Skip to content

Commit a931258

Browse files
authored
Merge pull request #447 from dyzheng/ABACUS_2.2.0_beta
Fixed bug for stress can't be calculated without force in k line
2 parents 89a879a + a0a1925 commit a931258

File tree

5 files changed

+537
-500
lines changed

5 files changed

+537
-500
lines changed

source/src_lcao/FORCE_k.cpp

Lines changed: 2 additions & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -1272,9 +1272,9 @@ void Force_LCAO_k::cal_fvl_dphi_k(
12721272
// Grid integration here.
12731273
//--------------------------------
12741274
// fvl_dphi can not be set to zero here if Vna is used
1275-
if(isstress&&isforce)
1275+
if(isstress||isforce)
12761276
{
1277-
GlobalC::UHM.GK.svl_k_RealSpace(fvl_dphi,svl_dphi,GlobalC::pot.vr_eff1);
1277+
GlobalC::UHM.GK.svl_k_RealSpace(isforce, isstress, fvl_dphi,svl_dphi,GlobalC::pot.vr_eff1);
12781278
}
12791279
else if(isforce)
12801280
{

0 commit comments

Comments
 (0)