scnc
/
quantum-espresso
mirror of https://gitlab.com/QEF/q-e.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity

Misc small changes for Alpha compilation warning, by G. Cantele 

git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@4731 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2008-03-06 20:02:06 +00:00
parent 81a4c5f1f0
commit 4dc4266f0b
14 changed files with 28 additions and 32 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

3
CPV/cplib.f90
View File

@ -3660,7 +3660,7 @@ end function set_Hubbard_l
USE uspp, ONLY: nhsa => nkb
!
IMPLICIT NONE
INTEGER, INTENT(IN) :: nx, n
INTEGER, INTENT(IN) :: nx, n, n_atomic_wfc
COMPLEX(DP), INTENT(IN) :: c( ngw, nx ), eigr(ngw,nat), betae(ngw,nhsa)
!
COMPLEX(DP), INTENT(OUT):: wfc(ngw,n_atomic_wfc), &
@ -3669,7 +3669,6 @@ end function set_Hubbard_l
REAL(DP), ALLOCATABLE :: overlap(:,:), e(:), z(:,:)
REAL(DP), ALLOCATABLE :: temp(:)
REAL(DP) :: somma, proj(n,n_atomic_wfc)
INTEGER :: n_atomic_wfc
INTEGER :: is, ia, nb, l, m, k, i
!
! calculate number of atomic states

1
Gamma/dynmatcc.f90
View File

@ -21,7 +21,6 @@ subroutine dynmatcc(dyncc)
USE gvect, ONLY : nl, nr1, nr2, nr3, nrx1, nrx2, nrx3, &
nrxx, ngm, g, gg
USE scf, ONLY : rho, rho_core, rhog_core
USE uspp_param, ONLY: upf
USE wavefunctions_module, ONLY: psic
USE wvfct, ONLY: nbnd, npwx, npw, g2kin, igk

8
Modules/mp_base.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2003 PWSCF-FPMD-CP90 group
! Copyright (C) 2002-2008 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,
@ -24,8 +24,8 @@
USE kinds, ONLY: DP
USE parallel_include
IMPLICIT NONE
REAL(DP) :: array( n )
INTEGER :: n, root, gid, ierr
REAL(DP) :: array( n )
#if defined __MPI
INTEGER :: msgsiz_max = __MSGSIZ_MAX
INTEGER :: nblk, blksiz, msgsiz, iblk, istart, i
@ -61,8 +61,8 @@
SUBROUTINE BCAST_INTEGER( array, n, root, gid )
USE parallel_include
IMPLICIT NONE
INTEGER :: array( n )
INTEGER :: n, root, gid, ierr
INTEGER :: array( n )
#if defined __MPI
INTEGER :: msgsiz_max = __MSGSIZ_MAX
INTEGER :: nblk, blksiz, msgsiz, iblk, istart, i
@ -98,8 +98,8 @@
SUBROUTINE BCAST_LOGICAL( array, n, root, gid )
USE parallel_include
IMPLICIT NONE
LOGICAL :: array( n )
INTEGER :: n, root, gid, ierr
LOGICAL :: array( n )
#if defined __MPI
INTEGER :: msgsiz_max = __MSGSIZ_MAX
INTEGER :: nblk, blksiz, msgsiz, iblk, istart, i

2
PH/transform_dbecsum_nc.f90
View File

@ -24,9 +24,9 @@ USE spin_orb, ONLY : domag
!
IMPLICIT NONE
INTEGER :: na, modes
COMPLEX(DP) :: dbecsum_nc( nhm, nhm, nat , nspin , modes)
COMPLEX(DP) :: dbecsum( nhm * (nhm + 1) /2 , nat , nspin , modes)
INTEGER :: na, modes
!
! ... local variables
!

1
PP/pw2gw.f90
View File

@ -698,7 +698,6 @@ subroutine write_gmaps ( kunit)
USE lsda_mod, ONLY : nspin, isk
USE ions_base, ONLY : ntyp => nsp, tau, ityp
USE wvfct, ONLY : nbnd, npw, npwx, et, g2kin
USE gvect, ONLY : ig_l2g
USE klist, ONLY : nkstot, ngk, nks, xk
USE wavefunctions_module, ONLY : evc
use io_files, only : nd_nmbr, tmp_dir, prefix, iunwfc, nwordwfc

2
PW/paw_init.f90
View File

@ -129,7 +129,7 @@ SUBROUTINE PAW_atomic_becsum()
USE kinds, ONLY : dp
USE uspp, ONLY : nhtol, indv, becsum
USE scf, ONLY : rho
USE uspp_param, ONLY : upf, nh, upf, nhm
USE uspp_param, ONLY : upf, nh, nhm
USE ions_base, ONLY : nat, ityp
USE lsda_mod, ONLY : nspin, starting_magnetization
USE paw_variables, ONLY : okpaw

8
PW/paw_onecenter.f90
View File

@ -1032,10 +1032,10 @@ SUBROUTINE PAW_rad2lm(i, F_rad, F_lm, lmax_loc)
USE lsda_mod, ONLY : nspin
TYPE(paw_info) :: i ! atom's minimal info
REAL(DP), INTENT(OUT):: F_lm(i%m, lmax_loc**2, nspin) ! lm component of F up to lmax_loc
REAL(DP), INTENT(IN) :: F_rad(i%m, rad(i%t)%nx, nspin)! radial samples of F
INTEGER, INTENT(IN) :: lmax_loc ! in some cases I have to keep higher angular components
! than the default ones (=lmaxq =the ones present in rho)
REAL(DP), INTENT(OUT):: F_lm(i%m, lmax_loc**2, nspin) ! lm component of F up to lmax_loc
REAL(DP), INTENT(IN) :: F_rad(i%m, rad(i%t)%nx, nspin)! radial samples of F
!
INTEGER :: ix ! counter for integration
INTEGER :: lm ! counter for angmom
@ -1064,10 +1064,10 @@ SUBROUTINE PAW_rad2lm3(i, F_rad, F_lm, lmax_loc)
USE lsda_mod, ONLY : nspin
TYPE(paw_info) :: i ! atom's minimal info
REAL(DP), INTENT(OUT):: F_lm(i%m, 3, lmax_loc**2, nspin) ! lm component of F up to lmax_loc
REAL(DP), INTENT(IN) :: F_rad(i%m, 3, rad(i%t)%nx, nspin)! radial samples of F
INTEGER, INTENT(IN) :: lmax_loc ! in some cases I have to keep higher angular components
! than the default ones (=lmaxq =the ones present in rho)
REAL(DP), INTENT(OUT):: F_lm(i%m, 3, lmax_loc**2, nspin) ! lm component of F up to lmax_loc
REAL(DP), INTENT(IN) :: F_rad(i%m, 3, rad(i%t)%nx, nspin)! radial samples of F
!
REAL(DP) :: aux(i%m) ! optimization
INTEGER :: ix ! counter for integration

8
atomic/atomic_paw.f90
View File

@ -1124,16 +1124,16 @@ SUBROUTINE find_bes_qi(qc,rmatch,lam,ncn,iok)
!
IMPLICIT NONE
REAL (dp), INTENT(OUT) :: &
qc(ncn) ! output: the values of qi
REAL (dp), INTENT(IN) :: rmatch
INTEGER, INTENT(IN) :: &
lam, & ! input: the angular momentum
ncn ! input: the number of qi to compute
INTEGER, INTENT(INOUT) :: &
iok ! output: if 0 the calculation in this routine is ok
REAL (dp), INTENT(OUT) :: &
qc(ncn) ! output: the values of qi
REAL (dp), INTENT(IN) :: rmatch
REAL (dp) :: &
zeroderjl (2,7) ! first two zeros of the first derivative of
! spherical Bessel function j_l for l = 0,...,6

5
atomic/compute_chi.f90
View File

@ -21,7 +21,6 @@ subroutine compute_chi(lam,ikk_in,phi_in,chi_out,xc,e,lbes4)
implicit none
integer :: &
ikk_in,& ! the point after which the chi should be zero
ns, & ! the wavefunction
lam ! the angular momentum
logical :: &
lbes4
@ -221,8 +220,8 @@ subroutine compute_chi(lam,ikk_in,phi_in,chi_out,xc,e,lbes4)
enddo
integral=int_0_inf_dr(gi,grid,grid%mesh,nst)
if (integral > 2.e-6_dp) then
write(stdout, '(5x,''ns='',i4,'' l='',i4, '' integral='',f15.9, &
& '' r(ikk) '',f15.9)') ns, lam, integral, grid%r(ikk_in)
write(stdout, '(5x,'' l='',i4, '' integral='',f15.9, &
& '' r(ikk) '',f15.9)') lam, integral, grid%r(ikk_in)
do n=ikk_in,grid%mesh
write(stdout,*) grid%r(n),gi(n)
enddo

4
atomic/int_0_inf_dr.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2004 PWSCF group
! Copyright (C) 2004-2008 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,
@ -20,9 +20,9 @@ function int_0_inf_dr(f,grid,mesh,nst)
!
! I/O variables
!
integer, intent(in) :: mesh, nst
real(DP), intent(in):: f(mesh)
type(radial_grid_type), intent(in) :: grid
integer, intent(in) :: mesh, nst
real(DP) :: int_0_inf_dr
!
! local variables

6
atomic/ld1_readin.f90
View File

@ -20,10 +20,10 @@ subroutine ld1_readin
USE mp, ONLY : mp_bcast
use ld1inc, only : els, lls, betas, qq, qvan, ikk, nbeta, pseudotype, &
el, nn, ll, jj, oc, isw, nwf,rcut, rcutus, &
enls, nns, lls, jjs, ocs, isws, nwfs, &
enls, nns, jjs, ocs, isws, nwfs, &
eltsc, nntsc, lltsc, jjtsc, octsc, iswtsc, nwftsc, &
rcuttsc, rcutustsc, &
vpsloc, vnl,nld, iswitch, tr2, &
vpsloc, vnl, iswitch, tr2, &
nspin, lsd, rel, isic, latt, vdw, lpaw, tm, &
grid, zed, lmax, beta, rhoc, nconf, prefix, &
nnl, jjts, zval, title, write_coulomb, &
@ -35,7 +35,7 @@ subroutine ld1_readin
nld, rlderiv, eminld, emaxld, deld, &
ecutmin, ecutmax, decut, rytoev_fact, verbosity, &
frozen_core, lsdts, new_core_ps, cau_fact, &
lpaw, lnc2paw, pawsetup, rcutnc2paw, & !paw
lnc2paw, pawsetup, rcutnc2paw, & !paw
rmatch_augfun, which_augfun, & !paw
rhos, bmat, lsmall ! extra for paw2us

6
atomic/ld1_setup.f90
View File

@ -20,9 +20,9 @@ subroutine ld1_setup
file_wavefunctions, file_logder, &
file_wavefunctionsps, file_logderps, file_pawexp, &
prefix, new, core_state, enls, enl, &
nwf, jj, el, isw, oc, nstoae, &
nwfs, lls, jjs, els, isws, ocs, &
nwfts, nnts, llts, nnts, jjts, elts, iswts, octs, nstoaets, &
nwf, jj, el, isw, oc, nstoae, &
nwfs, lls, jjs, els, isws, ocs, &
nwfts, nnts, llts, jjts, elts, iswts, octs, nstoaets, &
nwftsc, nntsc, lltsc, jjtsc, eltsc, iswtsc, octsc, nstoaec, lpaw
use funct, only : get_iexch, dft_is_meta, start_exx !, set_dft_from_name
implicit none

4
atomic/run_test.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2004 PWSCF group
! Copyright (C) 2004-2008 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,
@ -217,7 +217,7 @@ subroutine set_conf(nc)
use ld1_parameters, only : nwfx
use ld1inc, only : nwf, nn, ll, oc, isw, el, enl, psi, nstoaets, nwftsc, &
core_state, lsdts, eltsc, iswtsc, nnts, llts, jjts, &
octs, elts, iswts, octs, nntsc, lltsc, jjtsc, octsc, &
octs, elts, iswts, nntsc, lltsc, jjtsc, octsc, &
jj, frozen_core, lsd, nwfts, nspin
implicit none
integer, intent(in) :: nc

2
atomic/scf.f90
View File

@ -16,7 +16,7 @@ subroutine scf(ic)
use radial_grids, only : ndmx
use constants, only: e2
use ld1inc, only : grid, zed, psi, isic, vpot, vh, vxt, rho, iter, &
lsd, rel, latt, enne, vh, beta, nspin, tr2, eps0, &
lsd, rel, latt, enne, beta, nspin, tr2, eps0, &
nwf, nn, ll, jj, enl, oc, isw, core_state, frozen_core
implicit none