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Scientific Software
CrysFML
Commits
2be22c2f
Commit
2be22c2f
authored
May 06, 2020
by
juan rodriguez-carvajal
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Continuing testing and making some modifications in few files.
parent
4a9118ec
Pipeline
#7314
failed with stages
in 7 minutes and 1 second
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5 changed files
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126 additions
and
148 deletions
+126
-148
Src08/CFML_gSpaceGroups.f90
Src08/CFML_gSpaceGroups.f90
+2
-1
Src08/CFML_gSpaceGroups/CheckGener.f90
Src08/CFML_gSpaceGroups/CheckGener.f90
+0
-1
Src08/CFML_gSpaceGroups/Get_GenerStr.f90
Src08/CFML_gSpaceGroups/Get_GenerStr.f90
+6
-1
Src08/CFML_gSpaceGroups/Get_SubGrp.f90
Src08/CFML_gSpaceGroups/Get_SubGrp.f90
+114
-143
Src08/CFML_gSpaceGroups/Spg_Const_Str.f90
Src08/CFML_gSpaceGroups/Spg_Const_Str.f90
+4
-2
No files found.
Src08/CFML_gSpaceGroups.f90
View file @
2be22c2f
...
...
@@ -565,13 +565,14 @@ Module CFML_gSpaceGroups
real
(
kind
=
cp
),
dimension
(:,:),
intent
(
out
)
::
atr
End
Subroutine
Get_Stabilizer
Module
Subroutine
Get_SubGroups
(
SpG
,
SubG
,
nsg
,
indexg
,
point
)
Module
Subroutine
Get_SubGroups
(
SpG
,
SubG
,
nsg
,
indexg
,
point
,
printd
)
!---- Arguments ----!
type
(
Spg_Type
),
intent
(
in
)
::
SpG
type
(
Spg_Type
),
dimension
(:),
intent
(
out
)
::
SubG
integer
,
intent
(
out
)
::
nsg
integer
,
optional
,
intent
(
in
)
::
indexg
logical
,
dimension
(:,:),
optional
,
intent
(
out
)
::
point
logical
,
optional
,
intent
(
in
)
::
printd
End
Subroutine
Get_SubGroups
Module
Subroutine
Get_SubGroups_full
(
SpG
,
SubG
,
nsg
,
indexg
,
point
,
printd
)
...
...
Src08/CFML_gSpaceGroups/CheckGener.f90
View file @
2be22c2f
...
...
@@ -32,7 +32,6 @@ SubModule (CFML_gSpaceGroups) SPG_017
do
i
=
1
,
ngen_in
if
(
len_trim
(
gen_in
(
i
))
==
0
)
cycle
if
(
.not.
init
)
then
d
=
Get_Dimension_SymmOp
(
gen_in
(
i
))
allocate
(
Mat
(
d
,
d
))
...
...
Src08/CFML_gSpaceGroups/Get_GenerStr.f90
View file @
2be22c2f
...
...
@@ -20,7 +20,7 @@ SubModule (CFML_gSpaceGroups) SPG_016
!--- Local variables ---!
character
(
len
=
:),
allocatable
::
symbol
,
ListGen
integer
,
dimension
(
20
)
::
Pos
integer
::
i
,
j
,
k
,
np
integer
::
i
,
j
,
k
,
np
,
lg
logical
::
timerev_provided
!> Init
...
...
@@ -58,7 +58,12 @@ SubModule (CFML_gSpaceGroups) SPG_016
j
=
1
do
i
=
1
,
np
k
=
pos
(
i
)
!gen(i)=adjustl(ListGen(j:k-1))
gen
(
i
)
=
ListGen
(
j
:
k
-1
)
!lg=len_trim(gen(i))
!if(gen(i)(lg:lg) /= "1") then
! gen(i)=trim(gen(i))//",1"
!end if
j
=
k
+
1
end
do
if
(
ngen
>
np
)
then
...
...
Src08/CFML_gSpaceGroups/Get_SubGrp.f90
View file @
2be22c2f
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Src08/CFML_gSpaceGroups/Spg_Const_Str.f90
View file @
2be22c2f
...
...
@@ -28,8 +28,10 @@ SubModule (CFML_gSpaceGroups) SPG_ConstructorString
call
Clear_Error
()
call
Init_SpaceGroup
(
Spg
)
allocate
(
gen1
(
maxnum_op
))
call
Get_Generators
(
ListGen
,
d
,
gen1
,
ngen1
)
call
Check_Gener
(
gen1
,
gen
)
!call Get_Generators(ListGen, d, gen1, ngen1)
!call Check_Gener(gen1, gen)
call
Get_Generators
(
ListGen
,
d
,
gen
,
ngen
)
if
(
Err_CFML
%
Ierr
/
=
0
)
return
ngen
=
size
(
gen
)
...
...
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