Two subroutines to calculate Born Effective Charges
Posted: Sat Oct 18, 2014 5:13 pm
Dear all,
I am trying to learn Born Effecitve Charge calculations, when I was reading linear_response.F, I found there are two subroutines, i.e. LRF_MAIN and LR_MAIN both can give Born Effective Charges. I am just wondering what is the main physical difference between these two subroutines? And if they are different, which one is more accurate (in principle and in practice)?
Thank you!
I am trying to learn Born Effecitve Charge calculations, when I was reading linear_response.F, I found there are two subroutines, i.e. LRF_MAIN and LR_MAIN both can give Born Effective Charges. I am just wondering what is the main physical difference between these two subroutines? And if they are different, which one is more accurate (in principle and in practice)?
Thank you!