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fleur
fleur
Commits
dc8b472e
Commit
dc8b472e
authored
Jan 14, 2019
by
Andrea Hanke
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Implementation of the EELS double differential cross section integration.
parent
f72baf97
Changes
7
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7 changed files
with
8097 additions
and
796 deletions
+8097
-796
eels/corespec.f90
eels/corespec.f90
+5
-0
eels/corespec_eval.f90
eels/corespec_eval.f90
+7228
-35
eels/corespec_io.f90
eels/corespec_io.f90
+50
-0
io/r_inpXML.F90
io/r_inpXML.F90
+5
-0
io/xml/FleurInputSchema.xsd
io/xml/FleurInputSchema.xsd
+5
-0
io/xml/inputSchema.h.backup
io/xml/inputSchema.h.backup
+799
-761
types/types_setup.F90
types/types_setup.F90
+5
-0
No files found.
eels/corespec.f90
View file @
dc8b472e
...
...
@@ -61,6 +61,11 @@ module m_corespec
real
,
allocatable
::
eloss
(:,:)
! efermi-eedge+egrid
integer
::
nen
! minimum index for which egrid >=0
integer
::
nqv
! no. of q vectors
integer
::
nqphi
! no. of angle-sectors for integral over q vectors
integer
::
nqr
! no. of radial-sectors for integral over q vectors
real
::
alpha_ex
! maximal angle of incoming electrons
real
::
beta_ex
! maximal (measured) angle of outcoming electrons
real
::
I0
! incoming intensity
real
::
qv0
! |q| of incoming electrons
real
,
allocatable
::
qv1
(:,:,:)
! |q| of outgoing electrons
real
,
allocatable
::
qv
(:,:,:,:)
! delta q vectors
...
...
eels/corespec_eval.f90
View file @
dc8b472e
This diff is collapsed.
Click to expand it.
eels/corespec_io.f90
View file @
dc8b472e
...
...
@@ -47,6 +47,12 @@ MODULE m_corespec_io
csi
%
emx
=
20.d0
csi
%
ein
=
0.1d0
csi
%
nqphi
=
12
csi
%
nqr
=
20
csi
%
alpha_ex
=
0.1
csi
%
beta_ex
=
0.08
csi
%
I0
=
10
! reading of input parameters from 'corespec_inp' file
call
iounit
(
ui
)
...
...
@@ -76,6 +82,48 @@ MODULE m_corespec_io
! unit conversion if necessary
! if csi%verb = 1, detailed information is written to stdout
! csv%nqphi
if
(
csi
%
nqphi
.lt.
0
)
then
write
(
*
,
csmsgs
)
trim
(
smeno
),
"found csi%nqphi < 0 !"
//
csmsgerr
;
stop
endif
csv
%
nqphi
=
csi
%
nqphi
if
(
csi
%
verb
.eq.
1
)
write
(
*
,
csmsgsis
)
trim
(
smeno
),&
&
"Mesh number of angles: "
,
"csi%nqphi = "
,
csv
%
nqphi
,
"will be used"
! csi%nqr
if
(
csi
%
nqr
.lt.
0
)
then
write
(
*
,
csmsgs
)
trim
(
smeno
),
"found csi%nqr < 0 !"
//
csmsgerr
;
stop
endif
csv
%
nqr
=
csi
%
nqr
if
(
csi
%
verb
.eq.
1
)
write
(
*
,
csmsgsis
)
trim
(
smeno
),&
&
"Mesh number of radii: "
,
"csi%nqr = "
,
csv
%
nqr
,
"will be used"
! csi%alpha_ex
if
(
csi
%
alpha_ex
.lt.
0
)
then
write
(
*
,
csmsgs
)
trim
(
smeno
),
"found csi%alpha_ex < 0 !"
//
csmsgerr
;
stop
endif
csv
%
alpha_ex
=
csi
%
alpha_ex
if
(
csi
%
verb
.eq.
1
)
write
(
*
,
csmsgsfs
)
trim
(
smeno
),&
&
"Experimental convergence angle of incoming e-: "
,
"csi%alpha_ex = "
,
csv
%
alpha_ex
,
"will be used"
! csi%beta_ex
if
(
csi
%
beta_ex
.lt.
0
)
then
write
(
*
,
csmsgs
)
trim
(
smeno
),
"found csi%beta_ex < 0 !"
//
csmsgerr
;
stop
endif
csv
%
beta_ex
=
csi
%
beta_ex
if
(
csi
%
verb
.eq.
1
)
write
(
*
,
csmsgsfs
)
trim
(
smeno
),&
&
"Experimental convergence angle of outgoing e-: "
,
"csi%beta_ex = "
,
csv
%
beta_ex
,
"will be used"
! csi%I0
if
(
csi
%
I0
.le.
0
)
then
write
(
*
,
csmsgs
)
trim
(
smeno
),
"found csi%I0 <= 0 !"
//
csmsgerr
;
stop
endif
csv
%
I0
=
csi
%
I0
if
(
csi
%
verb
.eq.
1
)
write
(
*
,
csmsgsfs
)
trim
(
smeno
),&
&
"Intensity of incoming electrons: "
,
"csi%I0 = "
,
csv
%
I0
,
"will be used"
! csi%atomType
if
(
csi
%
atomType
.le.
0
)
then
write
(
*
,
csmsgs
)
trim
(
smeno
),
"found csi%atomType <= 0 !"
//
csmsgerr
;
stop
...
...
@@ -233,4 +281,6 @@ MODULE m_corespec_io
!
!===============================================================================
end
module
m_corespec_io
io/r_inpXML.F90
View file @
dc8b472e
...
...
@@ -1952,6 +1952,11 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu
coreSpecInput
%
emx
=
evaluateFirstOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@eMax'
))
tempInt
=
evaluateFirstIntOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@numPoints'
))
coreSpecInput
%
ein
=
(
coreSpecInput
%
emx
-
coreSpecInput
%
emn
)
/
(
tempInt
-
1.0
)
coreSpecInput
%
nqphi
=
evaluateFirstIntOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@nqphi'
))
coreSpecInput
%
nqr
=
evaluateFirstIntOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@nqr'
))
coreSpecInput
%
alpha_ex
=
evaluateFirstOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@alpha_Ex'
))
coreSpecInput
%
beta_ex
=
evaluateFirstOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@beta_Ex'
))
coreSpecInput
%
I0
=
evaluateFirstOnly
(
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathA
))//
'/@I_initial'
))
xPathB
=
TRIM
(
ADJUSTL
(
xPathA
))//
'/edgeIndices'
xPathB
=
TRIM
(
ADJUSTL
(
xPathB
))//
'/text()'
valueString
=
xmlGetAttributeValue
(
TRIM
(
ADJUSTL
(
xPathB
)))
...
...
io/xml/FleurInputSchema.xsd
View file @
dc8b472e
...
...
@@ -703,6 +703,11 @@
<xsd:attribute
name=
"eMax"
type=
"xsd:double"
use=
"required"
/>
<xsd:attribute
name=
"numPoints"
type=
"xsd:positiveInteger"
use=
"required"
/>
<xsd:attribute
default=
"F"
name=
"verbose"
type=
"FleurBool"
use=
"optional"
/>
<xsd:attribute
default=
"10"
name=
"nqphi"
type=
"xsd:positiveInteger"
use=
"optional"
/>
<xsd:attribute
default=
"10"
name=
"nqr"
type=
"xsd:positiveInteger"
use=
"optional"
/>
<xsd:attribute
default=
"0.024"
name=
"alpha_Ex"
type=
"xsd:double"
use=
"optional"
/>
<xsd:attribute
default=
"0.05"
name=
"beta_Ex"
type=
"xsd:double"
use=
"optional"
/>
<xsd:attribute
default=
"155"
name=
"I_initial"
type=
"xsd:double"
use=
"optional"
/>
</xsd:complexType>
<xsd:complexType
name=
"MagneticCircularDichroismType"
>
...
...
io/xml/inputSchema.h.backup
View file @
dc8b472e
This diff is collapsed.
Click to expand it.
types/types_setup.F90
View file @
dc8b472e
...
...
@@ -545,6 +545,11 @@ MODULE m_types_setup
real
::
emn
! energy spectrum lower bound
real
::
emx
! energy spectrum upper bound
real
::
ein
! energy spectrum increment
integer
::
nqphi
! no. of angle-sectors for integral over q vectors
integer
::
nqr
! no. of radial-sectors for integral over q vectors
real
::
alpha_ex
! maximal angle of incoming electrons
real
::
beta_ex
! maximal (measured) angle of outcoming electrons
real
::
I0
! incoming intensity
END
TYPE
t_coreSpecInput
...
...
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