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QijingZheng / Hefei-NAMD

ab-initio nonadiabatic molecular dynamics program
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Inconsistence in the source code and documentation of coupling.f90 #7

Open yhli1016 opened 3 years ago

yhli1016 commented 3 years ago

Dear Dr. Zheng,

The formula for non-adiabatic coupling terms is

d_{ij} = (<psi_i(t)|psi_j(t+dt)> - <psi_i(t+dt)|psi_j(t)>) / (2dt)

according to Prezhdo's paper (doi: 10.1021/ct400641n) and pp. 19 of your PhD dissertation. However, in the documentation of CoupIJ of coupling.f90, it is 

! <psi_i(t)|psi_j(t+dt)>
pij = SUM(CONJG(crA(:,i)) * crB(:,j))

! <psi_j(t)|psi_i(t+dt)>
pji = SUM(CONJG(crB(:,i)) * crA(:,j))

Since crA and crB are wave functions at t and t+dt respectively, the documentation has missed a conjugate term at the end of the braket. It should be <psi_j(t)|psi_i(t+dt)> or <psi_i(t+dt)|psi_j(t)>. The source code, on the contrary , is right.