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fleur
fleur
Commits
a6f1c328
Commit
a6f1c328
authored
Jul 01, 2016
by
Daniel Wortmann
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Merge branch 'develop' of fleur-git:fleur into develop
parents
623e5c31
a7f27c4a
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wannier/wann_kptsreduc2.f
wannier/wann_kptsreduc2.f
+6
-0
wannier/wann_kptsrotate.F
wannier/wann_kptsrotate.F
+6
-0
wannier/wann_lapw_int_plot.f
wannier/wann_lapw_int_plot.f
+6
-0
wannier/wann_lapw_sph_plot.f
wannier/wann_lapw_sph_plot.f
+6
-0
wannier/wann_mmk0_od_vac.F
wannier/wann_mmk0_od_vac.F
+6
-0
wannier/wann_mmk0_sph.f
wannier/wann_mmk0_sph.f
+6
-0
wannier/wann_mmk0_updown_sph.f
wannier/wann_mmk0_updown_sph.f
+6
-0
wannier/wann_mmk0_vac.F
wannier/wann_mmk0_vac.F
+6
-0
wannier/wann_mmkb_int.F
wannier/wann_mmkb_int.F
+6
-0
wannier/wann_mmkb_od_vac.F
wannier/wann_mmkb_od_vac.F
+6
-0
wannier/wann_mmkb_sph.F
wannier/wann_mmkb_sph.F
+6
-0
wannier/wann_mmkb_vac.F
wannier/wann_mmkb_vac.F
+6
-0
wannier/wann_mmnk_symm.f
wannier/wann_mmnk_symm.f
+6
-0
wannier/wann_nabla_pauli_rs.f
wannier/wann_nabla_pauli_rs.f
+6
-0
wannier/wann_nabla_rs.f
wannier/wann_nabla_rs.f
+6
-0
wannier/wann_optional.f
wannier/wann_optional.f
+6
-0
wannier/wann_orbcomp.f
wannier/wann_orbcomp.f
+6
-0
wannier/wann_pauli_rs.f
wannier/wann_pauli_rs.f
+6
-0
wannier/wann_perpmag_rs.f
wannier/wann_perpmag_rs.f
+6
-0
wannier/wann_plot.F
wannier/wann_plot.F
+6
-0
wannier/wann_plot_from_lapw.f
wannier/wann_plot_from_lapw.f
+6
-0
wannier/wann_plot_symm.f
wannier/wann_plot_symm.f
+6
-0
wannier/wann_plot_um_dat.F
wannier/wann_plot_um_dat.F
+6
-0
wannier/wann_plot_vac.F
wannier/wann_plot_vac.F
+6
-0
wannier/wann_plotw90.F
wannier/wann_plotw90.F
+6
-0
wannier/wann_postproc.F
wannier/wann_postproc.F
+6
-0
wannier/wann_postproc_setup.f
wannier/wann_postproc_setup.f
+6
-0
wannier/wann_projgen.F
wannier/wann_projgen.F
+6
-0
wannier/wann_projmethod.F
wannier/wann_projmethod.F
+6
-0
wannier/wann_rad_twf.f
wannier/wann_rad_twf.f
+6
-0
wannier/wann_radovlp_integrals.F
wannier/wann_radovlp_integrals.F
+6
-0
wannier/wann_read_inp.f
wannier/wann_read_inp.f
+6
-0
wannier/wann_read_umatrix.F
wannier/wann_read_umatrix.F
+6
-0
wannier/wann_readcenters.f
wannier/wann_readcenters.f
+6
-0
wannier/wann_real.F
wannier/wann_real.F
+6
-0
wannier/wann_rmat.f
wannier/wann_rmat.f
+6
-0
wannier/wann_rw_eig.F
wannier/wann_rw_eig.F
+6
-0
wannier/wann_socmat.F
wannier/wann_socmat.F
+6
-0
wannier/wann_socmat_rs.f
wannier/wann_socmat_rs.f
+6
-0
wannier/wann_tlmw.f
wannier/wann_tlmw.f
+6
-0
wannier/wann_ujugaunt.F
wannier/wann_ujugaunt.F
+6
-0
wannier/wann_updown.F
wannier/wann_updown.F
+6
-0
wannier/wann_w90kpointgen.f
wannier/wann_w90kpointgen.f
+6
-0
wannier/wann_wan90prep.f
wannier/wann_wan90prep.f
+6
-0
wannier/wann_wannierize.f
wannier/wann_wannierize.f
+6
-0
wannier/wann_wigner_seitz.f
wannier/wann_wigner_seitz.f
+6
-0
wannier/wann_write_amn.F
wannier/wann_write_amn.F
+6
-0
wannier/wann_write_hsomtx.F
wannier/wann_write_hsomtx.F
+6
-0
wannier/wann_write_matrix4.F
wannier/wann_write_matrix4.F
+6
-0
wannier/wann_write_matrix5.F
wannier/wann_write_matrix5.F
+6
-0
wannier/wann_write_mmnk.F
wannier/wann_write_mmnk.F
+6
-0
wannier/wann_write_nabla.F
wannier/wann_write_nabla.F
+6
-0
wannier/wannier.F
wannier/wannier.F
+6
-0
wannier/wannier_to_lapw.F
wannier/wannier_to_lapw.F
+6
-0
xc-pot/hsefunctional.F90
xc-pot/hsefunctional.F90
+6
-0
xc-pot/trafo.F
xc-pot/trafo.F
+6
-0
xc-pot/xcall.f
xc-pot/xcall.f
+6
-0
xc-pot/xcallg.f
xc-pot/xcallg.f
+6
-0
xc-pot/xcbh.f
xc-pot/xcbh.f
+6
-0
xc-pot/xcpz.f
xc-pot/xcpz.f
+6
-0
xc-pot/xcvwn.f
xc-pot/xcvwn.f
+6
-0
xc-pot/xcwgn.f
xc-pot/xcwgn.f
+6
-0
xc-pot/xcxal.f
xc-pot/xcxal.f
+6
-0
No files found.
cdn_mt/cdnmt.f90
View file @
a6f1c328
...
...
@@ -147,7 +147,7 @@ CONTAINS
chmom
(
itype
,
ispin
)
=
qmtt
WRITE
(
6
,
FMT
=
8100
)
itype
,
(
qmtl
(
l
),
l
=
0
,
3
),
qmtt
WRITE
(
16
,
FMT
=
8100
)
itype
,
(
qmtl
(
l
),
l
=
0
,
3
),
qmtt
8100
FORMAT
(
' -->'
,
i
2
,
2x
,
4f9.5
,
2x
,
f9.5
)
8100
FORMAT
(
' -->'
,
i
3
,
2x
,
4f9.5
,
2x
,
f9.5
)
attributes
=
''
WRITE
(
attributes
(
1
),
'(i0)'
)
itype
...
...
eigen/hsmt_overlap.F90
View file @
a6f1c328
...
...
@@ -294,7 +294,8 @@ CONTAINS
ELSE
#ifdef CPP_MPI
CALL
mingeselle
(
SUB_COMM
,
n_size
,
n_rank
,
lapw
%
nv
,
bbhlp
,
bb
)
! CALL mingeselle(SUB_COMM,n_size,n_rank,lapw%nv, bbhlp, bb)
!
#endif
ENDIF
ENDIF
...
...
force/geo.f90
View file @
a6f1c328
...
...
@@ -39,6 +39,8 @@ CONTAINS
USE
m_bfgs
USE
m_bfgs0
USE
m_types
USE
m_rinpXML
USE
m_winpXML
IMPLICIT
NONE
TYPE
(
t_oneD
),
INTENT
(
IN
)
::
oneD
TYPE
(
t_cell
),
INTENT
(
IN
)
::
cell
...
...
@@ -63,7 +65,54 @@ CONTAINS
TYPE
(
t_input
)::
input
! temporary variables for XML IO
TYPE
(
t_input
)
::
input_temp
TYPE
(
t_dimension
)
::
dimension_temp
TYPE
(
t_atoms
)
::
atoms_temp
TYPE
(
t_sphhar
)
::
sphhar_temp
TYPE
(
t_cell
)
::
cell_temp
TYPE
(
t_stars
)
::
stars_temp
TYPE
(
t_sym
)
::
sym_temp
TYPE
(
t_noco
)
::
noco_temp
TYPE
(
t_vacuum
)
::
vacuum_temp
TYPE
(
t_sliceplot
)
::
sliceplot_temp
TYPE
(
t_banddos
)
::
banddos_temp
TYPE
(
t_obsolete
)
::
obsolete_temp
TYPE
(
t_enpara
)
::
enpara_temp
TYPE
(
t_xcpot
)
::
xcpot_temp
TYPE
(
t_results
)
::
results_temp
TYPE
(
t_jij
)
::
jij_temp
TYPE
(
t_kpts
)
::
kpts_temp
TYPE
(
t_hybrid
)
::
hybrid_temp
TYPE
(
t_oneD
)
::
oneD_temp
LOGICAL
::
l_opti_temp
INTEGER
::
numSpecies
INTEGER
::
div
(
3
)
INTEGER
,
ALLOCATABLE
::
xmlElectronStates
(:,:)
INTEGER
,
ALLOCATABLE
::
atomTypeSpecies
(:)
INTEGER
,
ALLOCATABLE
::
speciesRepAtomType
(:)
REAL
,
ALLOCATABLE
::
xmlCoreOccs
(:,:,:)
LOGICAL
,
ALLOCATABLE
::
xmlPrintCoreStates
(:,:)
CHARACTER
(
len
=
3
),
ALLOCATABLE
::
noel_temp
(:)
CHARACTER
(
len
=
4
)
::
namex_temp
CHARACTER
(
len
=
12
)
::
relcor_temp
CHARACTER
(
LEN
=
20
)
::
filename
REAL
::
a1_temp
(
3
),
a2_temp
(
3
),
a3_temp
(
3
)
REAL
::
scale_temp
,
dtild_temp
input
=
input_in
atoms_new
=
atoms
! na = 1
! DO i = 1,atoms_new%ntype
! IF (input%film) atoms_new%taual(3,na) = atoms_new%taual(3,na)/cell%amat(3,3)
! DO j = 1,3
! tau0_i(j,i) = atoms_new%taual(j,na)
! END DO
! tau0(:,i)=MATMUL(cell%amat,tau0_i(:,i))
!! CALL cotra0(tau0_i(1,i),tau0(1,i),cell%amat)
! na = na + atoms_new%neq(i)
! END DO
CALL
bfgs0
(&
&
atoms
%
ntype
,&
...
...
@@ -96,8 +145,6 @@ CONTAINS
WRITE
(
6
,
'(a)'
)
"Des woars!"
CALL
juDFT_end
(
" GEO Des woars "
,
1
)
! The 1 is temporarily. Should be mpi%irank.
ELSE
atoms_new
=
atoms
na
=
0
DO
itype
=
1
,
atoms
%
ntype
tau0_i
(:,
itype
)
=
MATMUL
(
cell
%
bmat
,
tau0
(:,
itype
))
...
...
@@ -126,13 +173,34 @@ CONTAINS
ENDDO
ENDDO
CALL
judft_error
(
"Writing on new input file not implemented in geo"
)
! input%l_f = .false.
! CALL rw_inp(&
! & 'W',atoms_new,obsolete,vacuum,input,stars,sliceplot,banddos,&
! & cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,&
! & noel,namex,relcor,a1,a2,a3,scale,dtild,name)
! CALL judft_error("Writing on new input file not implemented in geo")
input
%
l_f
=
.false.
! CALL rw_inp('W',atoms_new,obsolete,vacuum,input,stars,sliceplot,banddos,&
! cell,sym,xcpot,noco,jij,oneD,hybrid,kpts,&
! noel,namex,relcor,a1,a2,a3,scale,dtild,name)
IF
(
input
%
l_inpXML
)
THEN
ALLOCATE
(
noel_temp
(
1
),
atomTypeSpecies
(
1
),
speciesRepAtomType
(
1
))
ALLOCATE
(
xmlElectronStates
(
1
,
1
),
xmlPrintCoreStates
(
1
,
1
))
ALLOCATE
(
xmlCoreOccs
(
1
,
1
,
1
))
CALL
r_inpXML
(&
atoms_temp
,
obsolete_temp
,
vacuum_temp
,
input_temp
,
stars_temp
,
sliceplot_temp
,&
banddos_temp
,
dimension_temp
,
cell_temp
,
sym_temp
,
xcpot_temp
,
noco_temp
,
Jij_temp
,&
oneD_temp
,
hybrid_temp
,
kpts_temp
,
enpara_temp
,
sphhar_temp
,
l_opti_temp
,
noel_temp
,&
namex_temp
,
relcor_temp
,
a1_temp
,
a2_temp
,
a3_temp
,
scale_temp
,
dtild_temp
,
xmlElectronStates
,&
xmlPrintCoreStates
,
xmlCoreOccs
,
atomTypeSpecies
,
speciesRepAtomType
)
numSpecies
=
SIZE
(
speciesRepAtomType
)
filename
=
'inp_new.xml'
input_temp
%
l_f
=
input
%
l_f
div
(:)
=
MIN
(
kpts_temp
%
nmop
(:),
1
)
CALL
w_inpXML
(&
&
atoms_new
,
obsolete_temp
,
vacuum_temp
,
input_temp
,
stars_temp
,
sliceplot_temp
,&
banddos_temp
,
cell_temp
,
sym_temp
,
xcpot_temp
,
noco_temp
,
jij_temp
,
oneD_temp
,
hybrid_temp
,&
kpts_temp
,
kpts_temp
%
nmop
,
kpts_temp
%
l_gamma
,
noel_temp
,
namex_temp
,
relcor_temp
,
a1_temp
,
a2_temp
,
a3_temp
,&
scale_temp
,
dtild_temp
,
input_temp
%
comment
,
xmlElectronStates
,
xmlPrintCoreStates
,
xmlCoreOccs
,&
&
atomTypeSpecies
,
speciesRepAtomType
,
.FALSE.
,
filename
,
numSpecies
,
enpara_temp
)
DEALLOCATE
(
noel_temp
,
atomTypeSpecies
,
speciesRepAtomType
)
DEALLOCATE
(
xmlElectronStates
,
xmlPrintCoreStates
,
xmlCoreOccs
)
END
IF
ENDIF
RETURN
...
...
global/chkmt.f90
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_chkmt
USE
m_juDFT
private
...
...
global/constants.f
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_constants
IMPLICIT
NONE
...
...
global/hybridmix.f
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_hybridmix
IMPLICIT
NONE
...
...
global/nmat_rot.f
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_nmat_rot
! Calculate the Wigner rotation matrices for complex spherical
...
...
global/od_cylbes.f
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_od_cylbes
use
m_juDFT
CONTAINS
...
...
global/od_phasy.f
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_od_phasy
CONTAINS
SUBROUTINE
od_phasy
(
...
...
global/radflo.F90
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_radflo
USE
m_juDFT
CONTAINS
...
...
global/radsrdn.f
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_radsrdn
use
m_juDFT
CONTAINS
...
...
global/soc_sym.f
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_socsym
use
m_juDFT
!-----------------------------------------------------------------------!
...
...
global/sort.f
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_sort
CONTAINS
SUBROUTINE
sort
(
...
...
global/ss_sym.f
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_sssym
!-----------------------------------------------------------------------!
! tests the compatibility of the symmetry elements with the axis (q) !
...
...
init/inped.F90
View file @
a6f1c328
...
...
@@ -401,7 +401,7 @@
!---> evaluate cartesian coordinates of positions
WRITE
(
6
,
FMT
=
8190
)
atoms
%
ntype
,
atoms
%
nat
8190
FORMAT
(
/
,
/
,
' number of atom types='
,
i3
,
/
,
&
&
' total number of atoms='
,
i
2
,
/
,
/
,
t3
,
'no.'
,
t10
,
'type'
,
&
&
' total number of atoms='
,
i
4
,
/
,
/
,
t3
,
'no.'
,
t10
,
'type'
,
&
&
t21
,
'int.-coord.'
,
t49
,
'cart.coord.'
,
t76
,
'rmt'
,
t84
,
&
&
'jri'
,
t92
,
'dx'
,
t98
,
'lmax'
,
/
)
na
=
0
...
...
init/strgn_dim.F
View file @
a6f1c328
...
...
@@ -164,7 +164,7 @@ c-odim modifications due to one-dimensionality, YM
c
+
odim
c
listing
WRITE
(
6
,
8000
)
gmax
,
n3d
,
n2d
,
k1d
,
k2d
,
k3d
8000
FORMAT
(
' gmax='
,
f10.6/
' n3d= '
,
i
5
/
' n2d= '
,
i5/
' k1d= '
,
8000
FORMAT
(
' gmax='
,
f10.6/
' n3d= '
,
i
10
/
' n2d= '
,
i5/
' k1d= '
,
+
i5/
' k2d= '
,
i5/
' k3d= '
,
i5/
)
DEALLOCATE
(
kv2
)
...
...
@@ -274,8 +274,8 @@ c
c
c
listing
WRITE
(
6
,
8000
)
gmax
,
n3d
,
n2d
,
k1d
,
k2d
,
k3d
8000
FORMAT
(
' gmax='
,
f10.6/
' n3d= '
,
i
5/
' n2d= '
,
i5
/
' k1d= '
,
+
i
5/
' k2d= '
,
i5/
' k3d= '
,
i5
/
)
8000
FORMAT
(
' gmax='
,
f10.6/
' n3d= '
,
i
7/
' n2d= '
,
i7
/
' k1d= '
,
+
i
7/
' k2d= '
,
i7/
' k3d= '
,
i7
/
)
DEALLOCATE
(
kv3
,
ig
)
END
SUBROUTINE
strgn2_dim
...
...
inpgen/set_inp.f90
View file @
a6f1c328
...
...
@@ -57,12 +57,13 @@
REAL
dx0
(
atoms
%
ntype
),
rmtTemp
(
atoms
%
ntype
)
INTEGER
div
(
3
)
INTEGER
jri0
(
atoms
%
ntype
),
lmax0
(
atoms
%
ntype
),
nlo0
(
atoms
%
ntype
),
llo0
(
atoms
%
nlod
,
atoms
%
ntype
)
CHARACTER
(
len
=
1
)
::
ch_rw
CHARACTER
(
len
=
4
)
::
namex
CHARACTER
(
len
=
3
)
::
noel
(
atoms
%
ntype
)
CHARACTER
(
len
=
1
)
::
ch_rw
CHARACTER
(
len
=
4
)
::
namex
CHARACTER
(
len
=
3
)
::
noel
(
atoms
%
ntype
)
CHARACTER
(
len
=
12
)
::
relcor
CHARACTER
(
len
=
3
)
::
latnamTemp
INTEGER
nu
,
iofile
CHARACTER
(
len
=
3
)
::
latnamTemp
CHARACTER
(
LEN
=
20
)
::
filename
INTEGER
nu
,
iofile
INTEGER
iggachk
INTEGER
n
,
iostat
,
errorStatus
,
numSpecies
REAL
scale
,
scpos
,
zc
...
...
@@ -428,14 +429,15 @@
IF
(
errorStatus
.NE.
0
)
THEN
STOP
'Error: Cannot print out FleurInputSchema.xsd'
END
IF
filename
=
'inp.xml'
numSpecies
=
atoms
%
nat
CALL
w_inpXML
(&
&
atoms
,
obsolete
,
vacuum
,
input
,
stars
,
sliceplot
,
banddos
,&
&
cell
,
sym
,
xcpot
,
noco
,
jij
,
oneD
,
hybrid
,
kpts
,
div
,
l_gamma
,&
&
noel
,
namex
,
relcor
,
a1
,
a2
,
a3
,
scale
,
dtild
,
input
%
comment
,&
&
xmlElectronStates
,
xmlPrintCoreStates
,
xmlCoreOccs
,&
&
atomTypeSpecies
,
speciesRepAtomType
,
.FALSE.
,
numSpecies
,&
&
enpara
)
&
atomTypeSpecies
,
speciesRepAtomType
,
.FALSE.
,
filename
,&
&
numSpecies
,
enpara
)
IF
(
juDFT_was_argument
(
"-explicit"
))
THEN
sumWeight
=
0.0
...
...
io/w_inpXML.f90
View file @
a6f1c328
...
...
@@ -21,8 +21,8 @@ SUBROUTINE w_inpXML(&
&
cell
,
sym
,
xcpot
,
noco
,
jij
,
oneD
,
hybrid
,
kpts
,
div
,
l_gamma
,&
&
noel
,
namex
,
relcor
,
a1
,
a2
,
a3
,
scale
,
dtild_opt
,
name_opt
,&
&
xmlElectronStates
,
xmlPrintCoreStates
,
xmlCoreOccs
,&
&
atomTypeSpecies
,
speciesRepAtomType
,
l_outFile
,
numSpecies
,&
&
enpara
)
&
atomTypeSpecies
,
speciesRepAtomType
,
l_outFile
,
filename
,&
&
numSpecies
,
enpara
)
USE
m_types
USE
m_juDFT_init
...
...
@@ -61,6 +61,7 @@ SUBROUTINE w_inpXML(&
CHARACTER
(
len
=
3
),
INTENT
(
IN
)
::
noel
(
atoms
%
ntypd
)
CHARACTER
(
len
=
4
),
INTENT
(
IN
)
::
namex
CHARACTER
(
len
=
12
),
INTENT
(
IN
)::
relcor
CHARACTER
(
LEN
=*
),
INTENT
(
IN
)
::
filename
REAL
,
INTENT
(
IN
),
OPTIONAL
::
dtild_opt
CHARACTER
(
len
=
8
),
INTENT
(
IN
),
OPTIONAL
::
name_opt
(
10
)
...
...
@@ -155,7 +156,7 @@ SUBROUTINE w_inpXML(&
CALL
openXMLElementNoAttributes
(
'inputData'
)
ELSE
fileNum
=
5
OPEN
(
fileNum
,
file
=
'inp.xml'
,
form
=
'formatted'
,
status
=
'unknown'
)
OPEN
(
fileNum
,
file
=
TRIM
(
ADJUSTL
(
filename
))
,
form
=
'formatted'
,
status
=
'unknown'
)
REWIND
(
fileNum
)
WRITE
(
fileNum
,
'(a)'
)
'<?xml version="1.0" encoding="UTF-8" standalone="no"?>'
...
...
io/xml/FleurOutputSchema.xsd
View file @
a6f1c328
...
...
@@ -54,6 +54,7 @@
<xsd:element
maxOccurs=
"unbounded"
minOccurs=
"0"
name=
"coreStates"
type=
"OutCoreStatesType"
/>
<xsd:element
maxOccurs=
"1"
minOccurs=
"0"
name=
"allElectronCharges"
type=
"ChargeDensityType"
/>
<xsd:element
maxOccurs=
"1"
minOccurs=
"0"
name=
"magneticMomentsInMTSpheres"
type=
"MTMagneticMomentsType"
/>
<xsd:element
maxOccurs=
"1"
minOccurs=
"0"
name=
"totalForcesOnRepresentativeAtoms"
type=
"OutTotalForcesType"
/>
<xsd:element
maxOccurs=
"1"
minOccurs=
"0"
name=
"totalEnergy"
type=
"TotalEnergyType"
/>
<xsd:element
maxOccurs=
"1"
minOccurs=
"0"
name=
"densityConvergence"
type=
"DensityConvergenceType"
/>
<xsd:element
maxOccurs=
"1"
minOccurs=
"0"
name=
"timing"
type=
"TimingType"
/>
...
...
@@ -188,6 +189,24 @@
<xsd:attribute
name=
"weight"
type=
"xsd:double"
use=
"required"
/>
</xsd:complexType>
<xsd:complexType
name=
"OutTotalForcesType"
>
<xsd:sequence>
<xsd:element
maxOccurs=
"unbounded"
minOccurs=
"0"
name=
"forceTotal"
type=
"ForceTotalType"
/>
</xsd:sequence>
<xsd:attribute
name=
"units"
type=
"xsd:string"
use=
"optional"
/>
</xsd:complexType>
<xsd:complexType
name=
"ForceTotalType"
>
<xsd:attribute
name=
"atomType"
type=
"xsd:integer"
use=
"required"
/>
<xsd:attribute
name=
"x"
type=
"xsd:double"
use=
"required"
/>
<xsd:attribute
name=
"y"
type=
"xsd:double"
use=
"required"
/>
<xsd:attribute
name=
"z"
type=
"xsd:double"
use=
"required"
/>
<xsd:attribute
name=
"F_x"
type=
"xsd:double"
use=
"required"
/>
<xsd:attribute
name=
"F_y"
type=
"xsd:double"
use=
"required"
/>
<xsd:attribute
name=
"F_z"
type=
"xsd:double"
use=
"required"
/>
<xsd:attribute
name=
"units"
type=
"xsd:string"
use=
"optional"
/>
</xsd:complexType>
<xsd:complexType
name=
"TotalEnergyType"
>
<xsd:sequence
maxOccurs=
"unbounded"
>
<xsd:element
maxOccurs=
"1"
minOccurs=
"0"
name=
"sumOfEigenvalues"
type=
"SumOfEigenvaluesType"
/>
...
...
main/fleur_init.F90
View file @
a6f1c328
...
...
@@ -64,6 +64,7 @@
COMPLEX
::
cdum
CHARACTER
(
len
=
4
)
::
namex
CHARACTER
(
len
=
12
)
::
relcor
CHARACTER
(
LEN
=
20
)
::
filename
REAL
::
a1
(
3
),
a2
(
3
),
a3
(
3
)
REAL
::
scale
,
dtild
#ifdef CPP_MPI
...
...
@@ -124,14 +125,15 @@
ALLOCATE
(
results
%
force_old
(
3
,
atoms
%
ntype
))
results
%
force
(:,:,:)
=
0.0
filename
=
''
numSpecies
=
SIZE
(
speciesRepAtomType
)
CALL
w_inpXML
(&
&
atoms
,
obsolete
,
vacuum
,
input
,
stars
,
sliceplot
,
banddos
,&
&
cell
,
sym
,
xcpot
,
noco
,
jij
,
oneD
,
hybrid
,
kpts
,(/
1
,
1
,
1
/),
kpts
%
l_gamma
,&
&
noel
,
namex
,
relcor
,
a1
,
a2
,
a3
,
scale
,
dtild
,
input
%
comment
,&
&
xmlElectronStates
,
xmlPrintCoreStates
,
xmlCoreOccs
,&
&
atomTypeSpecies
,
speciesRepAtomType
,
.TRUE.
,
numSpecies
,&
&
enpara
)
&
atomTypeSpecies
,
speciesRepAtomType
,
.TRUE.
,
filename
,&
&
numSpecies
,
enpara
)
DEALLOCATE
(
noel
,
atomTypeSpecies
,
speciesRepAtomType
)
DEALLOCATE
(
xmlElectronStates
,
xmlPrintCoreStates
,
xmlCoreOccs
)
END
IF
...
...
mix/metr_z0.f
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_metrz0
use
m_juDFT
c
*****************************************************
...
...
mix/stdmix.f90
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_stmix
!
! straight mixing, r.pentcheva, iff, 1996
...
...
mix/u_mix.f90
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_umix
USE
m_juDFT
!
...
...
mpi/mpi_bc_all.F90
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_mpi_bc_all
CONTAINS
SUBROUTINE
mpi_bc_all
(&
...
...
mpi/mpi_bc_st.F90
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_mpi_bc_st
!**********************************************************************
! mpi_bc_st : broadcast all information for qpw_to_nmt
...
...
mpi/mpi_col_den.F90
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_mpi_col_den
!
! collect all data calculated in cdnval on different pe's on pe 0
...
...
mpi/mpi_make_groups.F90
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_mpimakegroups
use
m_juDFT
CONTAINS
...
...
optional/cdnsp.f90
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_cdnsp
USE
m_juDFT
! *******************************************************
...
...
optional/flipcdn.f90
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_flipcdn
! *******************************************************
! this subroutine reads the charge density and flips the
...
...
optional/pldngen.f90
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_pldngen
USE
m_juDFT
!**********************************************************************
...
...
optional/plotdop.f90
View file @
a6f1c328
!--------------------------------------------------------------------------------
! Copyright (c) 2016 Peter Grünberg Institut, Forschungszentrum Jülich, Germany
! This file is part of FLEUR and available as free software under the conditions
! of the MIT license as expressed in the LICENSE file in more detail.
!--------------------------------------------------------------------------------
MODULE
m_plotdop
use
m_juDFT
use
m_types
...
...