2003-01-20 05:58:50 +08:00
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!
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2003-01-28 20:28:11 +08:00
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! Copyright (C) 2003 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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2003-01-20 05:58:50 +08:00
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!-----------------------------------------------------------------------
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subroutine H_h(e,h,Ah)
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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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2003-01-20 05:58:50 +08:00
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!
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2004-01-23 23:08:03 +08:00
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USE kinds, only: DP
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2004-05-12 05:08:21 +08:00
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USE wvfct, ONLY: nbnd, npwx, npw, g2kin, igk
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USE gvect, ONLY : gstart
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2004-06-01 01:55:33 +08:00
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USE uspp, ONLY : vkb, nkb
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2004-05-12 05:08:21 +08:00
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USE lsda_mod, ONLY : current_spin
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USE scf, ONLY : vrs
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2004-06-13 04:37:01 +08:00
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use becmod, only: rbecp
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2003-01-20 05:58:50 +08:00
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use cgcom
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!
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implicit none
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!
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2005-08-28 22:09:42 +08:00
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real(DP):: e(nbnd)
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complex(DP):: h(npwx,nbnd), Ah(npwx,nbnd)
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2003-01-20 05:58:50 +08:00
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!
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integer:: j,ibnd
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!
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call start_clock('h_h')
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!
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! [(k+G)^2 - e ]psi
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do ibnd = 1,nbnd
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! set to zero the imaginary part of h at G=0
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! needed for numerical stability
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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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if (gstart==2) h(1,ibnd) = CMPLX( DBLE(h(1,ibnd)),0.d0)
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2003-01-20 05:58:50 +08:00
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do j = 1,npw
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ah(j,ibnd) = (g2kin(j)-e(ibnd)) * h(j,ibnd)
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end do
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end do
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! V_Loc psi
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2003-02-08 00:04:36 +08:00
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call vloc_psi(npwx, npw, nbnd, h, vrs(1,current_spin), ah)
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2003-01-20 05:58:50 +08:00
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! V_NL psi
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2004-06-13 04:37:01 +08:00
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call pw_gemm ('Y', nkb, nbnd, npw, vkb, npwx, h, npwx, rbecp, nkb)
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2003-01-20 05:58:50 +08:00
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if (nkb.gt.0) call add_vuspsi (npwx, npw, nbnd, h, ah)
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! set to zero the imaginary part of ah at G=0
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! needed for numerical stability
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if (gstart==2) then
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do ibnd = 1, nbnd
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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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ah(1,ibnd) = CMPLX( DBLE(ah(1,ibnd)),0.d0)
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2003-01-20 05:58:50 +08:00
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end do
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end if
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!
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call stop_clock('h_h')
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!
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return
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end subroutine H_h
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