0.1e1;
const double t167 = b1 * sigma_bb;
const double t169 = t167 * t162 + 0.1e1;
const double t170 = pow_1_4( t169 );
const double t171 = t170 * t170;
const double t172 = t171 * t170;
Expand Down
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