Fix: update weight in ldos (#6144)

* Fix: update weight in ldos

* Test: update LDOS.cube.ref

Author: YuLiu98

source/module_io/cal_ldos.cpp

@@ -33,12 +33,16 @@ void Cal_ldos<T>::cal_ldos_pw(const elecstate::ElecStatePW<std::complex<double>>
             for (int ib = 0; ib < nbands; ib++)
             {
                 pelec->basis->recip2real(&psi(ib, 0), wfcr.data(), ik);
+
                 const double eigenval = (pelec->ekb(ik, ib) - efermi) * ModuleBase::Ry_to_eV;
+                double weight = en > 0 ? pelec->klist->wk[ik] - pelec->wg(ik, ib) : pelec->wg(ik, ib);
+                weight /= ucell.omega;
+
                 if (eigenval >= emin && eigenval <= emax)
                 {
                     for (int ir = 0; ir < pelec->basis->nrxx; ir++)
                     {
-                        ldos[ir] += pelec->klist->wk[ik] * norm(wfcr[ir]);
+                        ldos[ir] += weight * norm(wfcr[ir]);
                     }
                 }
             }
@@ -78,7 +82,7 @@ void Cal_ldos<T>::cal_ldos_lcao(const elecstate::ElecStateLCAO<T>* pelec,
                 const double eigenval = (pelec->ekb(ik, ib) - efermi) * ModuleBase::Ry_to_eV;
                 if (eigenval >= emin && eigenval <= emax)
                 {
-                    weight(ik, ib) = pelec->klist->wk[ik];
+                    weight(ik, ib) = en > 0 ? pelec->klist->wk[ik] - pelec->wg(ik, ib) : pelec->wg(ik, ib);
                 }
             }
         }

tests/integrate/101_PW_15_pseudopots/LDOS.cube.ref

@@ -6,165 +6,165 @@ STEP: 0  Cubefile created from ABACUS. Inner loop is z, followed by y and x
 9 0.277778 0.277778 0.000000
  14 4.000000 0.000000 0.000000 0.000000
  14 4.000000 1.250000 1.250000 1.250000
- 3.302e-11 2.962e-01 2.976e+00 7.391e+00 1.003e+01 1.004e+01
- 7.423e+00 3.000e+00 3.010e-01
- 2.962e-01 1.731e+00 5.090e+00 8.602e+00 1.003e+01 8.645e+00
- 5.137e+00 1.748e+00 2.963e-01
- 2.976e+00 5.090e+00 5.058e+00 3.767e+00 3.793e+00 5.104e+00
- 5.107e+00 2.967e+00 1.541e+00
- 7.391e+00 8.602e+00 3.767e+00 1.656e-05 3.786e+00 8.601e+00
- 7.364e+00 3.652e+00 3.669e+00
- 1.003e+01 1.003e+01 3.793e+00 3.786e+00 1.000e+01 9.988e+00
- 4.821e+00 2.277e+00 4.854e+00
- 1.004e+01 8.645e+00 5.104e+00 8.601e+00 9.988e+00 4.984e+00
- 1.137e+00 1.152e+00 5.026e+00
- 7.423e+00 5.137e+00 5.107e+00 7.364e+00 4.821e+00 1.137e+00
- 3.969e-05 1.160e+00 4.869e+00
- 2.999e+00 1.748e+00 2.967e+00 3.652e+00 2.277e+00 1.152e+00
- 1.161e+00 2.302e+00 3.691e+00
- 3.010e-01 2.963e-01 1.541e+00 3.669e+00 4.854e+00 5.026e+00
- 4.869e+00 3.691e+00 1.556e+00
- 2.962e-01 1.731e+00 5.090e+00 8.602e+00 1.003e+01 8.645e+00
- 5.137e+00 1.748e+00 2.963e-01
- 1.731e+00 4.466e-11 2.112e+00 5.656e+00 5.674e+00 2.139e+00
- 1.103e-04 1.713e+00 3.396e+00
- 5.090e+00 2.112e+00 9.729e-01 1.008e+00 9.830e-01 2.102e+00
- 5.059e+00 7.717e+00 7.734e+00
- 8.601e+00 5.656e+00 1.008e+00 1.006e+00 5.641e+00 8.567e+00
- 8.327e+00 7.783e+00 8.357e+00
- 1.003e+01 5.673e+00 9.830e-01 5.641e+00 9.979e+00 7.281e+00
- 3.939e+00 3.955e+00 7.322e+00
- 8.645e+00 2.139e+00 2.102e+00 8.567e+00 7.281e+00 2.303e+00
- 5.171e-01 2.336e+00 7.347e+00
- 5.137e+00 1.101e-04 5.058e+00 8.327e+00 3.939e+00 5.171e-01
- 5.355e-01 3.997e+00 8.417e+00
- 1.748e+00 1.713e+00 7.716e+00 7.783e+00 3.955e+00 2.336e+00
- 3.997e+00 7.858e+00 7.795e+00
- 2.963e-01 3.396e+00 7.734e+00 8.357e+00 7.322e+00 7.347e+00
- 8.418e+00 7.795e+00 3.429e+00
- 2.976e+00 5.090e+00 5.058e+00 3.767e+00 3.793e+00 5.104e+00
- 5.107e+00 2.967e+00 1.541e+00
- 5.090e+00 2.112e+00 9.729e-01 1.008e+00 9.830e-01 2.102e+00
- 5.059e+00 7.717e+00 7.734e+00
- 5.058e+00 9.728e-01 4.867e-11 2.946e-06 9.642e-01 5.035e+00
- 9.661e+00 1.147e+01 9.682e+00
- 3.767e+00 1.008e+00 2.956e-06 1.003e+00 3.758e+00 6.329e+00
- 7.266e+00 7.271e+00 6.339e+00
- 3.793e+00 9.830e-01 9.642e-01 3.758e+00 4.207e+00 2.811e+00
- 2.150e+00 2.823e+00 4.233e+00
- 5.104e+00 2.102e+00 5.035e+00 6.329e+00 2.811e+00 3.704e-01
- 3.831e-01 2.853e+00 6.402e+00
- 5.107e+00 5.058e+00 9.661e+00 7.266e+00 2.150e+00 3.831e-01
- 2.192e+00 7.350e+00 9.761e+00
- 2.967e+00 7.716e+00 1.147e+01 7.271e+00 2.823e+00 2.853e+00
- 7.350e+00 1.157e+01 7.785e+00
- 1.541e+00 7.734e+00 9.682e+00 6.339e+00 4.233e+00 6.402e+00
- 9.761e+00 7.785e+00 1.555e+00
- 7.391e+00 8.602e+00 3.767e+00 1.657e-05 3.786e+00 8.601e+00
- 7.364e+00 3.653e+00 3.669e+00
- 8.602e+00 5.656e+00 1.008e+00 1.006e+00 5.641e+00 8.568e+00
- 8.327e+00 7.783e+00 8.357e+00
- 3.767e+00 1.008e+00 2.960e-06 1.003e+00 3.758e+00 6.329e+00
- 7.266e+00 7.271e+00 6.339e+00
- 1.672e-05 1.006e+00 1.003e+00 2.004e-09 1.243e+00 2.811e+00
- 3.206e+00 2.805e+00 1.234e+00
- 3.786e+00 5.640e+00 3.758e+00 1.242e+00 5.624e-01 5.572e-01
- 5.568e-01 5.653e-01 1.261e+00
- 8.601e+00 8.567e+00 6.329e+00 2.811e+00 5.571e-01 2.758e-05
- 5.718e-01 2.850e+00 6.390e+00
- 7.364e+00 8.327e+00 7.266e+00 3.206e+00 5.567e-01 5.718e-01
- 3.252e+00 7.337e+00 8.388e+00
- 3.652e+00 7.783e+00 7.271e+00 2.805e+00 5.653e-01 2.850e+00
- 7.337e+00 7.839e+00 3.674e+00
- 3.669e+00 8.357e+00 6.339e+00 1.234e+00 1.261e+00 6.390e+00
- 8.388e+00 3.674e+00 2.748e-08
- 1.003e+01 1.003e+01 3.793e+00 3.786e+00 1.000e+01 9.988e+00
- 4.821e+00 2.277e+00 4.854e+00
- 1.003e+01 5.674e+00 9.830e-01 5.641e+00 9.979e+00 7.281e+00
- 3.939e+00 3.955e+00 7.322e+00
- 3.793e+00 9.830e-01 9.642e-01 3.758e+00 4.207e+00 2.811e+00
- 2.150e+00 2.823e+00 4.233e+00
- 3.786e+00 5.640e+00 3.758e+00 1.243e+00 5.625e-01 5.572e-01
- 5.568e-01 5.653e-01 1.261e+00
- 1.000e+01 9.979e+00 4.207e+00 5.624e-01 1.060e-09 3.743e-02
- 1.985e-05 5.745e-01 4.241e+00
- 9.988e+00 7.281e+00 2.810e+00 5.571e-01 3.742e-02 3.939e-02
- 5.689e-01 2.844e+00 7.320e+00
- 4.821e+00 3.939e+00 2.150e+00 5.567e-01 1.992e-05 5.689e-01
- 2.177e+00 3.975e+00 4.839e+00
- 2.277e+00 3.955e+00 2.823e+00 5.653e-01 5.745e-01 2.843e+00
- 3.975e+00 2.287e+00 8.466e-01
- 4.854e+00 7.322e+00 4.233e+00 1.261e+00 4.241e+00 7.320e+00
- 4.839e+00 8.466e-01 8.556e-01
- 1.004e+01 8.645e+00 5.104e+00 8.601e+00 9.988e+00 4.984e+00
- 1.137e+00 1.152e+00 5.026e+00
- 8.645e+00 2.139e+00 2.102e+00 8.567e+00 7.281e+00 2.303e+00
- 5.171e-01 2.336e+00 7.347e+00
- 5.104e+00 2.102e+00 5.035e+00 6.329e+00 2.811e+00 3.705e-01
- 3.831e-01 2.853e+00 6.402e+00
- 8.601e+00 8.567e+00 6.329e+00 2.811e+00 5.572e-01 2.748e-05
- 5.718e-01 2.850e+00 6.390e+00
- 9.988e+00 7.281e+00 2.810e+00 5.571e-01 3.742e-02 3.938e-02
- 5.689e-01 2.844e+00 7.320e+00
- 4.984e+00 2.303e+00 3.704e-01 2.773e-05 3.939e-02 1.117e-11
- 3.810e-01 2.327e+00 4.999e+00
- 1.137e+00 5.171e-01 3.831e-01 5.718e-01 5.689e-01 3.810e-01
- 5.246e-01 1.148e+00 1.535e+00
- 1.152e+00 2.336e+00 2.853e+00 2.850e+00 2.844e+00 2.327e+00
- 1.148e+00 2.072e-01 2.080e-01
- 5.026e+00 7.347e+00 6.402e+00 6.390e+00 7.320e+00 4.999e+00
- 1.535e+00 2.080e-01 1.551e+00
- 7.423e+00 5.137e+00 5.107e+00 7.364e+00 4.821e+00 1.137e+00
- 3.974e-05 1.161e+00 4.869e+00
- 5.137e+00 1.102e-04 5.058e+00 8.327e+00 3.939e+00 5.171e-01
- 5.355e-01 3.997e+00 8.418e+00
- 5.107e+00 5.058e+00 9.661e+00 7.266e+00 2.150e+00 3.831e-01
- 2.192e+00 7.350e+00 9.762e+00
- 7.364e+00 8.327e+00 7.266e+00 3.206e+00 5.568e-01 5.718e-01
- 3.252e+00 7.337e+00 8.388e+00
- 4.821e+00 3.939e+00 2.150e+00 5.568e-01 1.982e-05 5.689e-01
- 2.177e+00 3.975e+00 4.839e+00
- 1.137e+00 5.171e-01 3.831e-01 5.718e-01 5.689e-01 3.810e-01
- 5.246e-01 1.148e+00 1.535e+00
- 3.952e-05 5.355e-01 2.192e+00 3.252e+00 2.177e+00 5.246e-01
- 3.087e-11 1.582e-01 1.563e-01
- 1.160e+00 3.997e+00 7.350e+00 7.337e+00 3.975e+00 1.148e+00
- 1.582e-01 1.768e-06 1.610e-01
- 4.869e+00 8.417e+00 9.761e+00 8.388e+00 4.839e+00 1.535e+00
- 1.563e-01 1.610e-01 1.551e+00
- 2.999e+00 1.748e+00 2.967e+00 3.652e+00 2.277e+00 1.152e+00
- 1.161e+00 2.302e+00 3.691e+00
- 1.748e+00 1.713e+00 7.716e+00 7.783e+00 3.955e+00 2.336e+00
- 3.997e+00 7.858e+00 7.795e+00
- 2.967e+00 7.716e+00 1.147e+01 7.271e+00 2.823e+00 2.853e+00
- 7.350e+00 1.157e+01 7.785e+00
- 3.652e+00 7.783e+00 7.271e+00 2.805e+00 5.653e-01 2.850e+00
- 7.337e+00 7.839e+00 3.674e+00
- 2.277e+00 3.955e+00 2.823e+00 5.653e-01 5.745e-01 2.843e+00
- 3.975e+00 2.288e+00 8.466e-01
- 1.152e+00 2.336e+00 2.853e+00 2.850e+00 2.843e+00 2.327e+00
- 1.148e+00 2.072e-01 2.080e-01
- 1.160e+00 3.997e+00 7.350e+00 7.337e+00 3.975e+00 1.148e+00
- 1.582e-01 1.741e-06 1.610e-01
- 2.302e+00 7.858e+00 1.157e+01 7.839e+00 2.288e+00 2.072e-01
- 1.775e-06 4.969e-10 2.106e-01
- 3.691e+00 7.795e+00 7.785e+00 3.674e+00 8.466e-01 2.080e-01
- 1.611e-01 2.106e-01 8.556e-01
- 3.010e-01 2.963e-01 1.541e+00 3.669e+00 4.854e+00 5.026e+00
- 4.869e+00 3.691e+00 1.556e+00
- 2.963e-01 3.396e+00 7.734e+00 8.357e+00 7.322e+00 7.347e+00
- 8.418e+00 7.795e+00 3.429e+00
- 1.541e+00 7.734e+00 9.682e+00 6.339e+00 4.233e+00 6.402e+00
- 9.762e+00 7.785e+00 1.555e+00
- 3.669e+00 8.357e+00 6.339e+00 1.234e+00 1.261e+00 6.390e+00
- 8.388e+00 3.674e+00 2.525e-08
- 4.854e+00 7.322e+00 4.233e+00 1.261e+00 4.241e+00 7.320e+00
- 4.839e+00 8.466e-01 8.556e-01
- 5.026e+00 7.347e+00 6.402e+00 6.390e+00 7.320e+00 4.999e+00
- 1.535e+00 2.080e-01 1.551e+00
- 4.869e+00 8.417e+00 9.761e+00 8.388e+00 4.839e+00 1.535e+00
- 1.563e-01 1.610e-01 1.551e+00
- 3.691e+00 7.795e+00 7.785e+00 3.674e+00 8.466e-01 2.080e-01
- 1.611e-01 2.106e-01 8.555e-01
- 1.556e+00 3.429e+00 1.555e+00 1.886e-08 8.556e-01 1.551e+00
- 1.551e+00 8.557e-01 3.092e-09
+ 1.057e-12 9.478e-03 9.524e-02 2.365e-01 3.210e-01 3.214e-01
+ 2.375e-01 9.599e-02 9.633e-03
+ 9.479e-03 5.538e-02 1.629e-01 2.752e-01 3.209e-01 2.767e-01
+ 1.644e-01 5.593e-02 9.482e-03
+ 9.524e-02 1.629e-01 1.619e-01 1.205e-01 1.214e-01 1.633e-01
+ 1.634e-01 9.495e-02 4.930e-02
+ 2.365e-01 2.752e-01 1.205e-01 5.298e-07 1.212e-01 2.752e-01
+ 2.356e-01 1.169e-01 1.174e-01
+ 3.210e-01 3.209e-01 1.214e-01 1.212e-01 3.201e-01 3.196e-01
+ 1.543e-01 7.285e-02 1.553e-01
+ 3.214e-01 2.766e-01 1.633e-01 2.752e-01 3.196e-01 1.595e-01
+ 3.639e-02 3.687e-02 1.608e-01
+ 2.375e-01 1.644e-01 1.634e-01 2.356e-01 1.543e-01 3.639e-02
+ 1.270e-06 3.714e-02 1.558e-01
+ 9.598e-02 5.593e-02 9.495e-02 1.169e-01 7.285e-02 3.687e-02
+ 3.714e-02 7.366e-02 1.181e-01
+ 9.632e-03 9.482e-03 4.930e-02 1.174e-01 1.553e-01 1.608e-01
+ 1.558e-01 1.181e-01 4.979e-02
+ 9.479e-03 5.538e-02 1.629e-01 2.752e-01 3.209e-01 2.767e-01
+ 1.644e-01 5.593e-02 9.482e-03
+ 5.538e-02 1.429e-12 6.758e-02 1.810e-01 1.816e-01 6.846e-02
+ 3.529e-06 5.482e-02 1.087e-01
+ 1.629e-01 6.758e-02 3.113e-02 3.225e-02 3.146e-02 6.725e-02
+ 1.619e-01 2.469e-01 2.475e-01
+ 2.752e-01 1.810e-01 3.225e-02 3.220e-02 1.805e-01 2.742e-01
+ 2.665e-01 2.491e-01 2.674e-01
+ 3.209e-01 1.816e-01 3.146e-02 1.805e-01 3.193e-01 2.330e-01
+ 1.261e-01 1.266e-01 2.343e-01
+ 2.766e-01 6.846e-02 6.725e-02 2.742e-01 2.330e-01 7.368e-02
+ 1.655e-02 7.476e-02 2.351e-01
+ 1.644e-01 3.525e-06 1.619e-01 2.665e-01 1.261e-01 1.655e-02
+ 1.714e-02 1.279e-01 2.694e-01
+ 5.593e-02 5.482e-02 2.469e-01 2.491e-01 1.266e-01 7.476e-02
+ 1.279e-01 2.515e-01 2.494e-01
+ 9.482e-03 1.087e-01 2.475e-01 2.674e-01 2.343e-01 2.351e-01
+ 2.694e-01 2.494e-01 1.097e-01
+ 9.524e-02 1.629e-01 1.619e-01 1.205e-01 1.214e-01 1.633e-01
+ 1.634e-01 9.495e-02 4.930e-02
+ 1.629e-01 6.758e-02 3.113e-02 3.225e-02 3.146e-02 6.725e-02
+ 1.619e-01 2.469e-01 2.475e-01
+ 1.619e-01 3.113e-02 1.557e-12 9.427e-08 3.086e-02 1.611e-01
+ 3.092e-01 3.671e-01 3.098e-01
+ 1.205e-01 3.225e-02 9.458e-08 3.208e-02 1.203e-01 2.025e-01
+ 2.325e-01 2.327e-01 2.028e-01
+ 1.214e-01 3.146e-02 3.085e-02 1.203e-01 1.346e-01 8.994e-02
+ 6.881e-02 9.033e-02 1.354e-01
+ 1.633e-01 6.725e-02 1.611e-01 2.025e-01 8.994e-02 1.185e-02
+ 1.226e-02 9.129e-02 2.049e-01
+ 1.634e-01 1.619e-01 3.091e-01 2.325e-01 6.881e-02 1.226e-02
+ 7.015e-02 2.352e-01 3.124e-01
+ 9.495e-02 2.469e-01 3.671e-01 2.327e-01 9.033e-02 9.129e-02
+ 2.352e-01 3.703e-01 2.491e-01
+ 4.930e-02 2.475e-01 3.098e-01 2.028e-01 1.354e-01 2.049e-01
+ 3.124e-01 2.491e-01 4.977e-02
+ 2.365e-01 2.752e-01 1.205e-01 5.301e-07 1.212e-01 2.752e-01
+ 2.356e-01 1.169e-01 1.174e-01
+ 2.752e-01 1.810e-01 3.225e-02 3.220e-02 1.805e-01 2.742e-01
+ 2.665e-01 2.491e-01 2.674e-01
+ 1.205e-01 3.225e-02 9.473e-08 3.208e-02 1.203e-01 2.025e-01
+ 2.325e-01 2.327e-01 2.028e-01
+ 5.351e-07 3.220e-02 3.208e-02 6.414e-11 3.976e-02 8.997e-02
+ 1.026e-01 8.976e-02 3.950e-02
+ 1.212e-01 1.805e-01 1.203e-01 3.976e-02 1.800e-02 1.783e-02
+ 1.782e-02 1.809e-02 4.035e-02
+ 2.752e-01 2.742e-01 2.025e-01 8.996e-02 1.783e-02 8.827e-07
+ 1.830e-02 9.121e-02 2.045e-01
+ 2.356e-01 2.665e-01 2.325e-01 1.026e-01 1.782e-02 1.830e-02
+ 1.041e-01 2.348e-01 2.684e-01
+ 1.169e-01 2.491e-01 2.327e-01 8.976e-02 1.809e-02 9.121e-02
+ 2.348e-01 2.508e-01 1.176e-01
+ 1.174e-01 2.674e-01 2.028e-01 3.950e-02 4.035e-02 2.045e-01
+ 2.684e-01 1.176e-01 8.793e-10
+ 3.210e-01 3.209e-01 1.214e-01 1.212e-01 3.201e-01 3.196e-01
+ 1.543e-01 7.285e-02 1.553e-01
+ 3.209e-01 1.816e-01 3.146e-02 1.805e-01 3.193e-01 2.330e-01
+ 1.261e-01 1.266e-01 2.343e-01
+ 1.214e-01 3.146e-02 3.085e-02 1.203e-01 1.346e-01 8.994e-02
+ 6.881e-02 9.033e-02 1.354e-01
+ 1.212e-01 1.805e-01 1.203e-01 3.976e-02 1.800e-02 1.783e-02
+ 1.782e-02 1.809e-02 4.035e-02
+ 3.201e-01 3.193e-01 1.346e-01 1.800e-02 3.391e-11 1.198e-03
+ 6.352e-07 1.838e-02 1.357e-01
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