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ouqi0711dyzheng
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minor bug fixed for bandgap printing in no-smearing case (#1710)
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source/src_pw/energy.cpp

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -519,7 +519,7 @@ void energy::cal_bandgap(const elecstate::ElecState* pelec)
519519
{
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for (int ik=0; ik<nks; ik++)
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{
522-
if (pelec->ekb(ik,ib) < ef && homo < pelec->ekb(ik,ib))
522+
if (!(pelec->ekb(ik,ib) > ef) && homo < pelec->ekb(ik,ib))
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{
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homo = pelec->ekb(ik,ib);
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}
@@ -544,15 +544,15 @@ void energy::cal_bandgap_updw(const elecstate::ElecState* pelec)
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{
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for (int ik=0; ik<nks; ik++)
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{
547-
if (pelec->ekb(ik,ib) < this->ef_up && homo_up < pelec->ekb(ik,ib))
547+
if (!(pelec->ekb(ik,ib) > this->ef_up) && homo_up < pelec->ekb(ik,ib))
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{
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homo_up = pelec->ekb(ik,ib);
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}
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if (pelec->ekb(ik,ib) > this->ef_up && lumo_up > pelec->ekb(ik,ib))
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{
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lumo_up = pelec->ekb(ik,ib);
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}
555-
if (pelec->ekb(ik,ib) < this->ef_dw && homo_dw < pelec->ekb(ik,ib))
555+
if (!(pelec->ekb(ik,ib) > this->ef_dw) && homo_dw < pelec->ekb(ik,ib))
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{
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homo_dw = pelec->ekb(ik,ib);
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}

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