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Add M06-2X and PKZB Implementations (#41)
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* Add EXCHCXX_ENABLE_LIBXC option to disable LibXC backend on request

* Bump to Libxc 7.0.0, update impls and scripts, add impls of M062X_{X,C}

* Added M062X as a Functional implementation

* Add PKZB implementation

* remove debug statement

* Add XC Functional impl of PKZB
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@wavefunction91
wavefunction91 authored Jan 6, 2025
1 parent cfe5eaf commit f932a1b
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Showing 26 changed files with 5,034 additions and 109 deletions.
6 changes: 3 additions & 3 deletions CMakeLists.txt
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Expand Up @@ -57,7 +57,7 @@ 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 @@ -71,10 +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 )
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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',
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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
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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