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Dependencies issue fully resolved. 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@10655 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
spigafi 2013-12-31 12:19:17 +00:00
parent 14857baf8f
commit 41d80c532d
4 changed files with 50 additions and 41 deletions
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1
CPV/src/Makefile
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@ -46,6 +46,7 @@ input.o \
ions_nose.o \
ions_positions.o \
ksstates.o \
ldaU_cp.o \
ldaU.o \
ldaUpen.o \
mainvar.o \

41
CPV/src/ldaU.f90
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@ -5,47 +5,6 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
!-------------------------------------------------------------------------
MODULE ldaU_cp
!-------------------------------------------------------------------------
USE parameters, ONLY: nsx
USE kinds
implicit none
save
real(DP) :: Hubbard_U(nsx)
real(DP) :: e_hubbard = 0.d0
real(DP), allocatable :: ns(:,:,:,:)
integer :: Hubbard_l(nsx), Hubbard_lmax=0, ldmx=0, n_atomic_wfc
logical :: lda_plus_u
COMPLEX(DP), allocatable:: vupsi(:,:)
!
contains
!
subroutine ldaU_init0 ( nsp, lda_plus_u_, Hubbard_U_ )
!-----------------------------------------------------------------------
!
USE constants, ONLY: autoev
!
IMPLICIT NONE
INTEGER, INTENT(IN) :: nsp
LOGICAL, INTENT(IN) :: lda_plus_u_
REAL(DP),INTENT(IN) :: Hubbard_U_(nsp)
lda_plus_u = lda_plus_u_
Hubbard_U(1:nsp) = Hubbard_U_(1:nsp) / autoev
!
END SUBROUTINE ldaU_init0
!
subroutine deallocate_lda_plus_u()
!
IF( ALLOCATED( ns ) ) DEALLOCATE( ns )
IF( ALLOCATED( vupsi ) ) DEALLOCATE( vupsi )
!
!
end subroutine
!
end module ldaU_cp
!
!-------------------------------------------------------------------------
SUBROUTINE s_wfc(n_atomic_wfc1,becwfc,betae,wfc,swfc)
!-----------------------------------------------------------------------

47
CPV/src/ldaU_cp.f90 Normal file
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@ -0,0 +1,47 @@
!
! Copyright (C) 2011-2014 Quantum ESPRESSO 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 .
!
!-------------------------------------------------------------------------
MODULE ldaU_cp
!-------------------------------------------------------------------------
USE parameters, ONLY: nsx
USE kinds
implicit none
save
real(DP) :: Hubbard_U(nsx)
real(DP) :: e_hubbard = 0.d0
real(DP), allocatable :: ns(:,:,:,:)
integer :: Hubbard_l(nsx), Hubbard_lmax=0, ldmx=0, n_atomic_wfc
logical :: lda_plus_u
COMPLEX(DP), allocatable:: vupsi(:,:)
!
contains
!
subroutine ldaU_init0 ( nsp, lda_plus_u_, Hubbard_U_ )
!-----------------------------------------------------------------------
!
USE constants, ONLY: autoev
!
IMPLICIT NONE
INTEGER, INTENT(IN) :: nsp
LOGICAL, INTENT(IN) :: lda_plus_u_
REAL(DP),INTENT(IN) :: Hubbard_U_(nsp)
lda_plus_u = lda_plus_u_
Hubbard_U(1:nsp) = Hubbard_U_(1:nsp) / autoev
!
END SUBROUTINE ldaU_init0
!
subroutine deallocate_lda_plus_u()
!
IF( ALLOCATED( ns ) ) DEALLOCATE( ns )
IF( ALLOCATED( vupsi ) ) DEALLOCATE( vupsi )
!
!
end subroutine
!
end module ldaU_cp

2
CPV/src/make.depend
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@ -566,7 +566,9 @@ ldaU.o : ../../Modules/recvec.o
ldaU.o : ../../Modules/uspp.o
ldaU.o : cp_interfaces.o
ldaU.o : gvecw.o
ldaU.o : ldaU_cp.o
ldaU.o : ldaUpen.o
ldaUpen.o : ldaU_cp.o
ldaUpen.o : ../../Modules/constants.o
ldaUpen.o : ../../Modules/dspev_drv.o
ldaUpen.o : ../../Modules/electrons_base.o