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fleur
fleur
Commits
b0a2ce51
Commit
b0a2ce51
authored
Jan 23, 2019
by
Uliana Alekseeva
Browse files
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The mpi variable added in the cdntot subroutine
parent
e9f9a1ea
Changes
9
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9 changed files
with
17 additions
and
14 deletions
+17
-14
cdn/cdntot.f90
cdn/cdntot.f90
+2
-1
global/qfix.f90
global/qfix.f90
+4
-3
main/cdngen.F90
main/cdngen.F90
+2
-2
main/fleur.F90
main/fleur.F90
+1
-1
main/mix.F90
main/mix.F90
+2
-2
main/optional.F90
main/optional.F90
+1
-1
optional/pldngen.f90
optional/pldngen.f90
+3
-2
optional/stden.f90
optional/stden.f90
+1
-1
rdmft/rdmft.F90
rdmft/rdmft.F90
+1
-1
No files found.
cdn/cdntot.f90
View file @
b0a2ce51
...
...
@@ -4,7 +4,7 @@ MODULE m_cdntot
! vacuum, and mt regions c.l.fu
! ********************************************************
CONTAINS
SUBROUTINE
cdntot
(
stars
,
atoms
,
sym
,
vacuum
,
input
,
cell
,
oneD
,&
SUBROUTINE
cdntot
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
input
,
cell
,
oneD
,&
den
,
l_printData
,
qtot
,
qistot
)
USE
m_intgr
,
ONLY
:
intgr3
...
...
@@ -18,6 +18,7 @@ CONTAINS
IMPLICIT
NONE
! .. Scalar Arguments ..
TYPE
(
t_mpi
),
INTENT
(
IN
)
::
mpi
TYPE
(
t_stars
),
INTENT
(
IN
)
::
stars
TYPE
(
t_atoms
),
INTENT
(
IN
)
::
atoms
TYPE
(
t_sym
),
INTENT
(
IN
)
::
sym
...
...
global/qfix.f90
View file @
b0a2ce51
...
...
@@ -11,7 +11,7 @@ MODULE m_qfix
! qfix file no longer supported!
CONTAINS
SUBROUTINE
qfix
(
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,&
SUBROUTINE
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,&
den
,
l_noco
,
l_printData
,
force_fix
,
fix
)
USE
m_types
...
...
@@ -20,6 +20,7 @@ CONTAINS
IMPLICIT
NONE
! .. Scalar Arguments ..
TYPE
(
t_mpi
),
INTENT
(
IN
)
::
mpi
TYPE
(
t_stars
),
INTENT
(
IN
)
::
stars
TYPE
(
t_atoms
),
INTENT
(
IN
)
::
atoms
TYPE
(
t_sym
),
INTENT
(
IN
)
::
sym
...
...
@@ -51,7 +52,7 @@ CONTAINS
! qfix==0 means no qfix was given in inp.xml.
! In this case do nothing except when forced to fix!
CALL
cdntot
(
stars
,
atoms
,
sym
,
vacuum
,
input
,
cell
,
oneD
,
den
,
.TRUE.
,
qtot
,
qis
)
CALL
cdntot
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
input
,
cell
,
oneD
,
den
,
.TRUE.
,
qtot
,
qis
)
!The total nucleii charge
zc
=
SUM
(
atoms
%
neq
(:)
*
atoms
%
zatom
(:))
...
...
@@ -92,7 +93,7 @@ CONTAINS
IF
(
ABS
(
fix
-1.0
)
<
1.E-6
)
RETURN
!no second calculation of cdntot as nothing was fixed
CALL
openXMLElementNoAttributes
(
'fixedCharges'
)
CALL
cdntot
(
stars
,
atoms
,
sym
,
vacuum
,
input
,
cell
,
oneD
,
den
,
l_printData
,
qtot
,
qis
)
CALL
cdntot
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
input
,
cell
,
oneD
,
den
,
l_printData
,
qtot
,
qis
)
CALL
closeXMLElement
(
'fixedCharges'
)
IF
(
fix
>
1.1
)
CALL
juDFT_WARN
(
"You lost too much charge"
)
...
...
main/cdngen.F90
View file @
b0a2ce51
...
...
@@ -137,7 +137,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
IF
(
vacuum
%
nstm
.EQ.
3
)
CALL
juDFT_end
(
"VACWAVE OK"
,
mpi
%
irank
)
IF
(
mpi
%
irank
.EQ.
0
)
THEN
CALL
cdntot
(
stars
,
atoms
,
sym
,
vacuum
,
input
,
cell
,
oneD
,
outDen
,
.TRUE.
,
qtot
,
dummy
)
CALL
cdntot
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
input
,
cell
,
oneD
,
outDen
,
.TRUE.
,
qtot
,
dummy
)
CALL
closeXMLElement
(
'valenceDensity'
)
END
IF
! mpi%irank = 0
...
...
@@ -158,7 +158,7 @@ SUBROUTINE cdngen(eig_id,mpi,input,banddos,sliceplot,vacuum,&
IF
(
mpi
%
irank
.EQ.
0
)
THEN
CALL
openXMLElementNoAttributes
(
'allElectronCharges'
)
CALL
qfix
(
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
outDen
,
noco
%
l_noco
,
.TRUE.
,
.true.
,
fix
)
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
outDen
,
noco
%
l_noco
,
.TRUE.
,
.true.
,
fix
)
CALL
closeXMLElement
(
'allElectronCharges'
)
IF
(
input
%
jspins
.EQ.
2
)
THEN
...
...
main/fleur.F90
View file @
b0a2ce51
...
...
@@ -148,7 +148,7 @@ CONTAINS
CALL
readDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
CDN_INPUT_DEN_const
,&
0
,
results
%
ef
,
l_qfix
,
inDen
)
CALL
timestart
(
"Qfix"
)
CALL
qfix
(
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
inDen
,
noco
%
l_noco
,
.FALSE.
,
.false.
,
fix
)
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
inDen
,
noco
%
l_noco
,
.FALSE.
,
.false.
,
fix
)
CALL
timestop
(
"Qfix"
)
CALL
writeDensity
(
stars
,
vacuum
,
atoms
,
cell
,
sphhar
,
input
,
sym
,
oneD
,
archiveType
,
CDN_INPUT_DEN_const
,&
0
,
-1.0
,
results
%
ef
,
.FALSE.
,
inDen
)
...
...
main/mix.F90
View file @
b0a2ce51
...
...
@@ -265,7 +265,7 @@ contains
if
(
input
%
jspins
==
2
)
call
resDen
%
ChargeAndMagnetisationToSpins
()
! fix the preconditioned density
call
outDen
%
addPotDen
(
resDen
,
inDen
)
call
qfix
(
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
outDen
,
noco
%
l_noco
,
.false.
,
.true.
,
fix
)
call
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
outDen
,
noco
%
l_noco
,
.false.
,
.true.
,
fix
)
call
resDen
%
subPotDen
(
outDen
,
inDen
)
call
brysh1
(
input
,
stars
,
atoms
,
sphhar
,
noco
,
vacuum
,
sym
,
oneD
,
&
intfac
,
vacfac
,
resDen
,
nmap
,
nmaph
,
mapmt
,
mapvac
,
mapvac2
,
fsm
)
...
...
@@ -297,7 +297,7 @@ contains
DEALLOCATE
(
sm
,
fsm
)
!fix charge of the new density
CALL
qfix
(
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
inDen
,
noco
%
l_noco
,
.FALSE.
,
.false.
,
fix
)
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
inDen
,
noco
%
l_noco
,
.FALSE.
,
.false.
,
fix
)
IF
(
atoms
%
n_u
.NE.
n_u_keep
)
THEN
inDen
%
mmpMat
=
n_mmpTemp
...
...
main/optional.F90
View file @
b0a2ce51
...
...
@@ -96,7 +96,7 @@ CONTAINS
IF
(
sliceplot
%
iplot
.AND.
(
mpi
%
irank
==
0
)
)
THEN
IF
(
noco
%
l_noco
)
THEN
CALL
pldngen
(
sym
,
stars
,
atoms
,
sphhar
,
vacuum
,&
CALL
pldngen
(
mpi
,
sym
,
stars
,
atoms
,
sphhar
,
vacuum
,&
cell
,
input
,
noco
,
oneD
,
sliceplot
)
ENDIF
ENDIF
...
...
optional/pldngen.f90
View file @
b0a2ce51
...
...
@@ -24,7 +24,7 @@ MODULE m_pldngen
CONTAINS
SUBROUTINE
pldngen
(
sym
,
stars
,
atoms
,
sphhar
,
vacuum
,&
SUBROUTINE
pldngen
(
mpi
,
sym
,
stars
,
atoms
,
sphhar
,
vacuum
,&
cell
,
input
,
noco
,
oneD
,
sliceplot
)
!******** ABBREVIATIONS ***********************************************
...
...
@@ -52,6 +52,7 @@ SUBROUTINE pldngen(sym,stars,atoms,sphhar,vacuum,&
IMPLICIT
NONE
TYPE
(
t_mpi
),
INTENT
(
IN
)
::
mpi
TYPE
(
t_sym
),
INTENT
(
IN
)
::
sym
TYPE
(
t_stars
),
INTENT
(
IN
)
::
stars
TYPE
(
t_vacuum
),
INTENT
(
IN
)
::
vacuum
...
...
@@ -153,7 +154,7 @@ SUBROUTINE pldngen(sym,stars,atoms,sphhar,vacuum,&
den
%
vacz
(:,:,
4
)
=
AIMAG
(
cdomvz
(:,:))
den
%
vacxy
(:,:,:,
3
)
=
cdomvxy
END
IF
CALL
qfix
(
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
den
,
noco
%
l_noco
,
.FALSE.
,
.true.
,
fix
)
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
den
,
noco
%
l_noco
,
.FALSE.
,
.true.
,
fix
)
rho
(:,
0
:,
1
:,:
input
%
jspins
)
=
den
%
mt
(:,
0
:,
1
:,:
input
%
jspins
)
qpw
(
1
:,:
input
%
jspins
)
=
den
%
pw
(
1
:,:
input
%
jspins
)
rht
(
1
:,
1
:,:
input
%
jspins
)
=
den
%
vacz
(
1
:,
1
:,:
input
%
jspins
)
...
...
optional/stden.f90
View file @
b0a2ce51
...
...
@@ -198,7 +198,7 @@ SUBROUTINE stden(mpi,sphhar,stars,atoms,sym,DIMENSION,vacuum,&
IF
(
mpi
%
irank
==
0
)
THEN
! Check the normalization of total density
CALL
qfix
(
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
den
,
.FALSE.
,
.FALSE.
,
.true.
,
fix
)
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
den
,
.FALSE.
,
.FALSE.
,
.true.
,
fix
)
z
=
SUM
(
atoms
%
neq
(:)
*
atoms
%
zatom
(:))
IF
(
ABS
(
fix
*
z
-
z
)
>
0.5
)
THEN
CALL
judft_warn
(
"Starting density not charge neutral"
,
hint
=
&
...
...
rdmft/rdmft.F90
View file @
b0a2ce51
...
...
@@ -156,7 +156,7 @@ SUBROUTINE rdmft(eig_id,mpi,input,kpts,banddos,cell,atoms,enpara,stars,vacuum,di
CALL
cdncore
(
mpi
,
dimension
,
oneD
,
input
,
vacuum
,
noco
,
sym
,&
stars
,
cell
,
sphhar
,
atoms
,
vTot
,
overallDen
,
moments
,
results
)
IF
(
mpi
%
irank
.EQ.
0
)
THEN
CALL
qfix
(
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
overallDen
,
noco
%
l_noco
,
.TRUE.
,
.true.
,
fix
)
CALL
qfix
(
mpi
,
stars
,
atoms
,
sym
,
vacuum
,
sphhar
,
input
,
cell
,
oneD
,
overallDen
,
noco
%
l_noco
,
.TRUE.
,
.true.
,
fix
)
END
IF
#ifdef CPP_MPI
CALL
mpi_bc_potden
(
mpi
,
stars
,
sphhar
,
atoms
,
input
,
vacuum
,
oneD
,
noco
,
overallDen
)
...
...
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