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Fix: update weight in ldos (#6144)
* Fix: update weight in ldos * Test: update LDOS.cube.ref
1 parent 92c2813 commit d450c6e

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2 files changed

+168
-164
lines changed

2 files changed

+168
-164
lines changed

source/module_io/cal_ldos.cpp

Lines changed: 6 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -33,12 +33,16 @@ void Cal_ldos<T>::cal_ldos_pw(const elecstate::ElecStatePW<std::complex<double>>
3333
for (int ib = 0; ib < nbands; ib++)
3434
{
3535
pelec->basis->recip2real(&psi(ib, 0), wfcr.data(), ik);
36+
3637
const double eigenval = (pelec->ekb(ik, ib) - efermi) * ModuleBase::Ry_to_eV;
38+
double weight = en > 0 ? pelec->klist->wk[ik] - pelec->wg(ik, ib) : pelec->wg(ik, ib);
39+
weight /= ucell.omega;
40+
3741
if (eigenval >= emin && eigenval <= emax)
3842
{
3943
for (int ir = 0; ir < pelec->basis->nrxx; ir++)
4044
{
41-
ldos[ir] += pelec->klist->wk[ik] * norm(wfcr[ir]);
45+
ldos[ir] += weight * norm(wfcr[ir]);
4246
}
4347
}
4448
}
@@ -78,7 +82,7 @@ void Cal_ldos<T>::cal_ldos_lcao(const elecstate::ElecStateLCAO<T>* pelec,
7882
const double eigenval = (pelec->ekb(ik, ib) - efermi) * ModuleBase::Ry_to_eV;
7983
if (eigenval >= emin && eigenval <= emax)
8084
{
81-
weight(ik, ib) = pelec->klist->wk[ik];
85+
weight(ik, ib) = en > 0 ? pelec->klist->wk[ik] - pelec->wg(ik, ib) : pelec->wg(ik, ib);
8286
}
8387
}
8488
}

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

Lines changed: 162 additions & 162 deletions
Original file line numberDiff line numberDiff line change
@@ -6,165 +6,165 @@ STEP: 0 Cubefile created from ABACUS. Inner loop is z, followed by y and x
66
9 0.277778 0.277778 0.000000
77
14 4.000000 0.000000 0.000000 0.000000
88
14 4.000000 1.250000 1.250000 1.250000
9-
3.302e-11 2.962e-01 2.976e+00 7.391e+00 1.003e+01 1.004e+01
10-
7.423e+00 3.000e+00 3.010e-01
11-
2.962e-01 1.731e+00 5.090e+00 8.602e+00 1.003e+01 8.645e+00
12-
5.137e+00 1.748e+00 2.963e-01
13-
2.976e+00 5.090e+00 5.058e+00 3.767e+00 3.793e+00 5.104e+00
14-
5.107e+00 2.967e+00 1.541e+00
15-
7.391e+00 8.602e+00 3.767e+00 1.656e-05 3.786e+00 8.601e+00
16-
7.364e+00 3.652e+00 3.669e+00
17-
1.003e+01 1.003e+01 3.793e+00 3.786e+00 1.000e+01 9.988e+00
18-
4.821e+00 2.277e+00 4.854e+00
19-
1.004e+01 8.645e+00 5.104e+00 8.601e+00 9.988e+00 4.984e+00
20-
1.137e+00 1.152e+00 5.026e+00
21-
7.423e+00 5.137e+00 5.107e+00 7.364e+00 4.821e+00 1.137e+00
22-
3.969e-05 1.160e+00 4.869e+00
23-
2.999e+00 1.748e+00 2.967e+00 3.652e+00 2.277e+00 1.152e+00
24-
1.161e+00 2.302e+00 3.691e+00
25-
3.010e-01 2.963e-01 1.541e+00 3.669e+00 4.854e+00 5.026e+00
26-
4.869e+00 3.691e+00 1.556e+00
27-
2.962e-01 1.731e+00 5.090e+00 8.602e+00 1.003e+01 8.645e+00
28-
5.137e+00 1.748e+00 2.963e-01
29-
1.731e+00 4.466e-11 2.112e+00 5.656e+00 5.674e+00 2.139e+00
30-
1.103e-04 1.713e+00 3.396e+00
31-
5.090e+00 2.112e+00 9.729e-01 1.008e+00 9.830e-01 2.102e+00
32-
5.059e+00 7.717e+00 7.734e+00
33-
8.601e+00 5.656e+00 1.008e+00 1.006e+00 5.641e+00 8.567e+00
34-
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35-
1.003e+01 5.673e+00 9.830e-01 5.641e+00 9.979e+00 7.281e+00
36-
3.939e+00 3.955e+00 7.322e+00
37-
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38-
5.171e-01 2.336e+00 7.347e+00
39-
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40-
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41-
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42-
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43-
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44-
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45-
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46-
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47-
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48-
5.059e+00 7.717e+00 7.734e+00
49-
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50-
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51-
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52-
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53-
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54-
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55-
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56-
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57-
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58-
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59-
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60-
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61-
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62-
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63-
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64-
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65-
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66-
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67-
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68-
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69-
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70-
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71-
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72-
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73-
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74-
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75-
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76-
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77-
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78-
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79-
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80-
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81-
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82-
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83-
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84-
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85-
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86-
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87-
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88-
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89-
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90-
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91-
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92-
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93-
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94-
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95-
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96-
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97-
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98-
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99-
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100-
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101-
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102-
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103-
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104-
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105-
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106-
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107-
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108-
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109-
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110-
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111-
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112-
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113-
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114-
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115-
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116-
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117-
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118-
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119-
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120-
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121-
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122-
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123-
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124-
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125-
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126-
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127-
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128-
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129-
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130-
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131-
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132-
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133-
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134-
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135-
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136-
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137-
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138-
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139-
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140-
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141-
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142-
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143-
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144-
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145-
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146-
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147-
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148-
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149-
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150-
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151-
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152-
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153-
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154-
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155-
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156-
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157-
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158-
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159-
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160-
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161-
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162-
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163-
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164-
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165-
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166-
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167-
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168-
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169-
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170-
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9+
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10+
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11+
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12+
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13+
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14+
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15+
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16+
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17+
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18+
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19+
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20+
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21+
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22+
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23+
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24+
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25+
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26+
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27+
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28+
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29+
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30+
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31+
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32+
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33+
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34+
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35+
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36+
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37+
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38+
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39+
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40+
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41+
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42+
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43+
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44+
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45+
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46+
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47+
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48+
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49+
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50+
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51+
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52+
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53+
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54+
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55+
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56+
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57+
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58+
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59+
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60+
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61+
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62+
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63+
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64+
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