[Pw_forum] how to get one-electron kinetic energy for each orbit

[张珅]

Dear all:


    I want to get kinetic energy for each orbit using pwscf. I have read electron.f90, 
c_bands.f90, g2_kin.f90, cegterg.f90, h_psi.f90.
    I figure out that for each k points, in g2_kin.f90 it calculate (k+G)**2, and in cegterg.f90 
psi is normalized, and then it calls h_psi.f90 to calculate \h|\psi>. I added a 'write' command
to print <\psi|(k+G)**2|\psi> and <\psi|\psi> at the beginning of h_psi. However, the results
 is somehow suspicious because <\psi|\psi> is not normalized and is different for each orbit.
    Can anybody tell me how to get the kinetic energy for each orbit?
    Thank you very much!
    I use qe-4.3.2.




Source code of cegterg.f90 begin with 258 line
     ...
     ...
     ! ... "normalize" correction vectors psi(:,nb1:nbase+notcnv) in
     ! ... order to improve numerical stability of subspace diagonalization
     ! ... (cdiaghg) ew is used as work array :
     !
     ! ...         ew = <psi_i|psi_i>,  i = nbase + 1, nbase + notcnv
     !
     DO n = 1, notcnv
        !
        nbn = nbase + n
        !
        IF ( npol == 1 ) THEN
           !
           ew(n) = ddot( 2*npw, psi(1,1,nbn), 1, psi(1,1,nbn), 1 )
           !
        ELSE
           !
           ew(n) = ddot( 2*npw, psi(1,1,nbn), 1, psi(1,1,nbn), 1 ) + &
                   ddot( 2*npw, psi(1,2,nbn), 1, psi(1,2,nbn), 1 )
           !
        END IF
        !
     END DO
     !
     CALL mp_sum( ew( 1:notcnv ), intra_pool_comm )
     !
     DO n = 1, notcnv
        !
        psi(:,:,nbase+n) = psi(:,:,nbase+n) / SQRT( ew(n) )
        WRITE(stdout,'(5X,"n=",I5,5X,"ew=",F16.9)')n,ew(n)
        !
     END DO
     !
     ! ... here compute the hpsi and spsi of the new functions
     !
     !
     CALL h_psi( npwx, npw, notcnv, psi(1,1,nb1), hpsi(1,1,nb1) )
 


Source code of h_psi 
 ...
 ...
  DO ibnd = 1, m
     hpsi (1:n, ibnd) = g2kin (1:n) * psi (1:n, ibnd)
     hpsi (n+1:lda,ibnd) = (0.0_dp, 0.0_dp)
     kin_psi (1:n, ibnd) = DCONJG(psi(1:n,ibnd))*g2kin (1:n) * psi (1:n, ibnd)
     kin_psi (n+1:lda,ibnd) = (0.0_dp, 0.0_dp)
     rho_psi (1:n, ibnd) = DCONJG(psi(1:n,ibnd)) * psi (1:n, ibnd)
     rho_psi (n+1:lda,ibnd) = (0.0_dp, 0.0_dp)
     IF ( noncolin ) THEN
        hpsi (lda+1:lda+n, ibnd) = g2kin (1:n) * psi (lda+1:lda+n, ibnd)
        hpsi (lda+n+1:lda*npol, ibnd) = (0.0_dp, 0.0_dp)
        kin_psi (lda+1:lda+n, ibnd)=DCONJG(psi (lda+1:lda+n, ibnd))*&
                              g2kin (1:n) *psi (lda+1:lda+n, ibnd)
        kin_psi (lda+n+1:lda*npol, ibnd) = (0.0_dp, 0.0_dp)
        rho_psi (lda+1:lda+n, ibnd)=DCONJG(psi (lda+1:lda+n, ibnd))*&
                                           psi(lda+1:lda+n, ibnd)
        rho_psi (lda+n+1:lda*npol, ibnd) = (0.0_dp, 0.0_dp)
     END IF
     kin_energy=0
     rho=0
     DO i=1,n
       kin_energy=kin_energy+REAL(kin_psi(i,ibnd))
       rho=rho+REAL(rho_psi(i,ibnd))
      WRITE(stdout,'(5X,"ibnd=",I5,5X,"kinetic energy= ",F10.3,5X,"rho=",F10.3)')&
                       ibnd,kin_energy,rho
      END DO
   END DO


output file


     -------h_psi-------
     ibnd=    1     kinetic energy=     20.348     rho=     0.110
     ibnd=    2     kinetic energy=      3.210     rho=     0.334
     ibnd=    3     kinetic energy=      4.039     rho=     0.121
     ibnd=    4     kinetic energy=      5.575     rho=     0.088
     ibnd=    5     kinetic energy=      6.083     rho=     0.201
     ibnd=    6     kinetic energy=      2.956     rho=     0.189
     ibnd=    7     kinetic energy=      2.049     rho=     0.463
     ibnd=    8     kinetic energy=      7.203     rho=     0.166
     ibnd=    9     kinetic energy=      4.522     rho=     0.204
     ibnd=   10     kinetic energy=      6.414     rho=     0.131
     -------END of h_psi-------
     n=    1     ew=     0.000000000
     n=    2     ew=     0.000000000
     n=    3     ew=     0.000000000
     n=    4     ew=     0.000000000
     n=    5     ew=     0.000000000
     -------h_psi-------
     ibnd=    1     kinetic energy=      9.129     rho=     0.138
     ibnd=    2     kinetic energy=      4.785     rho=     0.290
     ibnd=    3     kinetic energy=      4.685     rho=     0.225
     ibnd=    4     kinetic energy=      9.690     rho=     0.107
     ibnd=    5     kinetic energy=      4.565     rho=     0.148
     -------END of h_psi-------
     -------END of Cegterg-------

--
Alan Zhang
Department of Modern Mechanics, University of Science and Technology of China
E-mail address: alanzs at mail.ustc.edu.cn

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