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fleur
fleur
Commits
febc6cfd
Commit
febc6cfd
authored
Jun 11, 2018
by
Gregor Michalicek
Browse files
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Plain Diff
Some more cleanup in eig66 routines
parent
edb402d8
Changes
9
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Inline
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Showing
9 changed files
with
18 additions
and
34 deletions
+18
-34
diagonalization/chase_diag.F90
diagonalization/chase_diag.F90
+2
-5
eigen/eigen.F90
eigen/eigen.F90
+2
-5
hybrid/hybrid.F90
hybrid/hybrid.F90
+3
-7
io/eig66_da.F90
io/eig66_da.F90
+1
-2
io/eig66_hdf.F90
io/eig66_hdf.F90
+1
-2
io/eig66_io.F90
io/eig66_io.F90
+5
-7
io/eig66_mem.F90
io/eig66_mem.F90
+1
-2
io/eig66_mpi.F90
io/eig66_mpi.F90
+1
-2
main/fleur.F90
main/fleur.F90
+2
-2
No files found.
diagonalization/chase_diag.F90
View file @
febc6cfd
...
...
@@ -38,7 +38,7 @@ IMPLICIT NONE
CONTAINS
SUBROUTINE
init_chase
(
mpi
,
dimension
,
atoms
,
kpts
,
noco
,
vacuum
,
l_real
)
SUBROUTINE
init_chase
(
mpi
,
dimension
,
atoms
,
kpts
,
noco
,
l_real
)
USE
m_types
USE
m_types_mpi
...
...
@@ -52,7 +52,6 @@ IMPLICIT NONE
TYPE
(
t_atoms
),
INTENT
(
IN
)
::
atoms
TYPE
(
t_kpts
),
INTENT
(
IN
)
::
kpts
TYPE
(
t_noco
),
INTENT
(
IN
)
::
noco
TYPE
(
t_vacuum
),
INTENT
(
IN
)
::
vacuum
LOGICAL
,
INTENT
(
IN
)
::
l_real
...
...
@@ -62,9 +61,7 @@ IMPLICIT NONE
nevd
=
min
(
dimension
%
neigd
,
dimension
%
nvd
+
atoms
%
nlotot
)
nexd
=
min
(
max
(
nevd
/
4
,
45
),
dimension
%
nvd
+
atoms
%
nlotot
-
nevd
)
!dimensioning for workspace
chase_eig_id
=
open_eig
(
mpi
%
mpi_comm
,
DIMENSION
%
nbasfcn
,
nevd
+
nexd
,
kpts
%
nkpt
,
DIMENSION
%
jspd
,
atoms
%
lmaxd
,&
atoms
%
nlod
,
atoms
%
ntype
,
atoms
%
nlotot
,
noco
%
l_noco
,
.TRUE.
,
l_real
,
noco
%
l_soc
,
.FALSE.
,&
mpi
%
n_size
,
layers
=
vacuum
%
layers
,
nstars
=
vacuum
%
nstars
,
ncored
=
DIMENSION
%
nstd
,&
nsld
=
atoms
%
nat
,
nat
=
atoms
%
nat
)
atoms
%
nlod
,
atoms
%
ntype
,
atoms
%
nlotot
,
noco
%
l_noco
,
.TRUE.
,
l_real
,
noco
%
l_soc
,
.FALSE.
,
mpi
%
n_size
)
END
IF
END
SUBROUTINE
init_chase
...
...
eigen/eigen.F90
View file @
febc6cfd
...
...
@@ -115,11 +115,8 @@ CONTAINS
!IF (mpi%irank.EQ.0) CALL openXMLElementFormPoly('iteration',(/'numberForCurrentRun','overallNumber '/),(/iter,v%iter/),&
! RESHAPE((/19,13,5,5/),(/2,2/)))
eig_id
=
open_eig
(&
mpi
%
mpi_comm
,
DIMENSION
%
nbasfcn
,
DIMENSION
%
neigd
,
kpts
%
nkpt
,
DIMENSION
%
jspd
,
atoms
%
lmaxd
,&
atoms
%
nlod
,
atoms
%
ntype
,
atoms
%
nlotot
,
noco
%
l_noco
,
.TRUE.
,
l_real
,
noco
%
l_soc
,
.FALSE.
,&
mpi
%
n_size
,
layers
=
vacuum
%
layers
,
nstars
=
vacuum
%
nstars
,
ncored
=
DIMENSION
%
nstd
,&
nsld
=
atoms
%
nat
,
nat
=
atoms
%
nat
)
eig_id
=
open_eig
(
mpi
%
mpi_comm
,
DIMENSION
%
nbasfcn
,
DIMENSION
%
neigd
,
kpts
%
nkpt
,
DIMENSION
%
jspd
,
atoms
%
lmaxd
,&
atoms
%
nlod
,
atoms
%
ntype
,
atoms
%
nlotot
,
noco
%
l_noco
,
.TRUE.
,
l_real
,
noco
%
l_soc
,
.FALSE.
,
mpi
%
n_size
)
!---> set up and solve the eigenvalue problem
!---> loop over spins
...
...
hybrid/hybrid.F90
View file @
febc6cfd
MODULE
m_calc_hybrid
USE
m_judft
CONTAINS
SUBROUTINE
calc_hybrid
(
hybrid
,
kpts
,
atoms
,
input
,
DIMENSION
,
mpi
,
noco
,
cell
,
vacuum
,
oneD
,
results
,
sym
,
xcpot
,
v
,
it
)
SUBROUTINE
calc_hybrid
(
hybrid
,
kpts
,
atoms
,
input
,
DIMENSION
,
mpi
,
noco
,
cell
,
oneD
,
results
,
sym
,
xcpot
,
v
,
it
)
USE
m_types
USE
m_mixedbasis
USE
m_coulombmatrix
...
...
@@ -17,7 +17,6 @@ CONTAINS
TYPE
(
t_oneD
),
INTENT
(
IN
)
::
oneD
TYPE
(
t_hybrid
),
INTENT
(
INOUT
)
::
hybrid
TYPE
(
t_input
),
INTENT
(
IN
)
::
input
TYPE
(
t_vacuum
),
INTENT
(
IN
)
::
vacuum
TYPE
(
t_noco
),
INTENT
(
IN
)
::
noco
TYPE
(
t_results
),
INTENT
(
INOUT
)::
results
TYPE
(
t_sym
),
INTENT
(
IN
)
::
sym
...
...
@@ -99,11 +98,8 @@ CONTAINS
CALL
timestart
(
"Preparation for Hybrid functionals"
)
CALL
juDFT_WARN
(
"Hybrid functionals not working in this version"
)
eig_id
=
open_eig
(&
mpi
%
mpi_comm
,
dimension
%
nbasfcn
,
dimension
%
neigd
,
kpts
%
nkpt
,
dimension
%
jspd
,
atoms
%
lmaxd
,
atoms
%
nlod
,
atoms
%
ntype
,
atoms
%
nlotot
&
,
noco
%
l_noco
,
.FALSE.
,
sym
%
invs
.AND..NOT.
noco
%
l_noco
,
noco
%
l_soc
,
.FALSE.
,&
mpi
%
n_size
,
layers
=
vacuum
%
layers
,
nstars
=
vacuum
%
nstars
,
ncored
=
DIMENSION
%
nstd
,&
nsld
=
atoms
%
nat
,
nat
=
atoms
%
nat
)
eig_id
=
open_eig
(
mpi
%
mpi_comm
,
dimension
%
nbasfcn
,
dimension
%
neigd
,
kpts
%
nkpt
,
dimension
%
jspd
,
atoms
%
lmaxd
,
atoms
%
nlod
,&
atoms
%
ntype
,
atoms
%
nlotot
,
noco
%
l_noco
,
.FALSE.
,
sym
%
invs
.AND..NOT.
noco
%
l_noco
,
noco
%
l_soc
,
.FALSE.
,
mpi
%
n_size
)
!construct the mixed-basis
CALL
timestart
(
"generation of mixed basis"
)
...
...
io/eig66_da.F90
View file @
febc6cfd
...
...
@@ -34,11 +34,10 @@ CONTAINS
END
SELECT
END
SUBROUTINE
priv_find_data
SUBROUTINE
open_eig
(
id
,
nmat
,
neig
,
nkpts
,
jspins
,
lmax
,
nlo
,
ntype
,
nlotot
,
create
,
l_real
,
l_soc
,
filename
,
layers
,
nstars
,
ncored
,
nsld
,
nat
)
SUBROUTINE
open_eig
(
id
,
nmat
,
neig
,
nkpts
,
jspins
,
lmax
,
nlo
,
ntype
,
nlotot
,
create
,
l_real
,
l_soc
,
filename
)
INTEGER
,
INTENT
(
IN
)
::
id
,
nmat
,
neig
,
nkpts
,
jspins
,
nlo
,
ntype
,
lmax
,
nlotot
LOGICAL
,
INTENT
(
IN
)
::
create
,
l_real
,
l_soc
CHARACTER
(
LEN
=*
),
INTENT
(
IN
),
OPTIONAL
::
filename
INTEGER
,
INTENT
(
IN
),
OPTIONAL
::
layers
,
nstars
,
ncored
,
nsld
,
nat
!locals
LOGICAL
::
l_file
INTEGER
::
i1
,
recl_z
,
recl_eig
...
...
io/eig66_hdf.F90
View file @
febc6cfd
...
...
@@ -57,7 +57,7 @@ CONTAINS
END
SELECT
END
SUBROUTINE
priv_find_data
!----------------------------------------------------------------------
SUBROUTINE
open_eig
(
id
,
mpi_comm
,
nmat
,
neig
,
nkpts
,
jspins
,
lmax
,
nlo
,
ntype
,
create
,
l_real
,
l_soc
,
nlotot
,
readonly
,
filename
,
layers
,
nstars
,
ncored
,
nsld
,
nat
)
SUBROUTINE
open_eig
(
id
,
mpi_comm
,
nmat
,
neig
,
nkpts
,
jspins
,
lmax
,
nlo
,
ntype
,
create
,
l_real
,
l_soc
,
nlotot
,
readonly
,
filename
)
!*****************************************************************
! opens hdf-file for eigenvectors+values
...
...
@@ -68,7 +68,6 @@ CONTAINS
INTEGER
,
INTENT
(
IN
)
::
nmat
,
neig
,
nkpts
,
jspins
,
nlo
,
ntype
,
lmax
,
nlotot
LOGICAL
,
INTENT
(
IN
)
::
create
,
readonly
,
l_real
,
l_soc
CHARACTER
(
LEN
=*
),
OPTIONAL
::
filename
INTEGER
,
INTENT
(
IN
),
OPTIONAL
::
layers
,
nstars
,
ncored
,
nsld
,
nat
#ifdef CPP_HDF
...
...
io/eig66_io.F90
View file @
febc6cfd
...
...
@@ -16,8 +16,7 @@ MODULE m_eig66_io
CONTAINS
FUNCTION
open_eig
(
mpi_comm
,
nmat
,
neig
,
nkpts
,
jspins
,
lmax
,
nlo
,
ntype
,
nlotot
,&
l_noco
,
l_create
,
l_real
,
l_soc
,
l_readonly
,
n_size
,
mode_in
,&
filename
,
layers
,
nstars
,
ncored
,
nsld
,
nat
)&
l_noco
,
l_create
,
l_real
,
l_soc
,
l_readonly
,
n_size
,
mode_in
,
filename
)&
RESULT
(
id
)
USE
m_eig66_hdf
,
ONLY
:
open_eig_hdf
=>
open_eig
USE
m_eig66_DA
,
ONLY
:
open_eig_DA
=>
open_eig
...
...
@@ -28,7 +27,6 @@ CONTAINS
LOGICAL
,
INTENT
(
IN
)
::
l_noco
,
l_readonly
,
l_create
,
l_real
,
l_soc
INTEGER
,
INTENT
(
IN
),
OPTIONAL
::
n_size
,
mode_in
CHARACTER
(
LEN
=*
),
INTENT
(
IN
),
OPTIONAL
::
filename
INTEGER
,
INTENT
(
IN
),
OPTIONAL
::
layers
,
nstars
,
ncored
,
nsld
,
nat
INTEGER
::
id
,
mode
INTEGER
::
neig_local
,
isize
,
err
...
...
@@ -72,13 +70,13 @@ CONTAINS
CALL
timestart
(
"Open file/memory for IO of eig66"
)
SELECT
CASE
(
eig66_data_mode
(
id
))
CASE
(
DA_mode
)
CALL
open_eig_DA
(
id
,
nmat
,
neig_local
,
nkpts
,
jspins
,
lmax
,
nlo
,
ntype
,
nlotot
,
l_create
,
l_real
,
l_soc
,
filename
,
layers
,
nstars
,
ncored
,
nsld
,
nat
)
CALL
open_eig_DA
(
id
,
nmat
,
neig_local
,
nkpts
,
jspins
,
lmax
,
nlo
,
ntype
,
nlotot
,
l_create
,
l_real
,
l_soc
,
filename
)
CASE
(
hdf_mode
)
CALL
open_eig_HDF
(
id
,
mpi_comm
,
nmat
,
neig_local
,
nkpts
,
jspins
,
lmax
,
nlo
,
ntype
,
l_create
,
l_real
,
l_soc
,
nlotot
,
l_readonly
,
filename
,
layers
,
nstars
,
ncored
,
nsld
,
nat
)
CALL
open_eig_HDF
(
id
,
mpi_comm
,
nmat
,
neig_local
,
nkpts
,
jspins
,
lmax
,
nlo
,
ntype
,
l_create
,
l_real
,
l_soc
,
nlotot
,
l_readonly
,
filename
)
CASE
(
mem_mode
)
CALL
open_eig_MEM
(
id
,
nmat
,
neig_local
,
nkpts
,
jspins
,
lmax
,
nlo
,
ntype
,
l_create
,
l_real
,
l_soc
,
nlotot
,
l_noco
,
filename
,
layers
,
nstars
,
ncored
,
nsld
,
nat
)
CALL
open_eig_MEM
(
id
,
nmat
,
neig_local
,
nkpts
,
jspins
,
lmax
,
nlo
,
ntype
,
l_create
,
l_real
,
l_soc
,
nlotot
,
l_noco
,
filename
)
CASE
(
mpi_mode
)
CALL
open_eig_MPI
(
id
,
mpi_comm
,
nmat
,
neig_local
,
nkpts
,
jspins
,
lmax
,
nlo
,
ntype
,
l_create
,
l_real
,
l_soc
,
nlotot
,
l_noco
,
n_size
,
filename
,
layers
,
nstars
,
ncored
,
nsld
,
nat
)
CALL
open_eig_MPI
(
id
,
mpi_comm
,
nmat
,
neig_local
,
nkpts
,
jspins
,
lmax
,
nlo
,
ntype
,
l_create
,
l_real
,
l_soc
,
nlotot
,
l_noco
,
n_size
,
filename
)
CASE
DEFAULT
CALL
juDFT_error
(
"Invalid IO-mode in eig66_io"
)
END
SELECT
...
...
io/eig66_mem.F90
View file @
febc6cfd
...
...
@@ -25,11 +25,10 @@ CONTAINS
END
SELECT
END
SUBROUTINE
priv_find_data
SUBROUTINE
open_eig
(
id
,
nmat
,
neig
,
nkpts
,
jspins
,
lmax
,
nlo
,
ntype
,
l_create
,
l_real
,
l_soc
,
nlotot
,
l_noco
,
filename
,
layers
,
nstars
,
ncored
,
nsld
,
nat
)
SUBROUTINE
open_eig
(
id
,
nmat
,
neig
,
nkpts
,
jspins
,
lmax
,
nlo
,
ntype
,
l_create
,
l_real
,
l_soc
,
nlotot
,
l_noco
,
filename
)
INTEGER
,
INTENT
(
IN
)
::
id
,
nmat
,
neig
,
nkpts
,
jspins
,
nlo
,
ntype
,
lmax
,
nlotot
LOGICAL
,
INTENT
(
IN
)
::
l_noco
,
l_create
,
l_real
,
l_soc
CHARACTER
(
LEN
=*
),
INTENT
(
IN
),
OPTIONAL
::
filename
INTEGER
,
INTENT
(
IN
),
OPTIONAL
::
layers
,
nstars
,
ncored
,
nsld
,
nat
!locals
INTEGER
::
length
TYPE
(
t_data_mem
),
POINTER
::
d
...
...
io/eig66_mpi.F90
View file @
febc6cfd
...
...
@@ -25,14 +25,13 @@ CONTAINS
END
SUBROUTINE
priv_find_data
SUBROUTINE
open_eig
(
id
,
mpi_comm
,
nmat
,
neig
,
nkpts
,
jspins
,
lmax
,
nlo
,
ntype
,
create
,
l_real
,
l_soc
,
nlotot
,
l_noco
,
n_size_opt
,
filename
,
layers
,
nstars
,
ncored
,
nsld
,
nat
)
SUBROUTINE
open_eig
(
id
,
mpi_comm
,
nmat
,
neig
,
nkpts
,
jspins
,
lmax
,
nlo
,
ntype
,
create
,
l_real
,
l_soc
,
nlotot
,
l_noco
,
n_size_opt
,
filename
)
USE
,
INTRINSIC
::
iso_c_binding
IMPLICIT
NONE
INTEGER
,
INTENT
(
IN
)
::
id
,
mpi_comm
,
nmat
,
neig
,
nkpts
,
jspins
,
nlo
,
ntype
,
lmax
,
nlotot
LOGICAL
,
INTENT
(
IN
)
::
l_noco
,
create
,
l_real
,
l_soc
INTEGER
,
INTENT
(
IN
),
OPTIONAL
::
n_size_opt
CHARACTER
(
LEN
=*
),
INTENT
(
IN
),
OPTIONAL
::
filename
INTEGER
,
INTENT
(
IN
),
OPTIONAL
::
layers
,
nstars
,
ncored
,
nsld
,
nat
#ifdef CPP_MPI
INTEGER
::
isize
,
e
,
slot_size
,
local_slots
INTEGER
,
PARAMETER
::
mcored
=
27
!there should not be more that 27 core states
...
...
main/fleur.F90
View file @
febc6cfd
...
...
@@ -135,7 +135,7 @@ CONTAINS
!-Wannier
#ifdef CPP_CHASE
CALL
init_chase
(
mpi
,
dimension
,
atoms
,
kpts
,
noco
,
vacuum
,
sym
%
invs
.AND..NOT.
noco
%
l_noco
)
CALL
init_chase
(
mpi
,
dimension
,
atoms
,
kpts
,
noco
,
sym
%
invs
.AND..NOT.
noco
%
l_noco
)
#endif
it
=
0
...
...
@@ -215,7 +215,7 @@ CONTAINS
SELECT
TYPE
(
xcpot
)
TYPE
IS
(
t_xcpot_inbuild
)
CALL
calc_hybrid
(
hybrid
,
kpts
,
atoms
,
input
,
DIMENSION
,
mpi
,
noco
,&
cell
,
vacuum
,
oneD
,
results
,
sym
,
xcpot
,
vTot
,
it
)
cell
,
oneD
,
results
,
sym
,
xcpot
,
vTot
,
it
)
END
SELECT
ENDIF
!#endif
...
...
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