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fleur
fleur
Commits
00150313
Commit
00150313
authored
Sep 01, 2017
by
Gregor Michalicek
Browse files
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First preparations for the introduction of the CPP_600 replacement
parent
82fa8155
Changes
6
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Showing
6 changed files
with
144 additions
and
56 deletions
+144
-56
global/types.F90
global/types.F90
+7
-1
init/initParallelProcesses.F90
init/initParallelProcesses.F90
+9
-0
io/r_inpXML.F90
io/r_inpXML.F90
+105
-53
io/xml/inputSchema.h
io/xml/inputSchema.h
+9
-1
main/fleur_init.F90
main/fleur_init.F90
+9
-1
mpi/mpi_bc_all.F90
mpi/mpi_bc_all.F90
+5
-0
No files found.
global/types.F90
View file @
00150313
...
...
@@ -232,7 +232,7 @@
INTEGER
,
ALLOCATABLE
::
nlhtyp
(:)
!atom mapped to by inversion (nat
INTEGER
,
ALLOCATABLE
::
invsat
(:)
!C
la
culate forces for this atom?
!C
al
culate forces for this atom?
LOGICAL
,
ALLOCATABLE
::
l_geo
(:)
!MT-Radius (ntype)
REAL
,
ALLOCATABLE
::
rmt
(:)
...
...
@@ -252,6 +252,12 @@
REAL
,
ALLOCATABLE
::
taual
(:,:)
!labels
CHARACTER
(
LEN
=
20
),
ALLOCATABLE
::
label
(:)
!name and other data of explicitely provided xc functional
CHARACTER
(
len
=
4
),
ALLOCATABLE
::
namex
(:)
INTEGER
,
ALLOCATABLE
::
icorr
(:)
INTEGER
,
ALLOCATABLE
::
igrd
(:)
INTEGER
,
ALLOCATABLE
::
krla
(:)
LOGICAL
,
ALLOCATABLE
::
relcor
(:)
!lda_u information(ntype)
CHARACTER
(
len
=
20
),
ALLOCATABLE
::
speciesName
(:)
TYPE
(
t_utype
),
ALLOCATABLE
::
lda_u
(:)
...
...
init/initParallelProcesses.F90
View file @
00150313
...
...
@@ -203,6 +203,15 @@ SUBROUTINE initParallelProcesses(atoms,vacuum,input,stars,sliceplot,banddos,&
oneD
%
pgft1y
(
0
:
1
),
oneD
%
pgft1yy
(
0
:
1
))
END
IF
! Explicit atom-dependent xc functional
ALLOCATE
(
atoms
%
namex
(
atoms
%
ntype
))
ALLOCATE
(
atoms
%
relcor
(
atoms
%
ntype
))
ALLOCATE
(
atoms
%
icorr
(
atoms
%
ntype
))
ALLOCATE
(
atoms
%
igrd
(
atoms
%
ntype
))
ALLOCATE
(
atoms
%
krla
(
atoms
%
ntype
))
atoms
%
namex
=
''
atoms
%
icorr
=
-99
oneD
%
odd
%
nq2
=
oneD
%
odd
%
n2d
atoms
%
vr0
(:)
=
0.0
jij
%
M
(:)
=
0.0
...
...
io/r_inpXML.F90
View file @
00150313
...
...
@@ -141,6 +141,10 @@ SUBROUTINE r_inpXML(&
CHARACTER
(
LEN
=
11
)
::
latticeType
CHARACTER
(
LEN
=
50
)
::
versionString
CHARACTER
(
LEN
=
4
)
::
namexSpecies
LOGICAL
::
relcorSpecies
INTEGER
::
icorrSpecies
,
igrdSpecies
,
krlaSpecies
INTEGER
,
ALLOCATABLE
::
lNumbers
(:),
nNumbers
(:),
speciesLLO
(:)
INTEGER
,
ALLOCATABLE
::
loOrderList
(:)
INTEGER
,
ALLOCATABLE
::
speciesNLO
(:)
...
...
@@ -224,6 +228,14 @@ SUBROUTINE r_inpXML(&
ALLOCATE
(
atoms
%
pos
(
3
,
atoms
%
nat
))
ALLOCATE
(
atoms
%
rmt
(
atoms
%
ntype
))
ALLOCATE
(
atoms
%
numStatesProvided
(
atoms
%
ntype
))
ALLOCATE
(
atoms
%
namex
(
atoms
%
ntype
))
ALLOCATE
(
atoms
%
icorr
(
atoms
%
ntype
))
ALLOCATE
(
atoms
%
igrd
(
atoms
%
ntype
))
ALLOCATE
(
atoms
%
krla
(
atoms
%
ntype
))
ALLOCATE
(
atoms
%
relcor
(
atoms
%
ntype
))
atoms
%
namex
=
''
atoms
%
icorr
=
-99
ALLOCATE
(
atoms
%
ncv
(
atoms
%
ntype
))
! For what is this?
ALLOCATE
(
atoms
%
ngopr
(
atoms
%
nat
))
! For what is this?
...
...
@@ -1124,64 +1136,13 @@ SUBROUTINE r_inpXML(&
relcor
=
'relativistic'
END
IF
xcpot
%
icorr
=
-99
! l91: lsd(igrd=0) with dsprs=1.d-19 in pw91.
IF
(
namex
.EQ.
'exx '
)
xcpot
%
icorr
=
icorr_exx
IF
(
namex
.EQ.
'hf '
)
xcpot
%
icorr
=
icorr_hf
IF
(
namex
.EQ.
'l91 '
)
xcpot
%
icorr
=
-1
IF
(
namex
.EQ.
'x-a '
)
xcpot
%
icorr
=
0
IF
(
namex
.EQ.
'wign'
)
xcpot
%
icorr
=
1
IF
(
namex
.EQ.
'mjw'
)
xcpot
%
icorr
=
2
IF
(
namex
.EQ.
'hl'
)
xcpot
%
icorr
=
3
IF
(
namex
.EQ.
'bh'
)
xcpot
%
icorr
=
3
IF
(
namex
.EQ.
'vwn'
)
xcpot
%
icorr
=
4
IF
(
namex
.EQ.
'pz'
)
xcpot
%
icorr
=
5
IF
(
namex
.EQ.
'pw91'
)
xcpot
%
icorr
=
6
! pbe: easy_pbe [Phys.Rev.Lett. 77, 3865 (1996)]
! rpbe: rev_pbe [Phys.Rev.Lett. 80, 890 (1998)]
! Rpbe: Rev_pbe [Phys.Rev.B 59, 7413 (1999)]
IF
(
namex
.eq.
'pbe'
)
xcpot
%
icorr
=
7
IF
(
namex
.eq.
'rpbe'
)
xcpot
%
icorr
=
8
IF
(
namex
.eq.
'Rpbe'
)
xcpot
%
icorr
=
9
IF
(
namex
.eq.
'wc'
)
xcpot
%
icorr
=
10
! wc: Wu & Cohen, [Phys.Rev.B 73, 235116 (2006)]
IF
(
namex
.eq.
'PBEs'
)
xcpot
%
icorr
=
11
! PBEs: PBE for solids ( arXiv:0711.0156v2 )
IF
(
namex
.eq.
'pbe0'
)
xcpot
%
icorr
=
icorr_pbe0
! hse: Heyd, Scuseria, Ernzerhof, JChemPhys 118, 8207 (2003)
IF
(
namex
.eq.
'hse '
)
xcpot
%
icorr
=
icorr_hse
IF
(
namex
.eq.
'vhse'
)
xcpot
%
icorr
=
icorr_vhse
! local part of HSE
IF
(
namex
.eq.
'lhse'
)
xcpot
%
icorr
=
icorr_hseloc
IF
(
xcpot
%
icorr
==
-99
)
THEN
WRITE
(
6
,
*
)
'Name of XC-potential not recognized. Use one of:'
WRITE
(
6
,
*
)
'x-a,wign,mjw,hl,bh,vwn,pz,l91,pw91,pbe,rpbe,Rpbe,'
//&
&
'wc,PBEs,pbe0,hf,hse,lhse'
CALL
juDFT_error
(
"Wrong name of XC-potential!"
,
calledby
=
"r_inpXML"
)
END
IF
xcpot
%
igrd
=
0
CALL
getXCParameters
(
namex
,
l_relcor
,
xcpot
%
icorr
,
xcpot
%
igrd
,
input
%
krla
)
obsolete
%
lwb
=
.FALSE.
IF
(
xcpot
%
icorr
.GE.
6
)
THEN
xcpot
%
igrd
=
1
! Am I sure about the following 2 lines? They were included in a similar section in rw_inp
obsolete
%
ndvgrd
=
6
obsolete
%
chng
=
-0.1e-11
END
IF
input
%
krla
=
0
IF
(
l_relcor
)
THEN
input
%
krla
=
1
IF
(
xcpot
%
igrd
.EQ.
1
)
THEN
WRITE
(
6
,
'(18a,a4)'
)
'Use XC-potential: '
,
namex
WRITE
(
6
,
*
)
'only without relativistic corrections !'
CALL
juDFT_error
(
"relativistic corrections + GGA not implemented"
,&
&
calledby
=
"r_inpXML"
)
END
IF
END
IF
IF
(
xcpot
%
icorr
.eq.
0
)
WRITE
(
6
,
*
)
'WARNING: using X-alpha for XC!'
IF
(
xcpot
%
icorr
.eq.
1
)
WRITE
(
6
,
*
)
'INFO : using Wigner for XC!'
IF
((
xcpot
%
icorr
.eq.
2
)
.and.
(
namex
.NE.
'mjw'
))
WRITE
(
6
,
*
)
'CAUTION: using MJW(BH) for XC!'
IF
((
xcpot
%
icorr
.EQ.
-1
)
.OR.
(
xcpot
%
icorr
.GE.
6
))
THEN
obsolete
%
ndvgrd
=
max
(
obsolete
%
ndvgrd
,
3
)
...
...
@@ -1364,6 +1325,21 @@ SUBROUTINE r_inpXML(&
speciesEParams
(
2
)
=
evaluateFirstIntOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/energyParameters/@d'
))
speciesEParams
(
3
)
=
evaluateFirstIntOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/energyParameters/@f'
))
! Explicitely provided xc functional
WRITE
(
xPathA
,
*
)
'/fleurInput/atomSpecies/species['
,
iSpecies
,
']/xcFunctional'
numberNodes
=
xmlGetNumberOfNodes
(
TRIM
(
ADJUSTL
(
xPathA
)))
namexSpecies
=
''
relcorSpecies
=
.FALSE.
icorrSpecies
=
-99
igrdSpecies
=
0
krlaSpecies
=
0
IF
(
numberNodes
.EQ.
1
)
THEN
namexSpecies
=
TRIM
(
ADJUSTL
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@name'
)))
relcorSpecies
=
evaluateFirstBoolOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@relativisticCorrections'
))
CALL
getXCParameters
(
namexSpecies
,
relcorSpecies
,
icorrSpecies
,
igrdSpecies
,
krlaSpecies
)
END
IF
! Explicitely provided core configurations
coreConfigPresent
=
.FALSE.
...
...
@@ -1545,6 +1521,12 @@ SUBROUTINE r_inpXML(&
enpara
%
el0
(
l
,
iType
,
jsp
)
=
enpara
%
el0
(
3
,
iType
,
jsp
)
END
DO
END
DO
! Explicit xc functional
atoms
%
namex
(
iType
)
=
namexSpecies
atoms
%
relcor
(
iType
)
=
relcorSpecies
atoms
%
icorr
(
iType
)
=
icorrSpecies
atoms
%
igrd
(
iType
)
=
igrdSpecies
atoms
%
krla
(
iType
)
=
krlaSpecies
END
IF
END
DO
DEALLOCATE
(
loOrderList
)
...
...
@@ -1915,6 +1897,76 @@ SUBROUTINE r_inpXML(&
END
SUBROUTINE
r_inpXML
SUBROUTINE
getXCParameters
(
namex
,
relcor
,
icorr
,
igrd
,
krla
)
USE
m_juDFT
USE
m_icorrkeys
IMPLICIT
NONE
CHARACTER
(
LEN
=
4
),
INTENT
(
IN
)
::
namex
LOGICAL
,
INTENT
(
IN
)
::
relcor
INTEGER
,
INTENT
(
OUT
)
::
icorr
INTEGER
,
INTENT
(
OUT
)
::
igrd
INTEGER
,
INTENT
(
OUT
)
::
krla
icorr
=
-99
! l91: lsd(igrd=0) with dsprs=1.d-19 in pw91.
IF
(
namex
.EQ.
'exx '
)
icorr
=
icorr_exx
IF
(
namex
.EQ.
'hf '
)
icorr
=
icorr_hf
IF
(
namex
.EQ.
'l91 '
)
icorr
=
-1
IF
(
namex
.EQ.
'x-a '
)
icorr
=
0
IF
(
namex
.EQ.
'wign'
)
icorr
=
1
IF
(
namex
.EQ.
'mjw'
)
icorr
=
2
IF
(
namex
.EQ.
'hl'
)
icorr
=
3
IF
(
namex
.EQ.
'bh'
)
icorr
=
3
IF
(
namex
.EQ.
'vwn'
)
icorr
=
4
IF
(
namex
.EQ.
'pz'
)
icorr
=
5
IF
(
namex
.EQ.
'pw91'
)
icorr
=
6
! pbe: easy_pbe [Phys.Rev.Lett. 77, 3865 (1996)]
! rpbe: rev_pbe [Phys.Rev.Lett. 80, 890 (1998)]
! Rpbe: Rev_pbe [Phys.Rev.B 59, 7413 (1999)]
IF
(
namex
.eq.
'pbe'
)
icorr
=
7
IF
(
namex
.eq.
'rpbe'
)
icorr
=
8
IF
(
namex
.eq.
'Rpbe'
)
icorr
=
9
IF
(
namex
.eq.
'wc'
)
icorr
=
10
! wc: Wu & Cohen, [Phys.Rev.B 73, 235116 (2006)]
IF
(
namex
.eq.
'PBEs'
)
icorr
=
11
! PBEs: PBE for solids ( arXiv:0711.0156v2 )
IF
(
namex
.eq.
'pbe0'
)
icorr
=
icorr_pbe0
! hse: Heyd, Scuseria, Ernzerhof, JChemPhys 118, 8207 (2003)
IF
(
namex
.eq.
'hse '
)
icorr
=
icorr_hse
IF
(
namex
.eq.
'vhse'
)
icorr
=
icorr_vhse
! local part of HSE
IF
(
namex
.eq.
'lhse'
)
icorr
=
icorr_hseloc
IF
(
icorr
==
-99
)
THEN
WRITE
(
6
,
*
)
'Name of XC-potential not recognized. Use one of:'
WRITE
(
6
,
*
)
'x-a,wign,mjw,hl,bh,vwn,pz,l91,pw91,pbe,rpbe,Rpbe,wc,PBEs,pbe0,hf,hse,lhse'
CALL
juDFT_error
(
"Wrong name of XC-potential!"
,
calledby
=
"r_inpXML"
)
END
IF
igrd
=
0
IF
(
icorr
.GE.
6
)
THEN
igrd
=
1
END
IF
krla
=
0
IF
(
relcor
)
THEN
krla
=
1
IF
(
igrd
.EQ.
1
)
THEN
WRITE
(
6
,
'(18a,a4)'
)
'Use XC-potential: '
,
namex
WRITE
(
6
,
*
)
'only without relativistic corrections !'
CALL
juDFT_error
(
"relativistic corrections + GGA not implemented"
,
calledby
=
"r_inpXML"
)
END
IF
END
IF
IF
(
icorr
.eq.
0
)
WRITE
(
6
,
*
)
'WARNING: using X-alpha for XC!'
IF
(
icorr
.eq.
1
)
WRITE
(
6
,
*
)
'INFO : using Wigner for XC!'
IF
((
icorr
.eq.
2
)
.and.
(
namex
.NE.
'mjw'
))
WRITE
(
6
,
*
)
'CAUTION: using MJW(BH) for XC!'
END
SUBROUTINE
getXCParameters
SUBROUTINE
getIntegerSequenceFromString
(
string
,
sequence
,
count
)
IMPLICIT
NONE
...
...
io/xml/inputSchema.h
View file @
00150313
...
...
@@ -1118,6 +1118,14 @@ unsigned char FleurInputSchema_xsd[] = {
0x65
,
0x6e
,
0x74
,
0x20
,
0x6d
,
0x61
,
0x78
,
0x4f
,
0x63
,
0x63
,
0x75
,
0x72
,
0x73
,
0x3d
,
0x22
,
0x31
,
0x22
,
0x20
,
0x6d
,
0x69
,
0x6e
,
0x4f
,
0x63
,
0x63
,
0x75
,
0x72
,
0x73
,
0x3d
,
0x22
,
0x30
,
0x22
,
0x20
,
0x6e
,
0x61
,
0x6d
,
0x65
,
0x3d
,
0x22
,
0x78
,
0x63
,
0x46
,
0x75
,
0x6e
,
0x63
,
0x74
,
0x69
,
0x6f
,
0x6e
,
0x61
,
0x6c
,
0x22
,
0x20
,
0x74
,
0x79
,
0x70
,
0x65
,
0x3d
,
0x22
,
0x58
,
0x43
,
0x46
,
0x75
,
0x6e
,
0x63
,
0x74
,
0x69
,
0x6f
,
0x6e
,
0x61
,
0x6c
,
0x54
,
0x79
,
0x70
,
0x65
,
0x22
,
0x2f
,
0x3e
,
0x0a
,
0x20
,
0x20
,
0x20
,
0x20
,
0x20
,
0x20
,
0x20
,
0x20
,
0x20
,
0x3c
,
0x78
,
0x73
,
0x64
,
0x3a
,
0x65
,
0x6c
,
0x65
,
0x6d
,
0x65
,
0x6e
,
0x74
,
0x20
,
0x6d
,
0x61
,
0x78
,
0x4f
,
0x63
,
0x63
,
0x75
,
0x72
,
0x73
,
0x3d
,
0x22
,
0x31
,
0x22
,
0x20
,
0x6d
,
0x69
,
0x6e
,
0x4f
,
0x63
,
0x63
,
0x75
,
0x72
,
0x73
,
0x3d
,
0x22
,
0x30
,
0x22
,
0x20
,
0x6e
,
0x61
,
0x6d
,
0x65
,
0x3d
,
0x22
,
0x66
,
0x6f
,
0x72
,
0x63
,
0x65
,
0x22
,
0x20
,
0x74
,
0x79
,
0x70
,
0x65
,
0x3d
,
0x22
,
0x46
,
0x6f
,
0x72
,
0x63
,
0x65
,
0x54
,
0x79
,
0x70
,
0x65
,
0x22
,
0x2f
,
0x3e
,
0x0a
,
0x20
,
0x20
,
0x20
,
0x20
,
0x20
,
0x20
,
0x20
,
0x20
,
...
...
@@ -2946,4 +2954,4 @@ unsigned char FleurInputSchema_xsd[] = {
0x0a
,
0x3c
,
0x2f
,
0x78
,
0x73
,
0x64
,
0x3a
,
0x73
,
0x63
,
0x68
,
0x65
,
0x6d
,
0x61
,
0x3e
,
0x0a
};
unsigned
int
FleurInputSchema_xsd_len
=
35
343
;
unsigned
int
FleurInputSchema_xsd_len
=
35
439
;
main/fleur_init.F90
View file @
00150313
...
...
@@ -289,7 +289,15 @@
&
hybrid
%
select2
(
4
,
atoms
%
ntype
),
hybrid
%
lcutm2
(
atoms
%
ntype
),
hybrid
%
lcutwf
(
atoms
%
ntype
)
)
ALLOCATE
(
hybrid
%
ddist
(
DIMENSION
%
jspd
)
)
hybrid
%
ddist
=
1.
!
! Explicit atom-dependent xc functional
ALLOCATE
(
atoms
%
namex
(
atoms
%
ntype
))
ALLOCATE
(
atoms
%
relcor
(
atoms
%
ntype
))
ALLOCATE
(
atoms
%
icorr
(
atoms
%
ntype
))
ALLOCATE
(
atoms
%
igrd
(
atoms
%
ntype
))
ALLOCATE
(
atoms
%
krla
(
atoms
%
ntype
))
atoms
%
namex
=
''
atoms
%
icorr
=
-99
atoms
%
numStatesProvided
(:)
=
0
...
...
mpi/mpi_bc_all.F90
View file @
00150313
...
...
@@ -267,6 +267,11 @@ CONTAINS
CALL
MPI_BCAST
(
hybrid
%
lcutm2
,
atoms
%
ntype
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
!--- HF>
CALL
MPI_BCAST
(
atoms
%
relcor
,
atoms
%
ntype
,
MPI_LOGICAL
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
atoms
%
icorr
,
atoms
%
ntype
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
atoms
%
igrd
,
atoms
%
ntype
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
CALL
MPI_BCAST
(
atoms
%
krla
,
atoms
%
ntype
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
IF
(
input
%
l_inpXML
)
THEN
n
=
dimension
%
nstd
*
atoms
%
ntype
CALL
MPI_BCAST
(
atoms
%
numStatesProvided
,
atoms
%
ntype
,
MPI_INTEGER
,
0
,
mpi
%
mpi_comm
,
ierr
)
...
...
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