2005-03-21 22:01:19 +08:00
|
|
|
!
|
2004-11-01 18:38:11 +08:00
|
|
|
! Copyright (C) 2002-2004 PWSCF group
|
|
|
|
|
! This file is distributed under the terms of the
|
|
|
|
|
! GNU General Public License. See the file `License'
|
|
|
|
|
! in the root directory of the present distribution,
|
|
|
|
|
! or http://www.gnu.org/copyleft/gpl.txt .
|
|
|
|
|
!
|
|
|
|
|
#include "f_defs.h"
|
|
|
|
|
!
|
|
|
|
|
!-----------------------------------------------------------------------
|
|
|
|
|
SUBROUTINE dndtau_of_k(dns,ldim,offset,proj,wfcatom,spsi,alpha,ipol,ik)
|
|
|
|
|
!-----------------------------------------------------------------------
|
|
|
|
|
!
|
|
|
|
|
! This routine computes the derivative of the ns with respect to the ionic
|
|
|
|
|
! displacement u(alpha,ipol) used to obtain the Hubbard contribution to the
|
|
|
|
|
! atomic forces.
|
|
|
|
|
!
|
|
|
|
|
USE kinds, ONLY : DP
|
|
|
|
|
USE ions_base, ONLY : nat, ityp
|
|
|
|
|
USE basis, ONLY : natomwfc
|
|
|
|
|
USE lsda_mod, ONLY : nspin, current_spin
|
|
|
|
|
USE ldaU, ONLY : Hubbard_U, Hubbard_alpha
|
|
|
|
|
USE wvfct, ONLY : nbnd, npwx, npw, wg
|
|
|
|
|
|
|
|
|
|
IMPLICIT NONE
|
|
|
|
|
|
|
|
|
|
INTEGER :: alpha, ipol, &
|
|
|
|
|
ik, ibnd, is, na, nt, m1, m2
|
|
|
|
|
INTEGER :: ldim
|
2005-08-28 22:09:42 +08:00
|
|
|
REAL (DP) :: &
|
2004-11-01 18:38:11 +08:00
|
|
|
dns(ldim,ldim,nspin,nat)
|
|
|
|
|
INTEGER :: offset(nat)
|
|
|
|
|
! offset(nat): offset of d electrons of atom d in the natomwfc ordering
|
2005-08-28 22:09:42 +08:00
|
|
|
COMPLEX (DP) :: &
|
2004-11-01 18:38:11 +08:00
|
|
|
proj(natomwfc,nbnd), wfcatom(npwx,natomwfc), spsi(npwx,nbnd)
|
2005-08-28 22:09:42 +08:00
|
|
|
! COMPLEX (DP) :: ZDOTC, c_one, c_zero
|
|
|
|
|
COMPLEX (DP), ALLOCATABLE :: &
|
2004-11-01 18:38:11 +08:00
|
|
|
dproj(:,:)
|
|
|
|
|
! dproj(natomwfc,nbnd)
|
|
|
|
|
|
|
|
|
|
CALL start_clock('dndtau_of_k')
|
|
|
|
|
|
|
|
|
|
ALLOCATE ( dproj(natomwfc,nbnd) )
|
|
|
|
|
|
|
|
|
|
dns(:,:,:,:) = 0.d0
|
|
|
|
|
!
|
|
|
|
|
dproj(:,:) = (0.d0,0.d0)
|
|
|
|
|
CALL dprojdtau(dproj,wfcatom,spsi,alpha,ipol,offset(alpha))
|
|
|
|
|
!
|
|
|
|
|
! compute the derivative of occupation numbers (the quantities dn(m1,m2))
|
|
|
|
|
! of the atomic orbitals. They are real quantities as well as n(m1,m2)
|
|
|
|
|
!
|
|
|
|
|
DO na = 1,nat
|
|
|
|
|
nt = ityp(na)
|
|
|
|
|
IF (Hubbard_U(nt).NE.0.d0.OR.Hubbard_alpha(nt).NE.0.d0) THEN
|
|
|
|
|
DO m1 = 1,ldim
|
|
|
|
|
DO m2 = m1,ldim
|
|
|
|
|
DO ibnd = 1,nbnd
|
|
|
|
|
dns(m1,m2,current_spin,na) = dns(m1,m2,current_spin,na) + &
|
|
|
|
|
wg(ibnd,ik) * &
|
General cleanup of intrinsic functions:
conversion to real => DBLE
(including real part of a complex number)
conversion to complex => CMPLX
complex conjugate => CONJG
imaginary part => AIMAG
All functions are uppercase.
CMPLX is preprocessed by f_defs.h and performs an explicit cast:
#define CMPLX(a,b) cmplx(a,b,kind=DP)
This implies that 1) f_defs.h must be included whenever a CMPLX is present,
2) CMPLX should stay in a single line, 3) DP must be defined.
All occurrences of real, float, dreal, dfloat, dconjg, dimag, dcmplx
removed - please do not reintroduce any of them.
Tested only with ifc7 and g95 - beware unintended side effects
Maybe not the best solution (explicit casts everywhere would be better)
but it can be easily changed with a script if the need arises.
The following code might be used to test for possible trouble:
program test_intrinsic
implicit none
integer, parameter :: dp = selected_real_kind(14,200)
real (kind=dp) :: a = 0.123456789012345_dp
real (kind=dp) :: b = 0.987654321098765_dp
complex (kind=dp) :: c = ( 0.123456789012345_dp, 0.987654321098765_dp)
print *, ' A = ', a
print *, ' DBLE(A)= ', DBLE(a)
print *, ' C = ', c
print *, 'CONJG(C)= ', CONJG(c)
print *, 'DBLE(c),AIMAG(C) = ', DBLE(c), AIMAG(c)
print *, 'CMPLX(A,B,kind=dp)= ', CMPLX( a, b, kind=dp)
end program test_intrinsic
Note that CMPLX and REAL without a cast yield single precision numbers on
ifc7 and g95 !!!
git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@2133 c92efa57-630b-4861-b058-cf58834340f0
2005-08-27 01:44:42 +08:00
|
|
|
DBLE( proj(offset(na)+m1,ibnd) * &
|
2004-11-01 18:38:11 +08:00
|
|
|
CONJG(dproj(offset(na)+m2,ibnd)) + &
|
|
|
|
|
dproj(offset(na)+m1,ibnd) * &
|
|
|
|
|
CONJG(proj(offset(na)+m2,ibnd)) )
|
|
|
|
|
END DO
|
|
|
|
|
END DO
|
|
|
|
|
END DO
|
|
|
|
|
END IF
|
|
|
|
|
END DO
|
|
|
|
|
!
|
2004-12-01 17:30:19 +08:00
|
|
|
! In nspin.eq.1 k-point weight wg is normalized to 2 el/band
|
|
|
|
|
! in the whole BZ but we are interested in dns of one spin component
|
|
|
|
|
!
|
|
|
|
|
IF (nspin.EQ.1) dns = 0.5d0 * dns
|
|
|
|
|
!
|
2004-11-01 18:38:11 +08:00
|
|
|
! impose hermiticity of dn_{m1,m2}
|
|
|
|
|
!
|
|
|
|
|
DO na = 1,nat
|
|
|
|
|
DO is = 1,nspin
|
|
|
|
|
DO m1 = 1,ldim
|
|
|
|
|
DO m2 = m1+1,ldim
|
|
|
|
|
dns(m2,m1,is,na) = dns(m1,m2,is,na)
|
|
|
|
|
END DO
|
|
|
|
|
END DO
|
|
|
|
|
END DO
|
|
|
|
|
END DO
|
|
|
|
|
|
|
|
|
|
DEALLOCATE ( dproj )
|
|
|
|
|
|
|
|
|
|
CALL stop_clock('dndtau_of_k')
|
|
|
|
|
RETURN
|
|
|
|
|
END SUBROUTINE dndtau_of_k
|
|
|
|
|
|