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fleur
fleur
Commits
cce533f4
Commit
cce533f4
authored
Jul 10, 2017
by
Gregor Michalicek
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Replaced several magic numbers for Hartree to eV conversion by the constant from global/constants.f
parent
d87e7cd9
Changes
8
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8 changed files
with
30 additions
and
31 deletions
+30
-31
cdn/vacden.F90
cdn/vacden.F90
+2
-2
fermi/fergwt.f90
fermi/fergwt.f90
+2
-2
init/efield.f90
init/efield.f90
+7
-9
io/r_inpXML.F90
io/r_inpXML.F90
+2
-3
ldau/umtx.f90
ldau/umtx.f90
+7
-7
ldau/v_mmp.F90
ldau/v_mmp.F90
+7
-6
optional/atom2.f90
optional/atom2.f90
+1
-1
vgen/vdW.F90
vgen/vdW.F90
+2
-1
No files found.
cdn/vacden.F90
View file @
cce533f4
...
...
@@ -43,7 +43,7 @@ CONTAINS
! off-diagonal elements n_21
!***********************************************************************
!
USE
m_constants
,
ONLY
:
tpi_const
USE
m_constants
USE
m_grdchlh
USE
m_qsf
USE
m_cylbes
...
...
@@ -70,7 +70,7 @@ CONTAINS
INTEGER
,
INTENT
(
IN
)
::
ne
INTEGER
,
INTENT
(
IN
)
::
ikpt
INTEGER
,
PARAMETER
::
n2max
=
13
REAL
,
PARAMETER
::
emax
=
2.0
/
27.2
REAL
,
PARAMETER
::
emax
=
2.0
/
hartree_to_ev_const
! .. Array Arguments ..
REAL
,
INTENT
(
IN
)
::
bkpt
(
3
)
REAL
,
INTENT
(
IN
)
::
evac
(
2
,
DIMENSION
%
jspd
)
...
...
fermi/fergwt.f90
View file @
cce533f4
...
...
@@ -8,7 +8,7 @@ MODULE m_fergwt
CONTAINS
SUBROUTINE
fergwt
(
kpts
,
input
,
mpi
,
ne
,
eig
,
results
)
USE
m_constants
,
ONLY
:
pi_const
USE
m_constants
USE
m_types
IMPLICIT
NONE
...
...
@@ -90,7 +90,7 @@ CONTAINS
IF
(
mpi
%
irank
==
0
)
WRITE
(
6
,
FMT
=
8000
)
eps
8000
FORMAT
(
10x
,
'warning: eps has been increased to'
,
e12.5
)
ENDDO
conv_loop
workf
=
-
27.2116
*
results
%
ef
workf
=
-
hartree_to_ev_const
*
results
%
ef
IF
(
mpi
%
irank
==
0
)
THEN
WRITE
(
16
,
FMT
=
8010
)
results
%
ef
,
workf
,
s
WRITE
(
6
,
FMT
=
8010
)
results
%
ef
,
workf
,
s
...
...
init/efield.f90
View file @
cce533f4
MODULE
m_efield
use
m_juDFT
USE
m_juDFT
USE
m_constants
IMPLICIT
NONE
PRIVATE
PUBLIC
::
efield
...
...
@@ -256,9 +257,6 @@
INTEGER
,
INTENT
(
IN
)
::
k1d
,
k2d
,
nvac
REAL
,
INTENT
(
IN
)
::
area
! htr -> electron Volt
REAL
,
PARAMETER
::
htr_eV
=
27.21138386
! eV
REAL
::
zsigma
,
sig_b
(
2
),
tmp
INTEGER
,
PARAMETER
::
iou
=
33
INTEGER
::
ios
...
...
@@ -307,8 +305,8 @@
CLOSE
(
iou
)
IF
(
eV
)
THEN
E
%
sig_b
(:)
=
E
%
sig_b
/
h
tr_eV
E
%
sigEF
(:,:,:)
=
E
%
sigEF
/
h
tr_eV
E
%
sig_b
(:)
=
E
%
sig_b
/
h
artree_to_ev_const
E
%
sigEF
(:,:,:)
=
E
%
sigEF
/
h
artree_to_ev_const
END
IF
! Save average sigEF potential in sig_b and remove it from
! sigEF to avoid double counting; i.e. make g_|| = 0 of sigEF == 0.
...
...
@@ -706,10 +704,10 @@
IF
(
ALLOCATED
(
E
%
sigEF
))&
&
WRITE
(
unit
,
'(3x,a)'
)
'Average potential:'
WRITE
(
unit
,
'(3x,a,f12.5,a, f12.5,a)'
)
'on sheet 1: '
,&
&
E
%
sig_b
(
1
),
' htr = '
,
E
%
sig_b
(
1
)
*
htr_eV
,
' V'
&
E
%
sig_b
(
1
),
' htr = '
,
E
%
sig_b
(
1
)
*
hartree_to_ev_const
,
' V'
IF
(
nvac
>
1
)
THEN
WRITE
(
unit
,
'(3x,a,f12.5,a, f12.5,a)'
)
'on sheet 2: '
,&
&
E
%
sig_b
(
2
),
' htr = '
,
E
%
sig_b
(
2
)
*
htr_eV
,
' V'
&
E
%
sig_b
(
2
),
' htr = '
,
E
%
sig_b
(
2
)
*
hartree_to_ev_const
,
' V'
WRITE
(
unit
,
'(3x,a,f14.5,a)'
)&
&
'Average field (plate to plate):'
,&
...
...
@@ -781,7 +779,7 @@
&
E
%
sigEF
(
i
,
j
,
ivac
)&
&
+
E
%
sig_b
(
ivac
),&
&
(
E
%
sigEF
(
i
,
j
,
ivac
)&
&
+
E
%
sig_b
(
ivac
))
*
h
tr_eV
&
+
E
%
sig_b
(
ivac
))
*
h
artree_to_ev_const
ELSE
! Neumann
WRITE
(
748
,
'(4f12.5,2g16.5)'
)&
&
pt_abs
(
1
:
2
),
pt_rel
(
1
:
2
),&
...
...
io/r_inpXML.F90
View file @
cce533f4
...
...
@@ -160,7 +160,6 @@ SUBROUTINE r_inpXML(&
REAL
::
weightScale
,
eParamUp
,
eParamDown
LOGICAL
::
l_amf
REAL
,
PARAMETER
::
boltzmannConst
=
3.1668114e-6
! value is given in Hartree/Kelvin
REAL
,
PARAMETER
::
htr_eV
=
27.21138386
! eV
...
...
@@ -699,8 +698,8 @@ SUBROUTINE r_inpXML(&
! ALLOCATE(input%efield%sigEF(3*k1d, 3*k2d, nvac))
! input%efield%sigEF = 0.0
IF
(
l_eV
)
THEN
input
%
efield
%
sig_b
(:)
=
input
%
efield
%
sig_b
/
h
tr_eV
! input%efield%sigEF(:,:,:) = input%efield%sigEF/h
tr_eV
input
%
efield
%
sig_b
(:)
=
input
%
efield
%
sig_b
/
h
artree_to_ev_const
! input%efield%sigEF(:,:,:) = input%efield%sigEF/h
artree_to_ev_const
END
IF
END
IF
...
...
ldau/umtx.f90
View file @
cce533f4
...
...
@@ -8,7 +8,7 @@ CONTAINS
lmaxb
,
ntype
,
n_u
,
lda_u
,
f0
,
f2
,
f4
,
f6
,&
u
)
USE
m_constants
,
ONLY
:
pi_const
USE
m_constants
USE
m_sgaunt
IMPLICIT
NONE
...
...
@@ -34,11 +34,11 @@ CONTAINS
IF
(
lda_u
(
itype
)
.GE.
0
)
THEN
n
=
n
+
1
l_l
(
n
)
=
lda_u
(
itype
)
fk
(
1
,
n
)
=
f0
(
n
)
/
27.21
fk
(
2
,
n
)
=
f2
(
n
)
/
27.21
fk
(
3
,
n
)
=
f4
(
n
)
/
27.21
fk
(
1
,
n
)
=
f0
(
n
)
/
hartree_to_ev_const
fk
(
2
,
n
)
=
f2
(
n
)
/
hartree_to_ev_const
fk
(
3
,
n
)
=
f4
(
n
)
/
hartree_to_ev_const
IF
(
l_l
(
n
)
.EQ.
3
)
THEN
fk
(
4
,
n
)
=
f6
(
n
)
/
27.21
fk
(
4
,
n
)
=
f6
(
n
)
/
hartree_to_ev_const
ELSEIF
(
l_l
(
n
)
.GT.
3
)
THEN
CALL
juDFT_error
(
"LDA+U for p, d or f-states!"
,
calledby
=
"umtx"
)
ENDIF
...
...
@@ -110,8 +110,8 @@ CONTAINS
! WRITE (6,*) 'J-matr:'
! IF (l.eq.2) WRITE (6,111) ((u(i,j,j,i,n),i=-l,l),j=-l,l)
! IF (l.eq.3) WRITE (6,211) ((u(i,j,j,i,n),i=-l,l),j=-l,l)
! PRINT*,'U-av:',avu*
27.21
! PRINT*,'J-av:',avj*
27.21
! PRINT*,'U-av:',avu*
hartree_to_ev_const
! PRINT*,'J-av:',avj*
hartree_to_ev_const
111
FORMAT
(
5f8.4
)
211
FORMAT
(
7f8.4
)
112
FORMAT
(
10e20.10
)
...
...
ldau/v_mmp.F90
View file @
cce533f4
...
...
@@ -20,6 +20,7 @@ CONTAINS
SUBROUTINE
v_mmp
(
sym
,
atoms
,
jspins
,
lmaxb
,
ns_mmp
,
u
,
f0
,
f2
,
vs_mmp
,
results
)
USE
m_types
USE
m_constants
IMPLICIT
NONE
TYPE
(
t_sym
),
INTENT
(
IN
)
::
sym
TYPE
(
t_results
),
INTENT
(
INOUT
)
::
results
...
...
@@ -50,15 +51,15 @@ CONTAINS
l
=
atoms
%
lda_u
(
itype
)
%
l
IF
(
l
.GE.
0
)
THEN
n
=
n
+
1
u_htr
=
atoms
%
lda_u
(
itype
)
%
u
/
27.21
j_htr
=
atoms
%
lda_u
(
itype
)
%
j
/
27.21
u_htr
=
f0
(
n
)/
27.21
u_htr
=
atoms
%
lda_u
(
itype
)
%
u
/
hartree_to_ev_const
j_htr
=
atoms
%
lda_u
(
itype
)
%
j
/
hartree_to_ev_const
u_htr
=
f0
(
n
)/
hartree_to_ev_const
IF
(
l
.EQ.
1
)
THEN
j_htr
=
f2
(
n
)/(
5
*
27.21
)
j_htr
=
f2
(
n
)/(
5
*
hartree_to_ev_const
)
ELSEIF
(
l
.EQ.
2
)
THEN
j_htr
=
1.625
*
f2
(
n
)/(
14
*
27.21
)
j_htr
=
1.625
*
f2
(
n
)/(
14
*
hartree_to_ev_const
)
ELSEIF
(
l
.EQ.
3
)
THEN
j_htr
=
(
286.
+195
*
451
/
675+250
*
1001
/
2025
)
*
f2
(
n
)/(
6435
*
27.21
)
j_htr
=
(
286.
+195
*
451
/
675+250
*
1001
/
2025
)
*
f2
(
n
)/(
6435
*
hartree_to_ev_const
)
ENDIF
!
! calculate spin-density 'rho_sig' and total density 'rho_tot'
...
...
optional/atom2.f90
View file @
cce533f4
...
...
@@ -175,7 +175,7 @@
&
f
(
kk
/
2
))
ENDDO
! write(*,*) (
27.21
*2*f(kk),kk=0,l)
! write(*,*) (
hartree_to_ev_const
*2*f(kk),kk=0,l)
ENDIF
!-ldau
eig
(
k
,
ispin
)
=
e
...
...
vgen/vdW.F90
View file @
cce533f4
#define POTENTIAL
MODULE
param
USE
m_constants
IMPLICIT
NONE
!
REAL
,
PARAMETER
::
au2A
=
0.529177249
REAL
,
PARAMETER
::
Ha2eV
=
27.211396132
REAL
,
PARAMETER
::
Ha2eV
=
hartree_to_ev_const
REAL
,
PARAMETER
::
pi
=
3.14159265358979323846
!
INTEGER
,
PARAMETER
::
jnlout
=
6
...
...
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