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Cleanup: uniform spelling for "Quantum ESPRESSO", removal of f_defs.h, 

CMPLX is explicitly typed, blas/lapack are lowercase (consistently with
the convention: FORTRAN COMMANDS = uppercase, all the rest lowercase)


git-svn-id: http://qeforge.qe-forge.org/svn/q-e/trunk/espresso@5789 c92efa57-630b-4861-b058-cf58834340f0
This commit is contained in:
giannozz 2009-08-01 14:26:46 +00:00
parent 7059811a79
commit a3a39fc998
53 changed files with 125 additions and 161 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
Modules/atom.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2004-2007 Quantum-Espresso group
! Copyright (C) 2004-2007 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,

15
Modules/basic_algebra_routines.f90
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@ -1,11 +1,10 @@
!
! Copyright (C) 2003-2005 Quantum-ESPRESSO group
! Copyright (C) 2003-2005 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 .
!
#include "f_defs.h"
!
!----------------------------------------------------------------------------
MODULE basic_algebra_routines
@ -60,10 +59,10 @@ MODULE basic_algebra_routines
REAL(DP), INTENT(IN) :: vec1(:), vec2(:)
REAL(DP) :: dot_product_
!
REAL(DP) :: DDOT
EXTERNAL DDOT
REAL(DP) :: ddot
EXTERNAL ddot
!
dot_product_ = DDOT( SIZE( vec1 ), vec1, 1, vec2, 1 )
dot_product_ = ddot( SIZE( vec1 ), vec1, 1, vec2, 1 )
!
END FUNCTION dot_product_
!
@ -92,10 +91,10 @@ MODULE basic_algebra_routines
REAL(DP), INTENT(IN) :: vec(:)
REAL(DP) :: norm
!
REAL(DP) :: DNRM2
EXTERNAL DNRM2
REAL(DP) :: dnrm2
EXTERNAL dnrm2
!
norm = DNRM2( SIZE( vec ), vec, 1 )
norm = dnrm2( SIZE( vec ), vec, 1 )
!
END FUNCTION norm
!

2
Modules/bfgs_module.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2003-2007 Quantum-ESPRESSO group
! Copyright (C) 2003-2007 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,

2
Modules/cell_base.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2005 Quantum-ESPRESSO group
! Copyright (C) 2002-2005 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,

2
Modules/check_stop.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2005 Quantum-ESPRESSO group
! Copyright (C) 2002-2005 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,

2
Modules/clocks.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2007 Quantum-Espresso group
! Copyright (C) 2001-2007 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,

2
Modules/constants.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2006 Quantum-Espresso group
! Copyright (C) 2002-2006 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,

42
Modules/constraints_module.f90
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@ -1,12 +1,10 @@
!
! Copyright (C) 2002-2005 Quantum-ESPRESSO group
! Copyright (C) 2002-2005 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 .
!
#include "f_defs.h"
!
#define __REMOVE_CONSTRAINT_FORCE
!#define __DEBUG_CONSTRAINTS
#define __USE_PBC
@ -688,7 +686,7 @@ MODULE constraints_module
!
phase = k(:) .dot. dtau(:)
!
struc_fac = struc_fac + CMPLX( COS( phase ), SIN( phase ) )
struc_fac = struc_fac + CMPLX( COS(phase), SIN(phase), KIND=DP )
!
END DO
!
@ -787,7 +785,7 @@ MODULE constraints_module
REAL(DP) :: r0(3), ri(3), k(3), phase, ksin(3), norm_k, sinxx
COMPLEX(DP) :: struc_fac
!
REAL(DP), EXTERNAL :: DDOT
REAL(DP), EXTERNAL :: ddot
!
!
dg(:,:) = 0.0_DP
@ -991,7 +989,7 @@ MODULE constraints_module
!
phase = k(1)*dtau(1) + k(2)*dtau(2) + k(3)*dtau(3)
!
struc_fac = struc_fac + CMPLX( COS( phase ), SIN( phase ) )
struc_fac = struc_fac + CMPLX( COS(phase), SIN(phase), KIND=DP )
!
ri(:) = tau(:,i)
!
@ -1138,7 +1136,7 @@ MODULE constraints_module
LOGICAL :: global_test
INTEGER, PARAMETER :: maxiter = 100
!
REAL(DP), EXTERNAL :: DDOT
REAL(DP), EXTERNAL :: ddot
!
!
ALLOCATE( dgp( 3, nat ) )
@ -1190,7 +1188,7 @@ MODULE constraints_module
!
END DO
!
lambda = gp(idx) / DDOT( dim, dgp, 1, dg0(:,:,idx), 1 )
lambda = gp(idx) / ddot( dim, dgp, 1, dg0(:,:,idx), 1 )
!
DO na = 1, nat
!
@ -1267,7 +1265,7 @@ MODULE constraints_module
REAL(DP), ALLOCATABLE :: dg_matrix(:,:)
INTEGER, ALLOCATABLE :: iwork(:)
!
REAL(DP), EXTERNAL :: DDOT, DNRM2
REAL(DP), EXTERNAL :: ddot, dnrm2
!
!
dim = 3*nat
@ -1276,7 +1274,7 @@ MODULE constraints_module
!
#if defined (__REMOVE_CONSTRAINT_FORCE)
!
norm_before = DNRM2( 3*nat, force, 1 )
norm_before = dnrm2( 3*nat, force, 1 )
!
ALLOCATE( dg( 3, nat, nconstr ) )
!
@ -1285,9 +1283,9 @@ MODULE constraints_module
CALL constraint_grad( 1, nat, tau, &
if_pos, ityp, tau_units, g, dg(:,:,1) )
!
lagrange(1) = DDOT( dim, force, 1, dg(:,:,1), 1 )
lagrange(1) = ddot( dim, force, 1, dg(:,:,1), 1 )
!
ndg = DDOT( dim, dg(:,:,1), 1, dg(:,:,1), 1 )
ndg = ddot( dim, dg(:,:,1), 1, dg(:,:,1), 1 )
!
force(:,:) = force(:,:) - lagrange(1)*dg(:,:,1)/ndg
!
@ -1305,13 +1303,13 @@ MODULE constraints_module
!
DO i = 1, nconstr
!
dg_matrix(i,i) = DDOT( dim, dg(:,:,i), 1, dg(:,:,i), 1 )
dg_matrix(i,i) = ddot( dim, dg(:,:,i), 1, dg(:,:,i), 1 )
!
lagrange(i) = DDOT( dim, force, 1, dg(:,:,i), 1 )
lagrange(i) = ddot( dim, force, 1, dg(:,:,i), 1 )
!
DO j = i + 1, nconstr
!
dgidgj = DDOT( dim, dg(:,:,i), 1, dg(:,:,j), 1 )
dgidgj = ddot( dim, dg(:,:,i), 1, dg(:,:,j), 1 )
!
dg_matrix(i,j) = dgidgj
dg_matrix(j,i) = dgidgj
@ -1351,7 +1349,7 @@ MODULE constraints_module
!
#endif
!
norm_after = DNRM2( dim, force, 1 )
norm_after = dnrm2( dim, force, 1 )
!
IF ( norm_before < norm_after ) THEN
!
@ -1392,7 +1390,7 @@ MODULE constraints_module
REAL(DP), ALLOCATABLE :: dg(:,:,:), dg_matrix(:,:), lambda(:)
INTEGER, ALLOCATABLE :: iwork(:)
!
REAL(DP), EXTERNAL :: DDOT, DNRM2
REAL(DP), EXTERNAL :: ddot, dnrm2
!
!
dim = 3*nat
@ -1405,9 +1403,9 @@ MODULE constraints_module
CALL constraint_grad( 1, nat, tau, &
if_pos, ityp, tau_units, g, dg(:,:,1) )
!
lambda(1) = DDOT( dim, vec, 1, dg(:,:,1), 1 )
lambda(1) = ddot( dim, vec, 1, dg(:,:,1), 1 )
!
ndg = DDOT( dim, dg(:,:,1), 1, dg(:,:,1), 1 )
ndg = ddot( dim, dg(:,:,1), 1, dg(:,:,1), 1 )
!
vec(:,:) = vec(:,:) - lambda(1)*dg(:,:,1)/ndg
!
@ -1425,13 +1423,13 @@ MODULE constraints_module
!
DO i = 1, nconstr
!
dg_matrix(i,i) = DDOT( dim, dg(:,:,i), 1, dg(:,:,i), 1 )
dg_matrix(i,i) = ddot( dim, dg(:,:,i), 1, dg(:,:,i), 1 )
!
lambda(i) = DDOT( dim, vec, 1, dg(:,:,i), 1 )
lambda(i) = ddot( dim, vec, 1, dg(:,:,i), 1 )
!
DO j = i + 1, nconstr
!
dgidgj = DDOT( dim, dg(:,:,i), 1, dg(:,:,j), 1 )
dgidgj = ddot( dim, dg(:,:,i), 1, dg(:,:,j), 1 )
!
dg_matrix(i,j) = dgidgj
dg_matrix(j,i) = dgidgj

2
Modules/control_flags.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2007 Quantum-ESPRESSO group
! Copyright (C) 2002-2007 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,

5
Modules/dspev_drv.f90
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@ -1,11 +1,10 @@
!
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! Copyright (C) 2001-2008 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,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "f_defs.h"
!
MODULE dspev_module
@ -238,7 +237,7 @@ CONTAINS
p(1:l) = vtmp(1:l)
#endif
CALL DAXPY( l, -kappa, u, 1, p, 1 )
CALL daxpy( l, -kappa, u, 1, p, 1 )
CALL DGER( is(l), l, -1.0_DP, ul, 1, p, 1, a, lda )
CALL DGER( is(l), l, -1.0_DP, p( me + 1 ), nproc, u, 1, a, lda )

2
Modules/electrons_base.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2005 Quantum-ESPRESSO group
! Copyright (C) 2002-2005 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,

2
Modules/energies.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2005 Quantum-ESPRESSO group
! Copyright (C) 2002-2005 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,

2
Modules/error_handler.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2007 Quantum-ESPRESSO group
! Copyright (C) 2001-2007 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,

3
Modules/fft_base.f90
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@ -1,12 +1,11 @@
!
! Copyright (C) 2006 Quantum-ESPRESSO group
! Copyright (C) 2006 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 .
!
!
#include "f_defs.h"
!
!----------------------------------------------------------------------
! FFT base Module.

2
Modules/input_parameters.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2008 Quantum-ESPRESSO 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,

2
Modules/io_files.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2005 Quantum-ESPRESSO group
! Copyright (C) 2002-2005 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,

2
Modules/ions_base.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2005 Quantum-ESPRESSO group
! Copyright (C) 2002-2005 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,

16
Modules/make.depend
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@ -309,20 +309,4 @@ xml_io_base.o : parser.o
xml_io_base.o : wrappers.o
zhpev_drv.o : io_global.o
zhpev_drv.o : kind.o
basic_algebra_routines.o : ../include/f_defs.h
constraints_module.o : ../include/f_defs.h
dspev_drv.o : ../include/f_defs.h
fft_base.o : ../include/f_defs.h
fft_parallel.o : ../include/f_defs.h
fft_scalar.o : ../include/f_defs.h
fft_scalar.o : ../include/fft_defs.h
mp_wave.o : ../include/f_defs.h
parser.o : ../include/f_defs.h
path_base.o : ../include/f_defs.h
path_io_routines.o : ../include/f_defs.h
path_reparametrisation.o : ../include/f_defs.h
ptoolkit.o : ../include/f_defs.h
wannier.o : ../include/f_defs.h
wannier_new.o : ../include/f_defs.h
wave_base.o : ../include/f_defs.h
zhpev_drv.o : ../include/f_defs.h

2
Modules/metadyn_base.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2005 Quantum-ESPRESSO group
! Copyright (C) 2002-2005 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,

2
Modules/metadyn_io.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2005 Quantum-ESPRESSO group
! Copyright (C) 2002-2005 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,

2
Modules/metadyn_vars.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2005 Quantum-ESPRESSO group
! Copyright (C) 2002-2005 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,

2
Modules/metagga.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2006 Quantum-ESPRESSO group
! Copyright (C) 2001-2006 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,

2
Modules/mp_base.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2008 Quantum-Espresso 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,

5
Modules/mp_wave.f90
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@ -1,11 +1,10 @@
!
! Copyright (C) 2002-2008 Quantum-ESPRESSO 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,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "f_defs.h"
!
MODULE mp_wave
@ -612,7 +611,7 @@
ALLOCATE( mp_rcv_buffer( icsize * nproc ) )
ALLOCATE( my_buffer( ngw ) )
ALLOCATE( ibuf( nproc ) )
ctmp = CMPLX( 0.0_DP, 0.0_DP )
ctmp = ( 0.0_DP, 0.0_DP )
! WRITE( stdout,*) 'D: ', nproc, mpime, group

2
Modules/parameters.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2009 Quantum-Espresso group
! Copyright (C) 2001-2009 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,

1
Modules/parser.f90
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@ -31,7 +31,6 @@
! ... FUNCTION version_compare: Compare two version strings; the result can be
! "newer", "equal", "older", ""
!
#include "f_defs.h"
!
!----------------------------------------------------------------------------
MODULE parser

5
Modules/path_base.f90
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@ -1,18 +1,17 @@
!
! Copyright (C) 2003-2007 Quantum-ESPRESSO group
! Copyright (C) 2003-2007 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 .
!
#include "f_defs.h"
!
!---------------------------------------------------------------------------
MODULE path_base
!---------------------------------------------------------------------------
!
! ... This module contains most of the subroutines and functions needed by
! ... the implementation of "NEB" and "SMD" methods into Quantum-ESPRESSO
! ... the implementation of "NEB" and "SMD" methods into Quantum ESPRESSO
!
! ... Other relevant files are:
!

2
Modules/path_formats.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2003-2005 Quantum-ESPRESSO group
! Copyright (C) 2003-2005 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,

3
Modules/path_io_routines.f90
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@ -1,11 +1,10 @@
!
! Copyright (C) 2002-2006 Quantum-ESPRESSO group
! Copyright (C) 2002-2006 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 .
!
#include "f_defs.h"
!
!----------------------------------------------------------------------------
MODULE path_io_routines

2
Modules/path_opt_routines.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2003-2006 Quantum-ESPRESSO group
! Copyright (C) 2003-2006 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,

3
Modules/path_reparametrisation.f90
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@ -1,11 +1,10 @@
!
! Copyright (C) 2003-2006 Quantum-ESPRESSO group
! Copyright (C) 2003-2006 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 .
!
#include "f_defs.h"
!
!---------------------------------------------------------------------------
MODULE path_reparametrisation

2
Modules/path_variables.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2003-2006 Quantum-ESPRESSO group
! Copyright (C) 2003-2006 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,

2
Modules/pseudo_types.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2008 Quantum-Espresso 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,

13
Modules/ptoolkit.f90
View File

@ -1,12 +1,10 @@
!
! Copyright (C) 2001-2006 Quantum-ESPRESSO group
! Copyright (C) 2001-2006 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 .
!
#include "f_defs.h"
!
!==----------------------------------------------==!
MODULE parallel_toolkit
!==----------------------------------------------==!
@ -511,7 +509,7 @@ SUBROUTINE zsqmher( n, a, lda, desc )
! diagonal block, procs work locally
!
DO j = 1, nc
a(j,j) = CMPLX( REAL( a(j,j) ), 0_DP )
a(j,j) = CMPLX( REAL( a(j,j) ), 0_DP, KIND=DP )
DO i = j + 1, nr
a(i,j) = CONJG( a(j,i) )
END DO
@ -579,7 +577,8 @@ SUBROUTINE zsqmher( n, a, lda, desc )
IF( myid == 0 ) THEN
DO j = 1, n
!
IF( tst2(j,j) /= CMPLX( REAL( tst2(j,j) ), 0_DP ) ) WRITE( 4000, * ) j, tst2(j,j)
IF( tst2(j,j) /= CMPLX( REAL( tst2(j,j) ), 0_DP, KIND=DP ) ) &
WRITE( 4000, * ) j, tst2(j,j)
!
DO i = j + 1, n
!
@ -598,7 +597,7 @@ SUBROUTINE zsqmher( n, a, lda, desc )
DO j = 1, n
!
a(j,j) = CMPLX( REAL( a(j,j) ), 0_DP )
a(j,j) = CMPLX( REAL( a(j,j) ), 0_DP, KIND=DP )
!
DO i = j + 1, n
!
@ -4711,7 +4710,7 @@ SUBROUTINE sqr_zsetmat( what, n, alpha, a, lda, desc )
CASE( 'H', 'h' )
IF( desc( la_myc_ ) == desc( la_myr_ ) ) THEN
DO i = 1, desc( nlar_ )
a( i, i ) = CMPLX( REAL( a(i,i) ), 0_DP )
a( i, i ) = CMPLX( REAL( a(i,i) ), 0_DP, KIND=DP )
END DO
END IF
CASE DEFAULT

2
Modules/random_numbers.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2008 Quantum-ESPRESSO group
! Copyright (C) 2001-2008 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,

2
Modules/read_cards.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2005 Quantum-ESPRESSO group
! Copyright (C) 2002-2005 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,

2
Modules/read_namelists.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2008 Quantum-ESPRESSO 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,

2
Modules/read_ncpp.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2001-2007 Quantum-Espresso group
! Copyright (C) 2001-2007 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,

2
Modules/read_upf_v1.f90
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@ -1,5 +1,5 @@
! Copyright (C) 2002-2008 Quantum-Espresso 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,

2
Modules/read_upf_v2.f90
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@ -1,5 +1,5 @@
!
! Copyright (C) 2008 Quantum-ESPRESSO group
! Copyright (C) 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,

2
Modules/read_uspp.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2006-2007 Quantum-Espresso group
! Copyright (C) 2006-2007 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,

2
Modules/splinelib.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2004-2006 Quantum-ESPRESSO group
! Copyright (C) 2004-2006 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,

2
Modules/upf.f90
View File

@ -1,4 +1,4 @@
! Copyright (C) 2008 Quantum-Espresso group
! Copyright (C) 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,

2
Modules/upf_to_internal.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2004-2007 Quantum-ESPRESSO group
! Copyright (C) 2004-2007 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,

2
Modules/version.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2003-2009 Quantum-Espresso group
! Copyright (C) 2003-2009 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,

1
Modules/wannier.f90
View File

@ -5,7 +5,6 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "f_defs.h"
!
module wannier
USE kinds, only : DP

1
Modules/wannier_new.f90
View File

@ -6,7 +6,6 @@
!
!--------------------------------------------------------------------------
!
#include "f_defs.h"
MODULE wannier_new
!

57
Modules/wave_base.f90
View File

@ -5,9 +5,6 @@
! in the root directory of the present distribution,
! or http://www.gnu.org/copyleft/gpl.txt .
!
#include "f_defs.h"
! BEGIN manual
!==----------------------------------------------==!
@ -82,7 +79,7 @@
anorm = SUM( DBLE( wf(:,ib) * CONJG(wf(:,ib)) ) )
CALL mp_sum(anorm, gid)
anorm = 1.0_DP / MAX( SQRT(anorm), small )
CALL ZDSCAL(ngw, anorm, wf(1,ib), 1)
CALL zdscal(ngw, anorm, wf(1,ib), 1)
END DO
DEALLOCATE( s )
RETURN
@ -123,7 +120,7 @@
REAL(DP), PARAMETER :: onem = -1.0_DP
REAL(DP), PARAMETER :: zero = 0.0_DP
REAL(DP), PARAMETER :: small = 1.e-16_DP
REAL(DP) :: DNRM2
REAL(DP) :: dnrm2
REAL(DP), ALLOCATABLE :: s(:)
REAL(DP) :: anorm, wftmp
INTEGER :: ib, nwfr, ngw, nb
@ -138,7 +135,7 @@
! ... only the processor that own G=0
IF(gzero) THEN
wftmp = -DBLE(wf(1,ib))
CALL DAXPY(ib-1, wftmp, wf(1,1), nwfr, s(1), 1)
CALL daxpy(ib-1, wftmp, wf(1,1), nwfr, s(1), 1)
END IF
CALL DGEMV('T', nwfr, ib-1, two, wf(1,1), nwfr, wf(1,ib), 1, one, s(1), 1)
@ -147,15 +144,15 @@
CALL DGEMV('N', nwfr, ib-1, onem, wf(1,1), nwfr, s(1), 1, one, wf(1,ib), 1)
END IF
IF(gzero) THEN
anorm = DNRM2( 2*(ngw-1), wf(2,ib), 1)
anorm = dnrm2( 2*(ngw-1), wf(2,ib), 1)
anorm = 2.0_DP * anorm**2 + DBLE( wf(1,ib) * CONJG(wf(1,ib)) )
ELSE
anorm = DNRM2( 2*ngw, wf(1,ib), 1)
anorm = dnrm2( 2*ngw, wf(1,ib), 1)
anorm = 2.0_DP * anorm**2
END IF
CALL mp_sum(anorm, gid)
anorm = 1.0_DP / MAX( small, SQRT(anorm) )
CALL DSCAL( 2*ngw, anorm, wf(1,ib), 1)
CALL dscal( 2*ngw, anorm, wf(1,ib), 1)
END DO
DEALLOCATE( s )
@ -173,7 +170,7 @@
IMPLICIT NONE
COMPLEX(DP) :: ZDOTC
COMPLEX(DP) :: zdotc
COMPLEX(DP) :: c(:,:)
COMPLEX(DP) :: dc(:)
@ -192,7 +189,7 @@
nx = SIZE( c, 2 )
DO jb = 1, nx
hpsi_kp( jb ) = - ZDOTC( ngw, c(1,jb), 1, dc(1), 1)
hpsi_kp( jb ) = - zdotc( ngw, c(1,jb), 1, dc(1), 1)
END DO
RETURN
@ -212,18 +209,18 @@
REAL(DP), DIMENSION( n ) :: hpsi_gamma
COMPLEX(DP) :: ZDOTC
COMPLEX(DP) :: zdotc
INTEGER :: j
IF(gzero) THEN
DO j = 1, n
hpsi_gamma(j) = &
- DBLE( (2.0_DP * ZDOTC(ngw-1, c(2,j+noff-1), 1, dc(2), 1) + c(1,j+noff-1)*dc(1)) )
- DBLE( (2.0_DP * zdotc(ngw-1, c(2,j+noff-1), 1, dc(2), 1) + c(1,j+noff-1)*dc(1)) )
END DO
ELSE
DO j = 1, n
hpsi_gamma(j) = - DBLE( (2.0_DP * ZDOTC(ngw, c(1,j+noff-1), 1, dc(1), 1)) )
hpsi_gamma(j) = - DBLE( (2.0_DP * zdotc(ngw, c(1,j+noff-1), 1, dc(1), 1)) )
END DO
END IF
RETURN
@ -310,7 +307,7 @@
! ... declare other variables
INTEGER :: nb, ngw, nk, iabs, IZAMAX, i, ik
REAL(DP) :: gemax_l, cnormk
COMPLEX(DP) :: ZDOTC
COMPLEX(DP) :: zdotc
! ... end of declarations
! ----------------------------------------------
@ -329,7 +326,7 @@
IF( gemax_l < ABS( cgrad(iabs,i,ik) ) ) THEN
gemax_l = ABS( cgrad(iabs,i,ik) )
END IF
cnormk = cnormk + DBLE( ZDOTC(ngw, cgrad(1,i,ik), 1, cgrad(1,i,ik), 1))
cnormk = cnormk + DBLE( zdotc(ngw, cgrad(1,i,ik), 1, cgrad(1,i,ik), 1))
END DO
cnormk = cnormk * weight(ik)
cnorm = cnorm + cnormk
@ -357,7 +354,7 @@
COMPLEX(DP) :: a(:), b(:)
INTEGER, OPTIONAL, INTENT(IN) :: ng
REAL(DP) :: DDOT
REAL(DP) :: ddot
INTEGER :: n
n = MIN( SIZE(a), SIZE(b) )
@ -367,10 +364,10 @@
CALL errore( ' wdot_gamma ', ' wrong dimension ', 1 )
IF (gzero) THEN
wdot_gamma = DDOT( 2*(n-1), a(2), 1, b(2), 1)
wdot_gamma = ddot( 2*(n-1), a(2), 1, b(2), 1)
wdot_gamma = 2.0_DP * wdot_gamma + DBLE( a(1) ) * DBLE( b(1) )
ELSE
wdot_gamma = 2.0_DP * DDOT( 2*n, a(1), 1, b(1), 1)
wdot_gamma = 2.0_DP * ddot( 2*n, a(1), 1, b(1), 1)
END IF
RETURN
@ -392,7 +389,7 @@
USE mp_global, ONLY: intra_image_comm
USE mp, ONLY: mp_sum
REAL(DP) :: DDOT
REAL(DP) :: ddot
REAL(DP) :: dot_tmp
INTEGER, INTENT(IN) :: ng
LOGICAL, INTENT(IN) :: gzero
@ -410,10 +407,10 @@
! ... input arrays is the coefficient of the G=0 plane wave
!
IF (gzero) THEN
dot_tmp = DDOT( 2*(n-1), a(2), 1, b(2), 1)
dot_tmp = ddot( 2*(n-1), a(2), 1, b(2), 1)
dot_tmp = 2.0_DP * dot_tmp + DBLE( a(1) ) * DBLE( b(1) )
ELSE
dot_tmp = DDOT( 2*n, a(1), 1, b(1), 1)
dot_tmp = ddot( 2*n, a(1), 1, b(1), 1)
dot_tmp = 2.0_DP*dot_tmp
END IF
@ -463,7 +460,7 @@
USE mp_global, ONLY: intra_image_comm
USE mp, ONLY: mp_sum
COMPLEX(DP) :: ZDOTC
COMPLEX(DP) :: zdotc
INTEGER, INTENT(IN) :: ng
COMPLEX(DP) :: a(:),b(:)
@ -476,7 +473,7 @@
IF ( n < 1 ) &
CALL errore( ' dotp_kp ', ' wrong dimension ', 1 )
dot_tmp = ZDOTC(ng, a(1), 1, b(1), 1)
dot_tmp = zdotc(ng, a(1), 1, b(1), 1)
CALL mp_sum(dot_tmp, intra_image_comm)
dotp_kp = dot_tmp
@ -495,7 +492,7 @@
USE mp_global, ONLY: intra_image_comm
USE mp, ONLY: mp_sum
COMPLEX(DP) ZDOTC
COMPLEX(DP) zdotc
COMPLEX(DP), INTENT(IN) :: a(:),b(:)
COMPLEX(DP) :: dot_tmp
@ -506,7 +503,7 @@
IF ( n < 1 ) &
CALL errore( ' dotp_kp_n ', ' wrong dimension ', 1 )
dot_tmp = ZDOTC( n, a(1), 1, b(1), 1)
dot_tmp = zdotc( n, a(1), 1, b(1), 1)
CALL mp_sum( dot_tmp, intra_image_comm )
dotp_kp_n = dot_tmp
@ -526,7 +523,7 @@
COMPLEX(DP) :: a(:), b(:)
INTEGER, INTENT(IN), OPTIONAL :: ng
COMPLEX(DP) :: ZDOTC
COMPLEX(DP) :: zdotc
INTEGER :: n
n = MIN( SIZE(a), SIZE(b) )
@ -535,7 +532,7 @@
IF ( n < 1 ) &
CALL errore( ' dotp_kp_n ', ' wrong dimension ', 1 )
wdot_kp = ZDOTC(n, a(1), 1, b(1), 1)
wdot_kp = zdotc(n, a(1), 1, b(1), 1)
RETURN
END FUNCTION wdot_kp
@ -562,7 +559,7 @@
DO j = 1, SIZE( wf, 1)
rranf1 = 0.5_DP - randy()
rranf2 = 0.5_DP - randy()
wf(j,i) = wf(j,i) + ampre * CMPLX(rranf1, rranf2)
wf(j,i) = wf(j,i) + ampre * CMPLX(rranf1, rranf2, KIND=DP)
END DO
END DO
RETURN
@ -587,7 +584,7 @@
DO j = 1, SIZE( wf )
rranf1 = 0.5_DP - randy()
rranf2 = 0.5_DP - randy()
wf(j) = wf(j) + ampre * CMPLX(rranf1, rranf2)
wf(j) = wf(j) + ampre * CMPLX(rranf1, rranf2, KIND=DP)
END DO
RETURN
END SUBROUTINE rande_base_s

2
Modules/wrappers.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2004-2009 Quantum-Espresso group
! Copyright (C) 2004-2009 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,

2
Modules/write_upf_v2.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2008 Quantum-ESPRESSO group
! Copyright (C) 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,

4
Modules/xml_input.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2002-2005 Quantum-ESPRESSO group
! Copyright (C) 2002-2005 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,
@ -57,7 +57,7 @@ MODULE xml_input
CALL iotk_write_attr( attr, "xmlns:tns", "http://www.deisa.org/pwscf/3_2" )
CALL iotk_write_begin( iunpun, "schema", attr )
CALL write_header( "Quantum-ESPRESSO", TRIM(version_number) )
CALL write_header( "Quantum ESPRESSO", TRIM(version_number) )
CALL iotk_write_attr( attr, "section_type", "namelist", FIRST = .TRUE. )
CALL iotk_write_begin( iunpun, "CONTROLS", attr )

4
Modules/xml_io_base.f90
View File

@ -1,5 +1,5 @@
!
! Copyright (C) 2005-2008 Quantum-ESPRESSO group
! Copyright (C) 2005-2008 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,
@ -10,7 +10,7 @@ MODULE xml_io_base
!----------------------------------------------------------------------------
!
! ... this module contains some common subroutines used to read and write
! ... in XML format the data produced by Quantum-ESPRESSO package
! ... in XML format the data produced by Quantum ESPRESSO package
!
! ... written by Carlo Sbraccia (2005)
! ... modified by Andrea Ferretti (2006-08)

36
Modules/zhpev_drv.f90
View File

@ -1,12 +1,10 @@
!
! Copyright (C) 2001-2006 Quantum-ESPRESSO group
! Copyright (C) 2001-2009 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 .
!
#include "f_defs.h"
!
MODULE zhpev_module
IMPLICIT NONE
@ -162,19 +160,18 @@ CONTAINS
REAL(DP) ALPHI, ALPHR, BETA, RSAFMN, SAFMIN, XNORM
! ..
! .. External Subroutines ..
EXTERNAL ZAXPY
EXTERNAL ZDSCAL, ZSCAL
EXTERNAL zaxpy
EXTERNAL zdscal, zscal
! ..
! .. External Functions ..
COMPLEX(DP) ZDOTC
EXTERNAL ZDOTC
COMPLEX(DP) zdotc
EXTERNAL zdotc
REAL(DP) DLAMCH, DLAPY3, DZNRM2
COMPLEX(DP) ZLADIV
EXTERNAL DLAMCH, DLAPY3, DZNRM2, ZLADIV
! ..
! .. Intrinsic Functions ..
INTRINSIC DABS, DBLE, AIMAG, SIGN
! cmplx removed because preprocessed
!
! .. Executable Statements ..
!
@ -252,7 +249,7 @@ CONTAINS
KNT = KNT + 1
IF(NI1.GT.0) THEN
CALL ZDSCAL( NI1, RSAFMN, AP( I2, I ), 1 )
CALL zdscal( NI1, RSAFMN, AP( I2, I ), 1 )
ENDIF
BETA = BETA*RSAFMN
@ -271,13 +268,13 @@ CONTAINS
XNORM = 0.0_DP
ENDIF
ALPHA = CMPLX( ALPHR, ALPHI )
ALPHA = CMPLX( ALPHR, ALPHI, KIND=DP )
BETA = -SIGN( DLAPY3( ALPHR, ALPHI, XNORM ), ALPHR )
TAUI = CMPLX( (BETA-ALPHR)/BETA, -ALPHI/BETA )
TAUI = CMPLX( (BETA-ALPHR)/BETA, -ALPHI/BETA, KIND=DP )
ALPHA = ZLADIV( ONE, ALPHA-BETA )
IF(NI1.GT.0) THEN
CALL ZSCAL( NI1, ALPHA, AP( I2, I ), 1 )
CALL zscal( NI1, ALPHA, AP( I2, I ), 1 )
ENDIF
ALPHA = BETA
@ -287,11 +284,11 @@ CONTAINS
ELSE
TAUI = CMPLX( (BETA-ALPHR)/BETA, -ALPHI/BETA )
TAUI = CMPLX( (BETA-ALPHR)/BETA, -ALPHI/BETA, KIND=DP )
ALPHA = ZLADIV( ONE, ALPHA-BETA )
IF(NI1.GT.0) THEN
CALL ZSCAL( NI1, ALPHA, AP( I2, I ), 1 )
CALL zscal( NI1, ALPHA, AP( I2, I ), 1 )
ENDIF
ALPHA = BETA
@ -364,7 +361,7 @@ CONTAINS
!
! Compute w := y - 1/2 * tau * (y'*v) * v
!
! ... ALPHA = -HALF*TAUI*ZDOTC(N-I,TAU(I),1,AP(I+1,I),1)
! ... ALPHA = -HALF*TAUI*zdotc(N-I,TAU(I),1,AP(I+1,I),1)
JL = 1
DO J = I, N
@ -380,7 +377,7 @@ CONTAINS
ENDIF
NI1 = NRL - I1 + 1 ! N-I
IF ( NI1 > 0 ) THEN
ALPHA = -HALF*TAUI*ZDOTC(NI1,TAUL(1),1,AP(I1,I),1)
ALPHA = -HALF*TAUI*zdotc(NI1,TAUL(1),1,AP(I1,I),1)
ELSE
ALPHA = 0.0_DP
END IF
@ -391,7 +388,7 @@ CONTAINS
#if defined __PARA
IF ( NI1 > 0 ) CALL ZAXPY(NI1,ALPHA,AP(I1,I),1,TAUL(1),1)
IF ( NI1 > 0 ) CALL zaxpy(NI1,ALPHA,AP(I1,I),1,TAUL(1),1)
JL = 1
DO J = I, N
@ -403,7 +400,7 @@ CONTAINS
END DO
CALL reduce_base_real_to( 2*(n - i + 1) , ctmpv( i ), tau( i ), comm, -1 )
#else
CALL ZAXPY(N-I,ALPHA,AP(I+1,I),1,TAU(I),1)
CALL zaxpy(N-I,ALPHA,AP(I+1,I),1,TAU(I),1)
#endif
!
@ -709,7 +706,7 @@ CONTAINS
I2 = IL(I+2) + 1 ! local ind. of the first element > I+2
ENDIF
NI1 = NRL - I2 + 1 ! N-I-1
IF ( NI1 > 0 ) CALL ZSCAL( NI1, -TAU( I ), Q( I2, I+1 ), 1 )
IF ( NI1 > 0 ) CALL zscal( NI1, -TAU( I ), Q( I2, I+1 ), 1 )
END IF
IF(OW(I+1).EQ.ME) THEN
@ -1533,7 +1530,6 @@ CONTAINS
RETURN
END SUBROUTINE pzheevd_drv
#endif
END MODULE zhpev_module