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cleanup [Gerardo] 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@993 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
ballabio 2004-06-24 09:53:32 +00:00
parent 633ab8e9ae
commit b81c8db26a
1 changed files with 107 additions and 95 deletions
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202
PW/electrons.f90
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@ -112,8 +112,6 @@ SUBROUTINE electrons()
!
conv_elec = .TRUE.
!
! ...jump to the end
!
IF ( output_drho /= ' ' ) CALL remove_atomic_rho
!
CALL stop_clock( 'electrons' )
@ -124,24 +122,82 @@ SUBROUTINE electrons()
!
END IF
!
IF ( lscf ) THEN
tcpu = get_clock( 'PWSCF' )
WRITE( stdout, 9000 ) tcpu
!
#if defined (FLUSH)
CALL flush( stdout )
#endif
!
IF ( .NOT. lscf ) THEN
!
! ... calculates the ewald contribution to total energy
WRITE( stdout, 9002 )
!
ewld = ewald( alat, nat, ntyp, ityp, zv, at, bg, tau, omega, &
g, gg, ngm, gcutm, gstart, gamma_only, strf )
!
IF ( reduce_io ) THEN
!
flmix = ' '
!
ELSE
!
flmix = 'flmix'
!
END IF
#if defined (FLUSH)
CALL flush( stdout )
#endif
!
END IF
IF ( imix >= 0 ) rho_save = rho
!
iter = iter + 1
!
! ... diagonalization of the KS hamiltonian
!
CALL c_bands( iter, ik_, dr2 )
!
conv_elec = .TRUE.
!
CALL poolrecover( et, nbnd, nkstot, nks )
!
tcpu = get_clock( 'PWSCF' )
WRITE( stdout, 9000 ) tcpu
!
WRITE( stdout, 9102 )
!
! ... write band eigenvalues
!
DO ik = 1, nkstot
!
IF ( lsda ) THEN
!
IF ( ik == 1 ) WRITE( stdout, 9015 )
IF ( ik == ( 1 + nkstot / 2 ) ) WRITE( stdout, 9016 )
!
END IF
!
WRITE( stdout, 9020 ) ( xk(i,ik), i = 1, 3 )
WRITE( stdout, 9030 ) ( et(ibnd,ik) * 13.6058, ibnd = 1, nbnd )
!
END DO
!
#if defined (FLUSH)
CALL flush( stdout )
#endif
!
! ... do a Berry phase polarization calculation if required
!
IF ( lberry ) CALL c_phase()
!
IF ( output_drho /= ' ' ) CALL remove_atomic_rho()
!
CALL stop_clock( 'electrons' )
!
RETURN
!
END IF
!
! ... calculates the ewald contribution to total energy
!
ewld = ewald( alat, nat, ntyp, ityp, zv, at, bg, tau, omega, &
g, gg, ngm, gcutm, gstart, gamma_only, strf )
!
IF ( reduce_io ) THEN
flmix = ' '
ELSE
flmix = 'flmix'
END IF
!
! ... Convergence threshold for iterative diagonalization
!
@ -149,24 +205,18 @@ SUBROUTINE electrons()
! ... first) the threshold is fixed to a default value of 1.D-5
!
IF ( istep > 1 ) ethr = 1.D-5
!
IF ( imix >= 0 ) ngm0 = ngm
!
tcpu = get_clock( 'PWSCF' )
WRITE( stdout, 9002 ) tcpu
WRITE( stdout, 9001 )
!
#if defined (FLUSH)
CALL flush( stdout )
#endif
!
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
!%%%%%%%%%%%%%%%%%%%% iterate ! %%%%%%%%%%%%%%%%%%%%%
!%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
!
IF ( lscf ) THEN
WRITE( stdout, 9000 )
ELSE
WRITE( stdout, 9009 )
END IF
!
#if defined (FLUSH)
CALL flush( stdout )
#endif
!
DO idum = 1, niter
!
@ -174,9 +224,7 @@ SUBROUTINE electrons()
!
iter = iter + 1
!
IF ( lscf ) THEN
WRITE( stdout, 9010 ) iter, ecutwfc, mixing_beta
END IF
WRITE( stdout, 9010 ) iter, ecutwfc, mixing_beta
!
#if defined (FLUSH)
CALL flush( stdout )
@ -185,7 +233,7 @@ SUBROUTINE electrons()
! ... Convergence threshold for iterative diagonalization
! ... is automatically updated during self consistency
!
IF ( lscf .AND. iter > 1 .AND. ik_ == 0 ) THEN
IF ( iter > 1 .AND. ik_ == 0 ) THEN
!
IF ( imix >= 0 ) THEN
!
@ -203,51 +251,10 @@ SUBROUTINE electrons()
!
END IF
!
! ... diagonalziation of the KS hamiltonian
! ... diagonalization of the KS hamiltonian
!
CALL c_bands( iter, ik_, dr2 )
!
! ... skip all the rest if not lscf
!
IF ( .NOT. lscf ) THEN
!
conv_elec = .TRUE.
!
CALL poolrecover( et, nbnd, nkstot, nks )
!
tcpu = get_clock( 'PWSCF' )
WRITE( stdout, 9002 ) tcpu
!
WRITE( stdout, 9102 )
!
DO ik = 1, nkstot
!
IF ( lsda ) THEN
!
IF ( ik == 1 ) WRITE( stdout, 9015 )
IF ( ik == ( 1 + nkstot / 2 ) ) WRITE( stdout, 9016 )
!
END IF
!
WRITE( stdout, 9020 ) ( xk(i,ik), i = 1, 3 )
WRITE( stdout, 9030 ) ( et(ibnd,ik) * 13.6058, ibnd = 1, nbnd )
!
END DO
!
! ... do a Berry phase polarization calculation if required
!
IF ( lberry ) CALL c_phase()
!
! ... jump to the end
!
IF ( output_drho /= ' ' ) CALL remove_atomic_rho()
!
CALL stop_clock( 'electrons' )
!
RETURN
!
END IF
!
! ... the program checks if the maximum CPU time has been exceeded
! ... or if the user has required a soft exit
!
@ -285,14 +292,14 @@ SUBROUTINE electrons()
! ... for the first scf iteration ethr_min is set for a check
! ... in mix_rho ( in mix_rho ethr_min = dr2 * ethr_min )
!
ethr_min = 1.D0 / nelec
ethr_min = 1.d0 / nelec
!
ELSE
!
! ... otherwise ethr_min is set to a negative number:
! ... no check is needed
!
ethr_min = - 1.D0
ethr_min = -1.d0
!
END IF
!
@ -300,7 +307,7 @@ SUBROUTINE electrons()
ethr_min, iter, nmix, flmix, conv_elec )
!
! ... for the first scf iteration it is controlled that the threshold
! ... is small enought for the diagonalization to be adequate
! ... is small enough for the diagonalization to be adequate
!
IF ( iter == 1 .AND. ethr >= ethr_min ) THEN
!
@ -312,7 +319,7 @@ SUBROUTINE electrons()
!
CALL c_bands( iter, ik_, dr2 )
!
! ... the program checks if the maximum CPU time has been exceeded
! ... check if the maximum CPU time has been exceeded
! ... or if the user has required a soft exit
!
IF ( check_stop_now() ) RETURN
@ -342,7 +349,7 @@ SUBROUTINE electrons()
! ... ethr_min is set to a negative number: no check is needed
!
CALL mix_rho( rho, rho_save, nsnew, ns, mixing_beta, dr2, ethr, &
-1.D0, iter, nmix, flmix, conv_elec )
-1.d0, iter, nmix, flmix, conv_elec )
!
END IF
!
@ -359,10 +366,10 @@ SUBROUTINE electrons()
!
CALL vpack( NRXX, nrxx, nspin, vnew, vr, + 1 )
!
CALL mix_potential( ( nspin * NRXX ), vnew, vr, mixing_beta, dr2, tr2, &
iter, nmix, flmix, conv_elec )
CALL mix_potential( ( nspin * NRXX ), vnew, vr, mixing_beta, dr2, &
tr2, iter, nmix, flmix, conv_elec )
!
CALL vpack( NRXX, nrxx, nspin, vnew, vr, - 1 )
CALL vpack( NRXX, nrxx, nspin, vnew, vr, -1 )
!
END IF
!
@ -410,10 +417,14 @@ SUBROUTINE electrons()
CALL save_in_electrons( iter, dr2 )
!
tcpu = get_clock( 'PWSCF' )
WRITE( stdout, 9002 ) tcpu
WRITE( stdout, 9000 ) tcpu
!
IF ( conv_elec ) WRITE( stdout, 9101 )
!
#if defined (FLUSH)
CALL flush( stdout )
#endif
!
IF ( ( conv_elec .OR. MOD( iter, iprint ) == 0 ) .AND. &
iswitch <= 2 ) THEN
!
@ -467,7 +478,7 @@ SUBROUTINE electrons()
!
IF ( imix >= 0 ) THEN
!
if (dr2>1.d-8) then
if (dr2 > 1.d-8) then
WRITE( stdout, 9081 ) etot, dr2
else
WRITE( stdout, 9083 ) etot, dr2
@ -490,7 +501,7 @@ SUBROUTINE electrons()
!
IF ( imix >= 0 ) THEN
!
if (dr2>1.d-8) then
if (dr2 > 1.d-8) then
WRITE( stdout, 9081 ) etot, dr2
else
WRITE( stdout, 9083 ) etot, dr2
@ -506,7 +517,7 @@ SUBROUTINE electrons()
!
IF ( imix >= 0 ) THEN
!
if (dr2>1.d-8) then
if (dr2 > 1.d-8) then
WRITE( stdout, 9080 ) etot, dr2
else
WRITE( stdout, 9082 ) etot, dr2
@ -548,11 +559,12 @@ SUBROUTINE electrons()
!
END DO
!
IF ( lscf ) WRITE( stdout, 9101 )
!
WRITE( stdout, 9101 )
WRITE( stdout, 9120 )
!
! <------- jump here if not scf
#if defined (FLUSH)
CALL flush( stdout )
#endif
!
IF ( output_drho /= ' ' ) CALL remove_atomic_rho
!
@ -562,9 +574,9 @@ SUBROUTINE electrons()
!
! ... formats
!
9000 FORMAT(/' Self-consistent Calculation')
9002 FORMAT(/' total cpu time spent up to now is ',F9.2,' secs')
9009 FORMAT(/' Band Structure Calculation')
9000 FORMAT(/' total cpu time spent up to now is ',F9.2,' secs')
9001 FORMAT(/' Self-consistent Calculation')
9002 FORMAT(/' Band Structure Calculation')
9010 FORMAT(/' iteration #',I3,' ecut=',F9.2,' ryd',5X, &
'beta=',F4.2)
9015 FORMAT(/' ------ SPIN UP ------------'/)
@ -612,8 +624,8 @@ SUBROUTINE electrons()
IMPLICIT NONE
!
!
magtot = 0.D0
absmag = 0.D0
magtot = 0.d0
absmag = 0.d0
!
DO ir = 1, nrxx
!