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namespace NCXC is added
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15 files changed

+239
-16
lines changed

‎source/module_hamilt_general/module_xc/NCLibxc/FibonacciGrid.cpp‎

Lines changed: 3 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -1,10 +1,9 @@
11
#include <iostream>
22
#include <vector>
33
#include <cmath>
4+
#include <FibonacciGrid.h>
45

5-
struct Point {
6-
double x, y, z, w;
7-
};
6+
namespace NCXC {
87

98
std::vector<Point> fibonacci_sphere(int samples) {
109
std::vector<Point> points;
@@ -25,7 +24,7 @@ std::vector<Point> fibonacci_sphere(int samples) {
2524
}
2625

2726
return points;
28-
}
27+
}}
2928
/*
3029
int main() {
3130
int samples = 10;

‎source/module_hamilt_general/module_xc/NCLibxc/FibonacciGrid.h‎

Lines changed: 3 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -4,10 +4,12 @@
44

55
#include <vector>
66

7+
namespace NCXC {
8+
79
struct Point {
810
double x, y, z, w;
911
};
1012

1113
std::vector<Point> fibonacci_sphere(int samples);
12-
14+
}
1315
#endif // FIBONACCIGRID_H

‎source/module_hamilt_general/module_xc/NCLibxc/LebedevGrid.cpp‎

Lines changed: 5 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -26,6 +26,8 @@
2626

2727
#include <iomanip>
2828

29+
namespace NCXC {
30+
2931
std::vector<std::array<double, 4>> SphGenOh(int code, double a, double b, double v) {
3032
std::vector<std::array<double, 4>> g;
3133

@@ -6409,6 +6411,9 @@ std::vector<std::array<double, 3>> ConvertToSpherical(const std::vector<std::arr
64096411
}
64106412
return spherical_coords;
64116413
}
6414+
6415+
6416+
}// end of namespace
64126417
/*
64136418
// independent test for this file
64146419
int main() {

‎source/module_hamilt_general/module_xc/NCLibxc/NCLibxc.cpp‎

Lines changed: 6 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -17,6 +17,8 @@
1717
#include <tuple>
1818
#include "module_parameter/parameter.h"
1919

20+
namespace NCXC{
21+
2022
std::vector<std::array<double, 4>> MakeAngularGrid(int grid_level);
2123

2224

@@ -757,4 +759,7 @@ std::tuple<std::vector<double>, std::vector<Matrix2x2>, std::vector<Matrix2x2>>
757759

758760
}
759761
return std::make_tuple(E, Vpure, Vtau);
760-
}
762+
}
763+
764+
765+
}// end of namespace

‎source/module_hamilt_general/module_xc/NCLibxc/NCLibxc.h‎

Lines changed: 7 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -6,7 +6,9 @@
66
#include <complex>
77
#include <utility>
88

9-
// 定义 2x2 复数矩阵类型
9+
namespace NCXC {
10+
11+
// define 2*2 complex matrix
1012
using Matrix2x2 = std::array<std::array<std::complex<double>, 2>, 2>;
1113

1214
class NCLibxc {
@@ -264,10 +266,13 @@ static std::vector<double> gga_torque(int xc_id, const std::vector<double>& n,
264266

265267
//xc local torque from gga
266268
static void gga_local_torque_test();
269+
270+
// xc local torque and xc potential well-defined limit from gga
271+
static void gga_deri_limit();
267272
};
268273

269274
// 声明 MakeAngularGrid 函数
270275
std::vector<std::array<double, 4>> MakeAngularGrid(int grid_level);
271276

272-
277+
}
273278
#endif // NCLIBXC_H

‎source/module_hamilt_general/module_xc/NCLibxc/benchmark_tests.cpp‎

Lines changed: 175 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -1,7 +1,7 @@
11
#include "NCLibxc.h"
22
#include <iostream>
33
#include <iomanip>
4-
4+
namespace NCXC {
55
///////////////////////////////////////////////////////////////////////////////////
66
// collinear limit test for GGA
77
void NCLibxc::gga_collinear_test()
@@ -640,4 +640,178 @@ void NCLibxc::gga_local_torque_test()
640640
<< torque[3*i+1] << ", "
641641
<< torque[3*i+2] << ")" << std::endl;
642642
}
643+
}
644+
645+
// xc local torque and xc potential from gga, prove well-defined torque and potential
646+
void NCLibxc::gga_deri_limit()
647+
{
648+
// We now vary lambda from 1.0 down to 1e-20
649+
int xc_id = 106;
650+
std::complex<double> twoi(0.0, 2.0);
651+
std::complex<double> two(2.0, 0.0);
652+
for (int i = 0; i <= 20; ++i)
653+
{
654+
double lambda = std::pow(10.0, -static_cast<double>(i));
655+
656+
// We only need one point
657+
std::vector<double> n (1, 2.0);
658+
std::vector<double> mx(1, lambda);
659+
std::vector<double> my(1, 0.1*lambda);
660+
std::vector<double> mz(1, 0.01 * lambda);
661+
662+
// All gradients/derivatives set to 0.01
663+
std::vector<double> gradx_n(1, 0.01), grady_n(1, 0.01), gradz_n(1, 0.01);
664+
std::vector<double> gradx_mx(1, 0.01), grady_mx(1, 0.01), gradz_mx(1, 0.01);
665+
std::vector<double> gradx_my(1, 0.01), grady_my(1, 0.01), gradz_my(1, 0.01);
666+
std::vector<double> gradx_mz(1, 0.01), grady_mz(1, 0.01), gradz_mz(1, 0.01);
667+
668+
std::vector<double> grad2xx_n(1, 0.01), grad2yy_n(1, 0.01), grad2zz_n(1, 0.01);
669+
std::vector<double> grad2xy_n(1, 0.01), grad2yz_n(1, 0.01), grad2xz_n(1, 0.01);
670+
std::vector<double> grad2xx_mx(1, 0.01), grad2yy_mx(1, 0.01), grad2zz_mx(1, 0.01);
671+
std::vector<double> grad2xy_mx(1, 0.01), grad2yz_mx(1, 0.01), grad2xz_mx(1, 0.01);
672+
std::vector<double> grad2xx_my(1, 0.01), grad2yy_my(1, 0.01), grad2zz_my(1, 0.01);
673+
std::vector<double> grad2xy_my(1, 0.01), grad2yz_my(1, 0.01), grad2xz_my(1, 0.01);
674+
std::vector<double> grad2xx_mz(1, 0.01), grad2yy_mz(1, 0.01), grad2zz_mz(1, 0.01);
675+
std::vector<double> grad2xy_mz(1, 0.01), grad2yz_mz(1, 0.01), grad2xz_mz(1, 0.01);
676+
677+
std::vector<double> grad3xxx_n(1, 0.01), grad3xxy_n(1, 0.01), grad3xxz_n(1, 0.01);
678+
std::vector<double> grad3xyy_n(1, 0.01), grad3xyz_n(1, 0.01), grad3xzz_n(1, 0.01);
679+
std::vector<double> grad3yyy_n(1, 0.01), grad3yyz_n(1, 0.01), grad3yzz_n(1, 0.01);
680+
std::vector<double> grad3zzz_n(1, 0.01);
681+
682+
std::vector<double> grad3xxx_mx(1, 0.01), grad3xxy_mx(1, 0.01), grad3xxz_mx(1, 0.01);
683+
std::vector<double> grad3xyy_mx(1, 0.01), grad3xyz_mx(1, 0.01), grad3xzz_mx(1, 0.01);
684+
std::vector<double> grad3yyy_mx(1, 0.01), grad3yyz_mx(1, 0.01), grad3yzz_mx(1, 0.01);
685+
std::vector<double> grad3zzz_mx(1, 0.01);
686+
687+
std::vector<double> grad3xxx_my(1, 0.01), grad3xxy_my(1, 0.01), grad3xxz_my(1, 0.01);
688+
std::vector<double> grad3xyy_my(1, 0.01), grad3xyz_my(1, 0.01), grad3xzz_my(1, 0.01);
689+
std::vector<double> grad3yyy_my(1, 0.01), grad3yyz_my(1, 0.01), grad3yzz_my(1, 0.01);
690+
std::vector<double> grad3zzz_my(1, 0.01);
691+
692+
std::vector<double> grad3xxx_mz(1, 0.01), grad3xxy_mz(1, 0.01), grad3xxz_mz(1, 0.01);
693+
std::vector<double> grad3xyy_mz(1, 0.01), grad3xyz_mz(1, 0.01), grad3xzz_mz(1, 0.01);
694+
std::vector<double> grad3yyy_mz(1, 0.01), grad3yyz_mz(1, 0.01), grad3yzz_mz(1, 0.01);
695+
std::vector<double> grad3zzz_mz(1, 0.01);
696+
697+
std::vector<double> grad4xxxx_n(1, 0.01), grad4xxxy_n(1, 0.01), grad4xxxz_n(1, 0.01);
698+
std::vector<double> grad4xxyy_n(1, 0.01), grad4xxyz_n(1, 0.01), grad4xxzz_n(1, 0.01);
699+
std::vector<double> grad4xyyy_n(1, 0.01), grad4xyyz_n(1, 0.01), grad4xyzz_n(1, 0.01);
700+
std::vector<double> grad4xzzz_n(1, 0.01), grad4yyyy_n(1, 0.01), grad4yyyz_n(1, 0.01);
701+
std::vector<double> grad4yyzz_n(1, 0.01), grad4yzzz_n(1, 0.01), grad4zzzz_n(1, 0.01);
702+
703+
std::vector<double> grad4xxxx_mx(1, 0.01), grad4xxxy_mx(1, 0.01), grad4xxxz_mx(1, 0.01);
704+
std::vector<double> grad4xxyy_mx(1, 0.01), grad4xxyz_mx(1, 0.01), grad4xxzz_mx(1, 0.01);
705+
std::vector<double> grad4xyyy_mx(1, 0.01), grad4xyyz_mx(1, 0.01), grad4xyzz_mx(1, 0.01);
706+
std::vector<double> grad4xzzz_mx(1, 0.01), grad4yyyy_mx(1, 0.01), grad4yyyz_mx(1, 0.01);
707+
std::vector<double> grad4yyzz_mx(1, 0.01), grad4yzzz_mx(1, 0.01), grad4zzzz_mx(1, 0.01);
708+
709+
std::vector<double> grad4xxxx_my(1, 0.01), grad4xxxy_my(1, 0.01), grad4xxxz_my(1, 0.01);
710+
std::vector<double> grad4xxyy_my(1, 0.01), grad4xxyz_my(1, 0.01), grad4xxzz_my(1, 0.01);
711+
std::vector<double> grad4xyyy_my(1, 0.01), grad4xyyz_my(1, 0.01), grad4xyzz_my(1, 0.01);
712+
std::vector<double> grad4xzzz_my(1, 0.01), grad4yyyy_my(1, 0.01), grad4yyyz_my(1, 0.01);
713+
std::vector<double> grad4yyzz_my(1, 0.01), grad4yzzz_my(1, 0.01), grad4zzzz_my(1, 0.01);
714+
715+
std::vector<double> grad4xxxx_mz(1, 0.01), grad4xxxy_mz(1, 0.01), grad4xxxz_mz(1, 0.01);
716+
std::vector<double> grad4xxyy_mz(1, 0.01), grad4xxyz_mz(1, 0.01), grad4xxzz_mz(1, 0.01);
717+
std::vector<double> grad4xyyy_mz(1, 0.01), grad4xyyz_mz(1, 0.01), grad4xyzz_mz(1, 0.01);
718+
std::vector<double> grad4xzzz_mz(1, 0.01), grad4yyyy_mz(1, 0.01), grad4yyyz_mz(1, 0.01);
719+
std::vector<double> grad4yyzz_mz(1, 0.01), grad4yzzz_mz(1, 0.01), grad4zzzz_mz(1, 0.01);
720+
721+
// Compute local torque
722+
auto torque = gga_torque(
723+
xc_id, n, mx, my, mz,
724+
gradx_n, grady_n, gradz_n,
725+
gradx_mx, grady_mx, gradz_mx,
726+
gradx_my, grady_my, gradz_my,
727+
gradx_mz, grady_mz, gradz_mz,
728+
grad2xx_n, grad2yy_n, grad2zz_n, grad2xy_n, grad2yz_n, grad2xz_n,
729+
grad2xx_mx, grad2yy_mx, grad2zz_mx, grad2xy_mx, grad2yz_mx, grad2xz_mx,
730+
grad2xx_my, grad2yy_my, grad2zz_my, grad2xy_my, grad2yz_my, grad2xz_my,
731+
grad2xx_mz, grad2yy_mz, grad2zz_mz, grad2xy_mz, grad2yz_mz, grad2xz_mz,
732+
grad3xxx_n, grad3xxy_n, grad3xxz_n, grad3xyy_n, grad3xyz_n, grad3xzz_n,
733+
grad3yyy_n, grad3yyz_n, grad3yzz_n, grad3zzz_n,
734+
grad3xxx_mx, grad3xxy_mx, grad3xxz_mx, grad3xyy_mx, grad3xyz_mx, grad3xzz_mx,
735+
grad3yyy_mx, grad3yyz_mx, grad3yzz_mx, grad3zzz_mx,
736+
grad3xxx_my, grad3xxy_my, grad3xxz_my, grad3xyy_my, grad3xyz_my, grad3xzz_my,
737+
grad3yyy_my, grad3yyz_my, grad3yzz_my, grad3zzz_my,
738+
grad3xxx_mz, grad3xxy_mz, grad3xxz_mz, grad3xyy_mz, grad3xyz_mz, grad3xzz_mz,
739+
grad3yyy_mz, grad3yyz_mz, grad3yzz_mz, grad3zzz_mz,
740+
grad4xxxx_n, grad4xxxy_n, grad4xxxz_n, grad4xxyy_n, grad4xxyz_n, grad4xxzz_n,
741+
grad4xyyy_n, grad4xyyz_n, grad4xyzz_n, grad4xzzz_n, grad4yyyy_n, grad4yyyz_n,
742+
grad4yyzz_n, grad4yzzz_n, grad4zzzz_n,
743+
grad4xxxx_mx, grad4xxxy_mx, grad4xxxz_mx, grad4xxyy_mx, grad4xxyz_mx, grad4xxzz_mx,
744+
grad4xyyy_mx, grad4xyyz_mx, grad4xyzz_mx, grad4xzzz_mx, grad4yyyy_mx, grad4yyyz_mx,
745+
grad4yyzz_mx, grad4yzzz_mx, grad4zzzz_mx,
746+
grad4xxxx_my, grad4xxxy_my, grad4xxxz_my, grad4xxyy_my, grad4xxyz_my, grad4xxzz_my,
747+
grad4xyyy_my, grad4xyyz_my, grad4xyzz_my, grad4xzzz_my, grad4yyyy_my, grad4yyyz_my,
748+
grad4yyzz_my, grad4yzzz_my, grad4zzzz_my,
749+
grad4xxxx_mz, grad4xxxy_mz, grad4xxxz_mz, grad4xxyy_mz, grad4xxyz_mz, grad4xxzz_mz,
750+
grad4xyyy_mz, grad4xyyz_mz, grad4xyzz_mz, grad4xzzz_mz, grad4yyyy_mz, grad4yyyz_mz,
751+
grad4yyzz_mz, grad4yzzz_mz, grad4zzzz_mz
752+
);
753+
754+
// Compute E and V using gga_mc
755+
auto [energy, potential] = gga_mc(
756+
xc_id, n, mx, my, mz,
757+
gradx_n, grady_n, gradz_n,
758+
gradx_mx, grady_mx, gradz_mx,
759+
gradx_my, grady_my, gradz_my,
760+
gradx_mz, grady_mz, gradz_mz,
761+
grad2xx_n, grad2yy_n, grad2zz_n, grad2xy_n, grad2yz_n, grad2xz_n,
762+
grad2xx_mx, grad2yy_mx, grad2zz_mx, grad2xy_mx, grad2yz_mx, grad2xz_mx,
763+
grad2xx_my, grad2yy_my, grad2zz_my, grad2xy_my, grad2yz_my, grad2xz_my,
764+
grad2xx_mz, grad2yy_mz, grad2zz_mz, grad2xy_mz, grad2yz_mz, grad2xz_mz,
765+
grad3xxx_n, grad3xxy_n, grad3xxz_n, grad3xyy_n, grad3xyz_n, grad3xzz_n,
766+
grad3yyy_n, grad3yyz_n, grad3yzz_n, grad3zzz_n,
767+
grad3xxx_mx, grad3xxy_mx, grad3xxz_mx, grad3xyy_mx, grad3xyz_mx, grad3xzz_mx,
768+
grad3yyy_mx, grad3yyz_mx, grad3yzz_mx, grad3zzz_mx,
769+
grad3xxx_my, grad3xxy_my, grad3xxz_my, grad3xyy_my, grad3xyz_my, grad3xzz_my,
770+
grad3yyy_my, grad3yyz_my, grad3yzz_my, grad3zzz_my,
771+
grad3xxx_mz, grad3xxy_mz, grad3xxz_mz, grad3xyy_mz, grad3xyz_mz, grad3xzz_mz,
772+
grad3yyy_mz, grad3yyz_mz, grad3yzz_mz, grad3zzz_mz,
773+
grad4xxxx_n, grad4xxxy_n, grad4xxxz_n, grad4xxyy_n, grad4xxyz_n, grad4xxzz_n,
774+
grad4xyyy_n, grad4xyyz_n, grad4xyzz_n, grad4xzzz_n, grad4yyyy_n, grad4yyyz_n,
775+
grad4yyzz_n, grad4yzzz_n, grad4zzzz_n,
776+
grad4xxxx_mx, grad4xxxy_mx, grad4xxxz_mx, grad4xxyy_mx, grad4xxyz_mx, grad4xxzz_mx,
777+
grad4xyyy_mx, grad4xyyz_mx, grad4xyzz_mx, grad4xzzz_mx, grad4yyyy_mx, grad4yyyz_mx,
778+
grad4yyzz_mx, grad4yzzz_mx, grad4zzzz_mx,
779+
grad4xxxx_my, grad4xxxy_my, grad4xxxz_my, grad4xxyy_my, grad4xxyz_my, grad4xxzz_my,
780+
grad4xyyy_my, grad4xyyz_my, grad4xyzz_my, grad4xzzz_my, grad4yyyy_my, grad4yyyz_my,
781+
grad4yyzz_my, grad4yzzz_my, grad4zzzz_my,
782+
grad4xxxx_mz, grad4xxxy_mz, grad4xxxz_mz, grad4xxyy_mz, grad4xxyz_mz, grad4xxzz_mz,
783+
grad4xyyy_mz, grad4xyyz_mz, grad4xyzz_mz, grad4xzzz_mz, grad4yyyy_mz, grad4yyyz_mz,
784+
grad4yyzz_mz, grad4yzzz_mz, grad4zzzz_mz
785+
);
786+
787+
// Print results
788+
std::cout << std::fixed << std::setprecision(30);
789+
std::cout << "For lambda=" << lambda << ":\n";
790+
791+
// Torque
792+
std::cout << "Torque: ("
793+
<< torque[0] << ", "
794+
<< torque[1] << ", "
795+
<< torque[2] << ")" << std::endl;
796+
797+
// Energy
798+
std::cout << "E = " << n[0]*energy[0] << std::endl;
799+
800+
801+
// Potential V: 2x2 matrix
802+
const auto& mat = potential[0];
803+
double V0 = std::real((mat[0][0]+mat[1][1])/two);
804+
double V1 = std::real((mat[0][1]+mat[1][0])/two);
805+
double V2 = std::real((mat[1][0]-mat[0][1])/twoi);
806+
double V3 = std::real((mat[0][0] - mat[1][1]) / two);
807+
std::cout << "DE/Dn =" << V0
808+
<< ", DE/Dmx = " << V1
809+
<< ", DE/Dmy = " << V2
810+
<< ", DE/Dmz = " << V3 << std::endl;
811+
812+
813+
std::cout << std::endl;
814+
}
815+
}
816+
643817
}

‎source/module_hamilt_general/module_xc/NCLibxc/gga.cpp‎

Lines changed: 5 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -10,6 +10,8 @@
1010
#include <stdexcept>
1111
#include <fstream>
1212

13+
namespace NCXC {
14+
1315
/////////////////////////////////////////////////////////////////////////////////// gga
1416

1517
// post-processing of libxc. get partial derivatives from libxc and integrate them to get the 0th,1st,2nd derivatives of the functional
@@ -37036,4 +37038,6 @@ std::pow(gradx_rho0[i], 4)
3703637038

3703737039

3703837040

37039-
}
37041+
}
37042+
37043+
}//end of namespace

‎source/module_hamilt_general/module_xc/NCLibxc/interface_to_libxc.cpp‎

Lines changed: 3 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -11,6 +11,8 @@ g++ -std=c++11 -o my_program interface_to_libxc.cpp -I/public1/home/scg0213/soft
1111
#include <iostream>
1212
#include <cstdio>
1313

14+
namespace NCXC{
15+
1416
LibxcInterface::LibxcInterface(int xc_id, bool spin_polarized)
1517
{
1618
int spin_option = spin_polarized ? XC_POLARIZED : XC_UNPOLARIZED;
@@ -2483,7 +2485,7 @@ mgga_lxc(rho_up,rho_down,sigma_1,sigma_2,sigma_3,lapl_up,lapl_down,tau_up,tau_do
24832485
}
24842486

24852487

2486-
2488+
}//end of namespace NCXC
24872489

24882490
/////////////////////////////////////////////////////////////
24892491
//meta-GGA START, up to the second derivative

‎source/module_hamilt_general/module_xc/NCLibxc/interface_to_libxc.h‎

Lines changed: 3 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -7,6 +7,8 @@
77
#include <vector>
88
#include <stdexcept>
99

10+
namespace NCXC{
11+
1012
class LibxcInterface
1113
{
1214
private:
@@ -405,5 +407,5 @@ std::vector<double> &v4lapltau3_7, std::vector<double> &v4lapltau3_8,
405407
//void test_ggas_with_lxc();
406408

407409
};
408-
410+
}
409411
#endif // INTERFACE_TO_LIBXC_H

‎source/module_hamilt_general/module_xc/NCLibxc/lda.cpp‎

Lines changed: 5 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -3,6 +3,7 @@
33
#include <vector>
44
#include <xc.h>
55

6+
namespace NCXC{
67

78
///////////////////////////////////////////////////////////////////////////////////lda
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@@ -41,4 +42,7 @@ void NCLibxc::postlibxc_lda(int xc_id, const std::vector<double>& rho_up, const
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f2[i] = v2rho2_2[i] ;
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f3[i] = v2rho2_3[i] ;
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}
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}
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}
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}// end of namespace NCXC

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