2003-01-20 05:58:50 +08:00
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!
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! Copyright (C) 2001 PWSCF group
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! This file is distributed under the terms of the
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! GNU General Public License. See the file `License'
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! in the root directory of the present distribution,
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! or http://www.gnu.org/copyleft/gpl.txt .
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!
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!
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!----------------------------------------------------------------------
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2003-02-08 00:04:36 +08:00
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subroutine addusdbec (ik, wgt, psi, dbecsum)
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2003-01-20 05:58:50 +08:00
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!----------------------------------------------------------------------
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!
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! This routine adds to the dbecsum the term which correspond to this
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! k point. After the accumulation the additional part of the charge
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! is computed in addusddens.
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!
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2004-06-26 01:25:37 +08:00
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#include "f_defs.h"
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2004-06-12 21:44:18 +08:00
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USE ions_base, ONLY : nat, ityp, ntyp => nsp
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2003-02-08 00:04:36 +08:00
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use pwcom
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2004-01-23 23:08:03 +08:00
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USE kinds, only : DP
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2004-06-01 01:55:33 +08:00
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USE uspp_param, only: nh, tvanp, nhm
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2003-01-20 05:58:50 +08:00
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use phcom
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2003-02-08 00:04:36 +08:00
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implicit none
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2003-01-20 05:58:50 +08:00
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!
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! the dummy variables
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!
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2005-08-28 22:09:42 +08:00
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complex(DP) :: dbecsum (nhm*(nhm+1)/2, nat), psi(npwx,nbnd)
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2003-01-20 05:58:50 +08:00
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! inp/out: the sum kv of bec *
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! input : contains delta psi
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2003-02-08 00:04:36 +08:00
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integer :: ik
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2003-01-20 05:58:50 +08:00
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! input: the k point
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2005-08-28 22:09:42 +08:00
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real(DP) :: wgt
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2003-01-20 05:58:50 +08:00
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! input: the weight of this k point
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!
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! here the local variables
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!
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integer :: na, nt, ih, jh, ibnd, ikk, ikb, jkb, ijh, startb, &
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lastb, ijkb0
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! counter on atoms
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! counter on atomic type
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! counter on solid beta functions
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! counter on solid beta functions
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! counter on the bands
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! the real k point
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! counter on solid becp
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! counter on solid becp
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! composite index for dbecsum
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! divide among processors the sum
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! auxiliary variable for counting
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2005-08-28 22:09:42 +08:00
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real(DP) :: w
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2003-01-20 05:58:50 +08:00
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! the weight of the k point
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2005-08-28 22:09:42 +08:00
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complex(DP), allocatable :: dbecq (:,:)
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2003-01-20 05:58:50 +08:00
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! the change of becq
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2003-02-08 00:04:36 +08:00
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if (.not.okvan) return
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2003-01-20 05:58:50 +08:00
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2003-02-08 00:04:36 +08:00
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call start_clock ('addusdbec')
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2003-01-20 05:58:50 +08:00
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2003-02-08 00:04:36 +08:00
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allocate (dbecq( nkb, nbndx))
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w = 0.5d0 * wgt * omega
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if (lgamma) then
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ikk = ik
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else
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ikk = 2 * ik - 1
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2003-01-20 05:58:50 +08:00
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endif
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!
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! First compute the product of psi and vkb
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!
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2003-02-08 00:04:36 +08:00
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call ccalbec (nkb, npwx, npwq, nbnd, dbecq, vkb, psi)
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2003-01-20 05:58:50 +08:00
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!
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! And then we add the product to becsum
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!
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2003-10-15 19:40:07 +08:00
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! Band parallelization: each processor takes care of its slice of bands
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!
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2003-02-08 00:04:36 +08:00
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call divide (nbnd_occ (ikk), startb, lastb)
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2003-10-15 19:40:07 +08:00
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!
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2003-02-08 00:04:36 +08:00
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ijkb0 = 0
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do nt = 1, ntyp
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if (tvanp (nt) ) then
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do na = 1, nat
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if (ityp (na) .eq.nt) then
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2003-01-20 05:58:50 +08:00
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!
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! And qgmq and becp and dbecq
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!
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2003-02-08 00:04:36 +08:00
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ijh = 1
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do ih = 1, nh (nt)
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ikb = ijkb0 + ih
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do ibnd = startb, lastb
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2003-01-20 05:58:50 +08:00
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dbecsum (ijh, na) = dbecsum (ijh, na) + &
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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
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w * ( CONJG(becp1(ikb,ibnd,ik)) * dbecq(ikb,ibnd) )
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2003-01-20 05:58:50 +08:00
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enddo
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2003-02-08 00:04:36 +08:00
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ijh = ijh + 1
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do jh = ih + 1, nh (nt)
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jkb = ijkb0 + jh
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do ibnd = startb, lastb
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2003-01-20 05:58:50 +08:00
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dbecsum (ijh, na) = dbecsum (ijh, na) + &
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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
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w * ( CONJG(becp1(ikb,ibnd,ik)) * dbecq(jkb,ibnd) + &
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CONJG(becp1(jkb,ibnd,ik)) * dbecq(ikb,ibnd) )
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2003-01-20 05:58:50 +08:00
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enddo
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2003-02-08 00:04:36 +08:00
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ijh = ijh + 1
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2003-01-20 05:58:50 +08:00
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enddo
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enddo
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2003-02-08 00:04:36 +08:00
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ijkb0 = ijkb0 + nh (nt)
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2003-01-20 05:58:50 +08:00
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endif
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enddo
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2003-02-08 00:04:36 +08:00
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else
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do na = 1, nat
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if (ityp (na) .eq.nt) ijkb0 = ijkb0 + nh (nt)
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2003-01-20 05:58:50 +08:00
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enddo
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endif
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enddo
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2003-10-15 19:40:07 +08:00
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!
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2003-02-08 00:04:36 +08:00
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deallocate (dbecq)
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2003-01-20 05:58:50 +08:00
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2003-02-08 00:04:36 +08:00
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call stop_clock ('addusdbec')
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return
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2003-01-20 05:58:50 +08:00
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end subroutine addusdbec
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