Skip to content
GitLab
Projects
Groups
Snippets
Help
Loading...
Help
Help
Support
Community forum
Keyboard shortcuts
?
Submit feedback
Contribute to GitLab
Sign in
Toggle navigation
fleur
Project overview
Project overview
Details
Activity
Releases
Repository
Repository
Files
Commits
Branches
Tags
Contributors
Graph
Compare
Issues
52
Issues
52
List
Boards
Labels
Service Desk
Milestones
Operations
Operations
Incidents
Packages & Registries
Packages & Registries
Container Registry
Analytics
Analytics
Repository
Value Stream
Wiki
Wiki
Members
Members
Collapse sidebar
Close sidebar
Activity
Graph
Create a new issue
Commits
Issue Boards
Open sidebar
fleur
fleur
Commits
d7189e6a
Commit
d7189e6a
authored
Sep 02, 2016
by
Daniel Wortmann
Browse files
Options
Browse Files
Download
Email Patches
Plain Diff
Bugfixes for INVS+SOC version
parent
dd608d2d
Changes
3
Hide whitespace changes
Inline
Side-by-side
Showing
3 changed files
with
30 additions
and
47 deletions
+30
-47
cdn_mt/abcof.F90
cdn_mt/abcof.F90
+21
-31
cmake/Files_and_Targets.txt
cmake/Files_and_Targets.txt
+6
-6
eigen_soc/hsohelp.F90
eigen_soc/hsohelp.F90
+3
-10
No files found.
cdn_mt/abcof.F90
View file @
d7189e6a
...
...
@@ -135,16 +135,12 @@ CONTAINS
!$ bcof_loc(:,:) = cmplx(0.0,0.0)
#if ( defined(CPP_SOC) && defined(CPP_INVERSION) )
!$ IF (invsat(natom).EQ.1) THEN
!$ ALLOCATE(acof_inv(nobd,0:
lmd
),bcof_inv(nobd,0:size(acof,2)-1))
!$ IF (
atoms%
invsat(natom).EQ.1) THEN
!$ ALLOCATE(acof_inv(nobd,0:
size(acof,2)-1
),bcof_inv(nobd,0:size(acof,2)-1))
!$ acof_inv(:,:) = cmplx(0.0,0.0)
!$ bcof_inv(:,:) = cmplx(0.0,0.0)
!$ ENDIF
#endif
!!!!
!$OMP DO
DO
k
=
1
,
nvmax
IF
(
.NOT.
noco
%
l_noco
)
THEN
...
...
@@ -236,22 +232,20 @@ CONTAINS
c_1
=
c_0
*
fj
(
l
)
c_2
=
c_0
*
dfj
(
l
)
! ----> loop over bands
!$
if (.false.) THEN
!$ if (.false.) THEN
DO
i
=
1
,
ne
acof
(
i
,
lm
,
natom
)
=
acof
(
i
,
lm
,
natom
)
+
&
&
c_1
*
work
(
i
)
acof
(
i
,
lm
,
natom
)
=
acof
(
i
,
lm
,
natom
)
+
c_1
*
work
(
i
)
ENDDO
DO
i
=
1
,
ne
bcof
(
i
,
lm
,
natom
)
=
bcof
(
i
,
lm
,
natom
)
+
&
&
c_2
*
work
(
i
)
bcof
(
i
,
lm
,
natom
)
=
bcof
(
i
,
lm
,
natom
)
+
c_2
*
work
(
i
)
ENDDO
!$
endif
!$
DO i = 1,ne
!$
acof_loc(i,lm) = acof_loc(i,lm) + c_1 * work(i)
!$
ENDDO
!$
DO i = 1,ne
!$
bcof_loc(i,lm) = bcof_loc(i,lm) + c_2 * work(i)
!$
ENDDO
!$ endif
!$ DO i = 1,ne
!$ acof_loc(i,lm) = acof_loc(i,lm) + c_1 * work(i)
!$ ENDDO
!$ DO i = 1,ne
!$ bcof_loc(i,lm) = bcof_loc(i,lm) + c_2 * work(i)
!$ ENDDO
#if ( defined(CPP_SOC) && defined(CPP_INVERSION) )
IF
(
atoms
%
invsat
(
natom
)
.EQ.
1
)
THEN
jatom
=
sym
%
invsatnr
(
natom
)
...
...
@@ -259,16 +253,12 @@ CONTAINS
inv_f
=
(
-1
)
**
(
l
-
m
)
c_1
=
conjg
(
c_1
)
*
inv_f
c_2
=
conjg
(
c_2
)
*
inv_f
!$ if (.false.) THEN
CALL
CPP_BLAS_caxpy
(
ne
,
c_1
,
work
,
1
,&
&
acof
(
1
,
lmp
,
jatom
),
1
)
CALL
CPP_BLAS_caxpy
(
ne
,
c_2
,
work
,
1
,&
&
bcof
(
1
,
lmp
,
jatom
),
1
)
!$ endif
!$ CALL CPP_BLAS_caxpy(ne,c_1,work,1,&
!$ acof_inv(1,lmp),1)
!$ CALL CPP_BLAS_caxpy(ne,c_2,work,1,&
!$ bcof_inv(1,lmp),1)
!$ if (.false.) THEN
CALL
CPP_BLAS_caxpy
(
ne
,
c_1
,
work
,
1
,
acof
(
1
,
lmp
,
jatom
),
1
)
CALL
CPP_BLAS_caxpy
(
ne
,
c_2
,
work
,
1
,
bcof
(
1
,
lmp
,
jatom
),
1
)
!$ endif
!$ CALL CPP_BLAS_caxpy(ne,c_1,work,1,acof_inv(1,lmp),1)
!$ CALL CPP_BLAS_caxpy(ne,c_2,work,1,bcof_inv(1,lmp),1)
ENDIF
#endif
ENDDO
! loop over m
...
...
@@ -283,8 +273,8 @@ CONTAINS
!$ acof(:,:,natom) = acof(:,:,natom) + acof_loc(:,:)
!$ bcof(:,:,natom) = bcof(:,:,natom) + bcof_loc(:,:)
#if ( defined(CPP_SOC) && defined(CPP_INVERSION) )
!$ IF (invsat(natom).EQ.1) THEN
!$ jatom = invsatnr(natom)
!$ IF (
atoms%
invsat(natom).EQ.1) THEN
!$ jatom =
sym%
invsatnr(natom)
!$ acof(:,:,jatom) = acof(:,:,jatom) + acof_inv(:,:)
!$ bcof(:,:,jatom) = bcof(:,:,jatom) + bcof_inv(:,:)
!$ ENDIF
...
...
@@ -292,7 +282,7 @@ CONTAINS
!$OMP END CRITICAL
!$ DEALLOCATE(acof_loc,bcof_loc)
#if ( defined(CPP_SOC) && defined(CPP_INVERSION) )
!$ DEALLOCATE(acof_inv,bcof_inv)
!$
IF (atoms%invsat(natom).EQ.1)
DEALLOCATE(acof_inv,bcof_inv)
#endif
DEALLOCATE
(
work
)
!$OMP END PARALLEL
...
...
cmake/Files_and_Targets.txt
View file @
d7189e6a
...
...
@@ -77,9 +77,9 @@ set_target_properties(fleur_SOC PROPERTIES Fortran_MODULE_DIRECTORY fleur_SOC_mo
add_executable(fleur_INVS_SOC ${fleur_SRC} ${c_filesFleur})
target_link_libraries(fleur_SOC ${HDF5_LIBS} ${LAPACK_LIBS})
target_compile_definitions(fleur_SOC PUBLIC -DCPP_SOC -DCPP_INVERSION)
set_target_properties(fleur_SOC PROPERTIES Fortran_MODULE_DIRECTORY fleur_INVS_SOC_modules COMPILE_OPTIONS -Ifleur_INVS_SOC_modules)
target_link_libraries(fleur_
INVS_
SOC ${HDF5_LIBS} ${LAPACK_LIBS})
target_compile_definitions(fleur_
INVS_
SOC PUBLIC -DCPP_SOC -DCPP_INVERSION)
set_target_properties(fleur_
INVS_
SOC PROPERTIES Fortran_MODULE_DIRECTORY fleur_INVS_SOC_modules COMPILE_OPTIONS -Ifleur_INVS_SOC_modules)
endif()
#parallel executables
...
...
@@ -120,9 +120,9 @@ ${fleur_SRC_MPI})
#fleur_INVS_SOC_MPI
add_executable(fleur_INVS_SOC_MPI ${juDFT_HDF} ${juDFT_SRC_F90} ${fleur_SRC} ${c_filesFleur}
${fleur_SRC_MPI})
target_link_libraries(fleur_SOC_MPI ${HDF5_LIBS} ${LAPACK_LIBS})
target_compile_definitions(fleur_SOC_MPI PUBLIC ${MPI_DEFINITIONS} -DCPP_SOC -DCPP_INVERSION)
set_target_properties(fleur_SOC_MPI PROPERTIES Fortran_MODULE_DIRECTORY fleur_INVS_SOC_MPI_modules COMPILE_OPTIONS -Ifleur_INVS_SOC_MPI_modules)
target_link_libraries(fleur_
INVS_
SOC_MPI ${HDF5_LIBS} ${LAPACK_LIBS})
target_compile_definitions(fleur_
INVS_
SOC_MPI PUBLIC ${MPI_DEFINITIONS} -DCPP_SOC -DCPP_INVERSION)
set_target_properties(fleur_
INVS_
SOC_MPI PROPERTIES Fortran_MODULE_DIRECTORY fleur_INVS_SOC_MPI_modules COMPILE_OPTIONS -Ifleur_INVS_SOC_MPI_modules)
endif ()
#inpgen executable
...
...
eigen_soc/hsohelp.F90
View file @
d7189e6a
...
...
@@ -86,16 +86,9 @@ CONTAINS
DO
ispin
=
1
,
input
%
jspins
#if ( defined(CPP_INVERSION) && defined(CPP_SOC) )
zso
(:,
1
:
DIMENSION
%
neigd
,
ispin
)
=
CMPLX
(
z
(:,
1
:
DIMENSION
%
neigd
,
ispin
),
0.0
)
CALL
abcof
(&
atoms_local
,
neigd
,
sym
,&
cell
,&
bkpt
,
g1
,
g2
,
g3
,
nv1
,
lapw
%
nmat
,
nsz
(
ispin
),
zso
(
1
,
1
,
ispin
),&
usdus
%
us
(
0
,
1
,
ispin
),
usdus
%
dus
(
0
,
1
,
ispin
),
usdus
%
uds
(
0
,
1
,
ispin
),&
usdus
%
duds
(
0
,
1
,
ispin
),
usdus
%
ddn
(
0
,
1
,
ispin
),&
usdus
%
ulos
(
1
,
1
,
ispin
),
usdus
%
uulon
(
1
,
1
,
ispin
),
usdus
%
dulon
(
1
,
1
,
ispin
),&
usdus
%
dulos
(
1
,
1
,
ispin
),&
noco_local
,
ispin
,
kveclo
,
oneD
,&
acof
,
bcof
,
chelp
(
-
llod
,
1
,
1
,
1
,
ispin
))
CALL
abcof
(
atoms_local
,
dimension
%
neigd
,
sym
,
cell
,
bkpt
,
lapw
,
nsz
(
ispin
),
zso
(:,:,
ispin
),&
usdus
,
noco_local
,
ispin
,
kveclo
,
oneD
,
acof
,
bcof
,
chelp
(
-
atoms
%
llod
:,:,:,:,
ispin
))
!
!
! transfer (a,b)cofs to (a,b)helps used in hsoham
!
...
...
Write
Preview
Markdown
is supported
0%
Try again
or
attach a new file
.
Attach a file
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Cancel
Please
register
or
sign in
to comment