bug of torque is fixed

source/module_hamilt_general/module_xc/NCLibxc/NCLibxc.h

@@ -225,13 +225,15 @@ class NCLibxc {
     // gga_mc函数，输入是xc_id, n, mx, my, mz，grad,grad2，返回每个实空间格点的E和V
     static std::pair<std::vector<double>, std::vector<Matrix2x2>> gga_mc(int xc_id, const std::vector<double>& n, 
                                                               const std::vector<double>& mx, const std::vector<double>& my, const std::vector<double>& mz,const std::vector<double> gradx_n,const std::vector<double> grady_n,const std::vector<double> gradz_n, const std::vector<double>& gradx_mx, const std::vector<double>& grady_mx, const std::vector<double>& gradz_mx, const std::vector<double>& gradx_my, const std::vector<double>& grady_my, const std::vector<double>& gradz_my, const std::vector<double>& gradx_mz, const std::vector<double>& grady_mz, const std::vector<double>& gradz_mz, const std::vector<double> grad2xx_n, const std::vector<double> grad2yy_n, const std::vector<double> grad2zz_n, const std::vector<double> grad2xy_n, const std::vector<double> grad2yz_n, const std::vector<double> grad2xz_n, const std::vector<double> grad2xx_mx, const std::vector<double> grad2yy_mx, const std::vector<double> grad2zz_mx, const std::vector<double> grad2xy_mx, const std::vector<double> grad2yz_mx, const std::vector<double> grad2xz_mx, const std::vector<double> grad2xx_my, const std::vector<double> grad2yy_my, const std::vector<double> grad2zz_my, const std::vector<double> grad2xy_my, const std::vector<double> grad2yz_my, const std::vector<double> grad2xz_my, const std::vector<double> grad2xx_mz, const std::vector<double> grad2yy_mz, const std::vector<double> grad2zz_mz, const std::vector<double> grad2xy_mz, const std::vector<double> grad2yz_mz, const std::vector<double> grad2xz_mz, const std::vector<double> grad3xxx_n, const std::vector<double> grad3xxy_n, const std::vector<double> grad3xxz_n, const std::vector<double> grad3xyy_n, const std::vector<double> grad3xyz_n, const std::vector<double> grad3xzz_n, const std::vector<double> grad3yyy_n, const std::vector<double> grad3yyz_n, const std::vector<double> grad3yzz_n, const std::vector<double> grad3zzz_n, const std::vector<double> grad3xxx_mx, const std::vector<double> grad3xxy_mx, const std::vector<double> grad3xxz_mx, const std::vector<double> grad3xyy_mx, const std::vector<double> grad3xyz_mx, const std::vector<double> grad3xzz_mx, const std::vector<double> grad3yyy_mx, const std::vector<double> grad3yyz_mx, const std::vector<double> grad3yzz_mx, const std::vector<double> grad3zzz_mx, const std::vector<double> grad3xxx_my, const std::vector<double> grad3xxy_my, const std::vector<double> grad3xxz_my, const std::vector<double> grad3xyy_my, const std::vector<double> grad3xyz_my, const std::vector<double> grad3xzz_my, const std::vector<double> grad3yyy_my, const std::vector<double> grad3yyz_my, const std::vector<double> grad3yzz_my, const std::vector<double> grad3zzz_my, const std::vector<double> grad3xxx_mz, const std::vector<double> grad3xxy_mz, const std::vector<double> grad3xxz_mz, const std::vector<double> grad3xyy_mz, const std::vector<double> grad3xyz_mz, const std::vector<double> grad3xzz_mz, const std::vector<double> grad3yyy_mz, const std::vector<double> grad3yyz_mz, const std::vector<double> grad3yzz_mz, const std::vector<double> grad3zzz_mz, const std::vector<double> grad4xxxx_n, const std::vector<double> grad4xxxy_n, const std::vector<double> grad4xxxz_n, const std::vector<double> grad4xxyy_n, const std::vector<double> grad4xxyz_n, const std::vector<double> grad4xxzz_n, const std::vector<double> grad4xyyy_n, const std::vector<double> grad4xyyz_n, const std::vector<double> grad4xyzz_n, const std::vector<double> grad4xzzz_n, const std::vector<double> grad4yyyy_n, const std::vector<double> grad4yyyz_n, const std::vector<double> grad4yyzz_n, const std::vector<double> grad4yzzz_n, const std::vector<double> grad4zzzz_n, const std::vector<double> grad4xxxx_mx, const std::vector<double> grad4xxxy_mx, const std::vector<double> grad4xxxz_mx, const std::vector<double> grad4xxyy_mx, const std::vector<double> grad4xxyz_mx, const std::vector<double> grad4xxzz_mx, const std::vector<double> grad4xyyy_mx, const std::vector<double> grad4xyyz_mx, const std::vector<double> grad4xyzz_mx, const std::vector<double> grad4xzzz_mx, const std::vector<double> grad4yyyy_mx, const std::vector<double> grad4yyyz_mx, const std::vector<double> grad4yyzz_mx, const std::vector<double> grad4yzzz_mx, const std::vector<double> grad4zzzz_mx, const std::vector<double> grad4xxxx_my, const std::vector<double> grad4xxxy_my, const std::vector<double> grad4xxxz_my, const std::vector<double> grad4xxyy_my, const std::vector<double> grad4xxyz_my, const std::vector<double> grad4xxzz_my, const std::vector<double> grad4xyyy_my, const std::vector<double> grad4xyyz_my, const std::vector<double> grad4xyzz_my, const std::vector<double> grad4xzzz_my, const std::vector<double> grad4yyyy_my, const std::vector<double> grad4yyyz_my, const std::vector<double> grad4yyzz_my, const std::vector<double> grad4yzzz_my, const std::vector<double> grad4zzzz_my, const std::vector<double> grad4xxxx_mz, const std::vector<double> grad4xxxy_mz, const std::vector<double> grad4xxxz_mz, const std::vector<double> grad4xxyy_mz, const std::vector<double> grad4xxyz_mz, const std::vector<double> grad4xxzz_mz, const std::vector<double> grad4xyyy_mz, const std::vector<double> grad4xyyz_mz, const std::vector<double> grad4xyzz_mz, const std::vector<double> grad4xzzz_mz, const std::vector<double> grad4yyyy_mz, const std::vector<double> grad4yyyz_mz, const std::vector<double> grad4yyzz_mz, const std::vector<double> grad4yzzz_mz, const std::vector<double> grad4zzzz_mz);
+// transform V and m to torque. torque is -m \times Bxc
+static std::vector<double> NCLibxc::gga_torque( 
+    const std::vector<double>& mx, 
+    const std::vector<double>& my, 
+    const std::vector<double>& mz, 
+    const std::vector<Matrix2x2>& V);
 
- static std::vector<double> gga_Bxc(int xc_id, const std::vector<double>& n, 
-                                                                const std::vector<double>& mx, const std::vector<double>& my, const std::vector<double>& mz,const std::vector<double> gradx_n,const std::vector<double> grady_n,const std::vector<double> gradz_n, const std::vector<double>& gradx_mx, const std::vector<double>& grady_mx, const std::vector<double>& gradz_mx, const std::vector<double>& gradx_my, const std::vector<double>& grady_my, const std::vector<double>& gradz_my, const std::vector<double>& gradx_mz, const std::vector<double>& grady_mz, const std::vector<double>& gradz_mz, const std::vector<double> grad2xx_n, const std::vector<double> grad2yy_n, const std::vector<double> grad2zz_n, const std::vector<double> grad2xy_n, const std::vector<double> grad2yz_n, const std::vector<double> grad2xz_n, const std::vector<double> grad2xx_mx, const std::vector<double> grad2yy_mx, const std::vector<double> grad2zz_mx, const std::vector<double> grad2xy_mx, const std::vector<double> grad2yz_mx, const std::vector<double> grad2xz_mx, const std::vector<double> grad2xx_my, const std::vector<double> grad2yy_my, const std::vector<double> grad2zz_my, const std::vector<double> grad2xy_my, const std::vector<double> grad2yz_my, const std::vector<double> grad2xz_my, const std::vector<double> grad2xx_mz, const std::vector<double> grad2yy_mz, const std::vector<double> grad2zz_mz, const std::vector<double> grad2xy_mz, const std::vector<double> grad2yz_mz, const std::vector<double> grad2xz_mz, const std::vector<double> grad3xxx_n, const std::vector<double> grad3xxy_n, const std::vector<double> grad3xxz_n, const std::vector<double> grad3xyy_n, const std::vector<double> grad3xyz_n, const std::vector<double> grad3xzz_n, const std::vector<double> grad3yyy_n, const std::vector<double> grad3yyz_n, const std::vector<double> grad3yzz_n, const std::vector<double> grad3zzz_n, const std::vector<double> grad3xxx_mx, const std::vector<double> grad3xxy_mx, const std::vector<double> grad3xxz_mx, const std::vector<double> grad3xyy_mx, const std::vector<double> grad3xyz_mx, const std::vector<double> grad3xzz_mx, const std::vector<double> grad3yyy_mx, const std::vector<double> grad3yyz_mx, const std::vector<double> grad3yzz_mx, const std::vector<double> grad3zzz_mx, const std::vector<double> grad3xxx_my, const std::vector<double> grad3xxy_my, const std::vector<double> grad3xxz_my, const std::vector<double> grad3xyy_my, const std::vector<double> grad3xyz_my, const std::vector<double> grad3xzz_my, const std::vector<double> grad3yyy_my, const std::vector<double> grad3yyz_my, const std::vector<double> grad3yzz_my, const std::vector<double> grad3zzz_my, const std::vector<double> grad3xxx_mz, const std::vector<double> grad3xxy_mz, const std::vector<double> grad3xxz_mz, const std::vector<double> grad3xyy_mz, const std::vector<double> grad3xyz_mz, const std::vector<double> grad3xzz_mz, const std::vector<double> grad3yyy_mz, const std::vector<double> grad3yyz_mz, const std::vector<double> grad3yzz_mz, const std::vector<double> grad3zzz_mz, const std::vector<double> grad4xxxx_n, const std::vector<double> grad4xxxy_n, const std::vector<double> grad4xxxz_n, const std::vector<double> grad4xxyy_n, const std::vector<double> grad4xxyz_n, const std::vector<double> grad4xxzz_n, const std::vector<double> grad4xyyy_n, const std::vector<double> grad4xyyz_n, const std::vector<double> grad4xyzz_n, const std::vector<double> grad4xzzz_n, const std::vector<double> grad4yyyy_n, const std::vector<double> grad4yyyz_n, const std::vector<double> grad4yyzz_n, const std::vector<double> grad4yzzz_n, const std::vector<double> grad4zzzz_n, const std::vector<double> grad4xxxx_mx, const std::vector<double> grad4xxxy_mx, const std::vector<double> grad4xxxz_mx, const std::vector<double> grad4xxyy_mx, const std::vector<double> grad4xxyz_mx, const std::vector<double> grad4xxzz_mx, const std::vector<double> grad4xyyy_mx, const std::vector<double> grad4xyyz_mx, const std::vector<double> grad4xyzz_mx, const std::vector<double> grad4xzzz_mx, const std::vector<double> grad4yyyy_mx, const std::vector<double> grad4yyyz_mx, const std::vector<double> grad4yyzz_mx, const std::vector<double> grad4yzzz_mx, const std::vector<double> grad4zzzz_mx, const std::vector<double> grad4xxxx_my, const std::vector<double> grad4xxxy_my, const std::vector<double> grad4xxxz_my, const std::vector<double> grad4xxyy_my, const std::vector<double> grad4xxyz_my, const std::vector<double> grad4xxzz_my, const std::vector<double> grad4xyyy_my, const std::vector<double> grad4xyyz_my, const std::vector<double> grad4xyzz_my, const std::vector<double> grad4xzzz_my, const std::vector<double> grad4yyyy_my, const std::vector<double> grad4yyyz_my, const std::vector<double> grad4yyzz_my, const std::vector<double> grad4yzzz_my, const std::vector<double> grad4zzzz_my, const std::vector<double> grad4xxxx_mz, const std::vector<double> grad4xxxy_mz, const std::vector<double> grad4xxxz_mz, const std::vector<double> grad4xxyy_mz, const std::vector<double> grad4xxyz_mz, const std::vector<double> grad4xxzz_mz, const std::vector<double> grad4xyyy_mz, const std::vector<double> grad4xyyz_mz, const std::vector<double> grad4xyzz_mz, const std::vector<double> grad4xzzz_mz, const std::vector<double> grad4yyyy_mz, const std::vector<double> grad4yyyz_mz, const std::vector<double> grad4yyzz_mz, const std::vector<double> grad4yzzz_mz, const std::vector<double> grad4zzzz_mz);
-
-
-static std::vector<double> gga_torque(int xc_id, const std::vector<double>& n, 
-                                                                    const std::vector<double>& mx, const std::vector<double>& my, const std::vector<double>& mz,const std::vector<double> gradx_n,const std::vector<double> grady_n,const std::vector<double> gradz_n, const std::vector<double>& gradx_mx, const std::vector<double>& grady_mx, const std::vector<double>& gradz_mx, const std::vector<double>& gradx_my, const std::vector<double>& grady_my, const std::vector<double>& gradz_my, const std::vector<double>& gradx_mz, const std::vector<double>& grady_mz, const std::vector<double>& gradz_mz, const std::vector<double> grad2xx_n, const std::vector<double> grad2yy_n, const std::vector<double> grad2zz_n, const std::vector<double> grad2xy_n, const std::vector<double> grad2yz_n, const std::vector<double> grad2xz_n, const std::vector<double> grad2xx_mx, const std::vector<double> grad2yy_mx, const std::vector<double> grad2zz_mx, const std::vector<double> grad2xy_mx, const std::vector<double> grad2yz_mx, const std::vector<double> grad2xz_mx, const std::vector<double> grad2xx_my, const std::vector<double> grad2yy_my, const std::vector<double> grad2zz_my, const std::vector<double> grad2xy_my, const std::vector<double> grad2yz_my, const std::vector<double> grad2xz_my, const std::vector<double> grad2xx_mz, const std::vector<double> grad2yy_mz, const std::vector<double> grad2zz_mz, const std::vector<double> grad2xy_mz, const std::vector<double> grad2yz_mz, const std::vector<double> grad2xz_mz, const std::vector<double> grad3xxx_n, const std::vector<double> grad3xxy_n, const std::vector<double> grad3xxz_n, const std::vector<double> grad3xyy_n, const std::vector<double> grad3xyz_n, const std::vector<double> grad3xzz_n, const std::vector<double> grad3yyy_n, const std::vector<double> grad3yyz_n, const std::vector<double> grad3yzz_n, const std::vector<double> grad3zzz_n, const std::vector<double> grad3xxx_mx, const std::vector<double> grad3xxy_mx, const std::vector<double> grad3xxz_mx, const std::vector<double> grad3xyy_mx, const std::vector<double> grad3xyz_mx, const std::vector<double> grad3xzz_mx, const std::vector<double> grad3yyy_mx, const std::vector<double> grad3yyz_mx, const std::vector<double> grad3yzz_mx, const std::vector<double> grad3zzz_mx, const std::vector<double> grad3xxx_my, const std::vector<double> grad3xxy_my, const std::vector<double> grad3xxz_my, const std::vector<double> grad3xyy_my, const std::vector<double> grad3xyz_my, const std::vector<double> grad3xzz_my, const std::vector<double> grad3yyy_my, const std::vector<double> grad3yyz_my, const std::vector<double> grad3yzz_my, const std::vector<double> grad3zzz_my, const std::vector<double> grad3xxx_mz, const std::vector<double> grad3xxy_mz, const std::vector<double> grad3xxz_mz, const std::vector<double> grad3xyy_mz, const std::vector<double> grad3xyz_mz, const std::vector<double> grad3xzz_mz, const std::vector<double> grad3yyy_mz, const std::vector<double> grad3yyz_mz, const std::vector<double> grad3yzz_mz, const std::vector<double> grad3zzz_mz, const std::vector<double> grad4xxxx_n, const std::vector<double> grad4xxxy_n, const std::vector<double> grad4xxxz_n, const std::vector<double> grad4xxyy_n, const std::vector<double> grad4xxyz_n, const std::vector<double> grad4xxzz_n, const std::vector<double> grad4xyyy_n, const std::vector<double> grad4xyyz_n, const std::vector<double> grad4xyzz_n, const std::vector<double> grad4xzzz_n, const std::vector<double> grad4yyyy_n, const std::vector<double> grad4yyyz_n, const std::vector<double> grad4yyzz_n, const std::vector<double> grad4yzzz_n, const std::vector<double> grad4zzzz_n, const std::vector<double> grad4xxxx_mx, const std::vector<double> grad4xxxy_mx, const std::vector<double> grad4xxxz_mx, const std::vector<double> grad4xxyy_mx, const std::vector<double> grad4xxyz_mx, const std::vector<double> grad4xxzz_mx, const std::vector<double> grad4xyyy_mx, const std::vector<double> grad4xyyz_mx, const std::vector<double> grad4xyzz_mx, const std::vector<double> grad4xzzz_mx, const std::vector<double> grad4yyyy_mx, const std::vector<double> grad4yyyz_mx, const std::vector<double> grad4yyzz_mx, const std::vector<double> grad4yzzz_mx, const std::vector<double> grad4zzzz_mx, const std::vector<double> grad4xxxx_my, const std::vector<double> grad4xxxy_my, const std::vector<double> grad4xxxz_my, const std::vector<double> grad4xxyy_my, const std::vector<double> grad4xxyz_my, const std::vector<double> grad4xxzz_my, const std::vector<double> grad4xyyy_my, const std::vector<double> grad4xyyz_my, const std::vector<double> grad4xyzz_my, const std::vector<double> grad4xzzz_my, const std::vector<double> grad4yyyy_my, const std::vector<double> grad4yyyz_my, const std::vector<double> grad4yyzz_my, const std::vector<double> grad4yzzz_my, const std::vector<double> grad4zzzz_my, const std::vector<double> grad4xxxx_mz, const std::vector<double> grad4xxxy_mz, const std::vector<double> grad4xxxz_mz, const std::vector<double> grad4xxyy_mz, const std::vector<double> grad4xxyz_mz, const std::vector<double> grad4xxzz_mz, const std::vector<double> grad4xyyy_mz, const std::vector<double> grad4xyyz_mz, const std::vector<double> grad4xyzz_mz, const std::vector<double> grad4xzzz_mz, const std::vector<double> grad4yyyy_mz, const std::vector<double> grad4yyyz_mz, const std::vector<double> grad4yyzz_mz, const std::vector<double> grad4yzzz_mz, const std::vector<double> grad4zzzz_mz);
+// transform V to Bxc
+static std::vector<double> gga_Bxc(const std::vector<Matrix2x2> &V);
 
 
 // mgga_mc，input: xc_id, n, mx, my, mz，grad rho, grad2rho, grad3rho, grad4rho, tau, ux, uy,uz,grad tau(u), grad2 tau(u) return E and V for each real space grid point