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Scientific Software
CrysFML
Commits
fc35f9d7
Commit
fc35f9d7
authored
May 12, 2022
by
juan rodriguez-carvajal
Browse files
Few changes in magnetic structure factors.
parent
c619a4da
Pipeline
#13684
passed with stages
in 6 minutes and 45 seconds
Changes
2
Pipelines
1
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Program_Examples/StructureFactors/mfe_msfac.cfl
View file @
fc35f9d7
...
...
@@ -3,14 +3,14 @@ Title NiFePO5
Cell 7.1882 6.3924 7.4847 90.000 90.000 90.000
! Space Group
SHUB Pnm'a'
! x y z B occ Spin Charge
!
x y z B occ Spin Charge
Atom Ni MNI2 0.0000 0.0000 0.0000 0.74 0.5 2.0 2.0 Moment: 0.00 0.0 2.3
Atom Fe MFE3 0.1443 0.2500 0.7074 0.63 0.5 5.0 3.0 Moment: 0.00 0.0 4.3
Atom P P 0.3718 0.2500 0.1424 0.79 0.5 0.0 5.0
Atom O1 O 0.3988 0.2500 0.64585 0.71 0.5 0.0 -2.0
Atom O2 O 0.19415 0.2500 0.0253 0.70 0.5 0.0 -2.0
Atom O3 O 0.0437 0.2500 0.4728 0.83 0.5 0.0 -2.0
Atom O4 O 0.3678 0.0566 0.2633 0.77 1.0 0.0 -2.0
Atom P P
0.3718 0.2500 0.1424 0.79 0.5 0.0 5.0
Atom O1 O
0.3988 0.2500 0.64585 0.71 0.5 0.0 -2.0
Atom O2 O
0.19415 0.2500 0.0253 0.70 0.5 0.0 -2.0
Atom O3 O
0.0437 0.2500 0.4728 0.83 0.5 0.0 -2.0
Atom O4 O
0.3678 0.0566 0.2633 0.77 1.0 0.0 -2.0
!! UVWX u v w x (four real values defining the resolution of the instrument TCH Pseudo-Voigt)
...
...
Src/CFML_Structure_Factors.f90
View file @
fc35f9d7
...
...
@@ -682,7 +682,7 @@
real
(
kind
=
cp
),
dimension
(
6
)
::
betas
Real
(
Kind
=
Cp
),
Dimension
(
3
,
3
)
::
sm
,
SMcos
,
SMsin
complex
(
kind
=
cp
),
dimension
(
3
)
::
Mc
logical
::
mag
,
nuc
,
mag_only
logical
::
mag
,
nuc
,
mag_only
,
magAtm
character
(
len
=
1
)
::
tw
real
(
kind
=
cp
)
::
ffr
,
ffi
,
ffx
,
cosr
,
sinr
,
scosr
,
ssinr
,
temp
,
snexi
!,x1, yy, z
real
(
kind
=
cp
)
::
x
,
arg
,
arg2
,
exparg
,
ssnn
...
...
@@ -717,6 +717,8 @@
!---------------------------
xi
=
Atm
%
atom
(
i
)
%
x
betas
=
Atm
%
atom
(
i
)
%
U
magAtm
=
.false.
if
(
Atm
%
atom
(
i
)
%
ind
(
2
)
>
0
)
magAtm
=
.true.
!Modify the first atom position according to the interpretation of domains with translations
if
(
present
(
tdom
))
xi
(
1
:
3
)
=
matmul
(
real
(
mdom
),
xi
(
1
:
3
))
+
tdom
(
1
:
3
)
temp
=
EXP
(
-
Atm
%
atom
(
i
)
%
Biso
*
ssnn
)
!exp{-Bi (sintheta/Lambda)^2}
...
...
@@ -729,8 +731,8 @@
ffi
=
0.0
end
if
ffx
=
0.0
IF
(
mag
)
Then
snexi
=
0.0
IF
(
mag
.and.
magAtm
)
Then
ni
=
Atm
%
atom
(
i
)
%
ind
(
2
)
ffx
=
Scf
%
Mcoef
(
ni
)
%
SctM
(
7
)
DO
ii
=
1
,
5
,
2
...
...
@@ -763,7 +765,7 @@
IF
(
Grp
%
centred
/
=
2
)
then
ssinr
=
ssinr
+
sinr
!FRS= SIG fr(j,s)sin{2pi(hT Rs rj+ts)}*Ta(s)
END
IF
IF
(
mag
)
Then
IF
(
mag
.and.
magAtm
)
Then
SMcos
(:,:)
=
SMcos
(:,:)
+
cosr
*
Grp
%
MSymop
(
ir
)
%
Rot
(:,:)
SMsin
(:,:)
=
SMsin
(:,:)
+
sinr
*
Grp
%
MSymop
(
ir
)
%
Rot
(:,:)
END
IF
...
...
@@ -787,7 +789,7 @@
END
IF
end
if
!Magnetic structure factor components
IF
(
mag
)
Then
IF
(
mag
.and.
magAtm
)
Then
ar
=
matmul
(
SMcos
,
Atm
%
atom
(
i
)
%
M_xyz
(:)/
side
)
*
side
!The introduction of Cell%cell
br
=
matmul
(
SMsin
,
Atm
%
atom
(
i
)
%
M_xyz
(:)/
side
)
*
side
!of using non conventional settings for
aa
(:)
=
aa
(:)
+
snexi
*
ar
(:)
...
...
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