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fleur
fleur
Commits
2347cdd6
Commit
2347cdd6
authored
Apr 11, 2020
by
Matthias Redies
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remove debugging io
parent
32722adc
Changes
1
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1 changed file
with
3 additions
and
30 deletions
+3
-30
hybrid/hf_setup.F90
hybrid/hf_setup.F90
+3
-30
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hybrid/hf_setup.F90
View file @
2347cdd6
...
...
@@ -45,7 +45,6 @@ CONTAINS
! local type variables
TYPE
(
t_lapw
)
::
lapw
TYPE
(
t_mat
),
ALLOCATABLE
::
zmat
(:)
! local scalars
INTEGER
::
ok
,
nk
,
nrec1
,
i
,
j
,
ll
,
l1
,
l2
,
ng
,
itype
,
n
,
l
,
n1
,
n2
,
nn
...
...
@@ -63,8 +62,6 @@ CONTAINS
IF
(
hybdat
%
l_calhf
)
THEN
! Preparations for HF and hybinp functional calculation
CALL
timestart
(
"gen_bz and gen_wavf"
)
allocate
(
zmat
(
kpts
%
nkptf
),
stat
=
ok
)
IF
(
ok
/
=
0
)
call
judft_error
(
'eigen_hf: failure allocation z_c'
)
if
(
.not.
allocated
(
eig_irr
))
allocate
(
eig_irr
(
input
%
neig
,
kpts
%
nkpt
),
stat
=
ok
)
...
...
@@ -76,42 +73,18 @@ CONTAINS
IF
(
ok
/
=
0
)
call
judft_error
(
'eigen_hf: failure allocation hybdat%kveclo_eig'
)
hybdat
%
kveclo_eig
=
0
INQUIRE
(
file
=
"z"
,
exist
=
l_exist
)
IF
(
l_exist
)
THEN
IF
(
l_real
)
OPEN
(
unit
=
993
,
file
=
'z'
,
form
=
'unformatted'
,
access
=
'direct'
,
recl
=
lapw
%
dim_nbasfcn
()
*
input
%
neig
*
8
)
IF
(
.NOT.
l_real
)
OPEN
(
unit
=
993
,
file
=
'z'
,
form
=
'unformatted'
,
access
=
'direct'
,
recl
=
lapw
%
dim_nbasfcn
()
*
input
%
neig
*
16
)
END
IF
! Reading the eig file
call
timestart
(
"eig stuff"
)
DO
nk
=
1
,
kpts
%
nkpt
nrec1
=
kpts
%
nkpt
*
(
jsp
-
1
)
+
nk
CALL
lapw
%
init
(
input
,
noco
,
nococonv
,
kpts
,
atoms
,
sym
,
nk
,
cell
,
sym
%
zrfs
)
nbasfcn
=
MERGE
(
lapw
%
nv
(
1
)
+
lapw
%
nv
(
2
)
+
2
*
atoms
%
nlotot
,
lapw
%
nv
(
1
)
+
atoms
%
nlotot
,
noco
%
l_noco
)
CALL
zMat
(
nk
)
%
init
(
l_real
,
nbasfcn
,
merge
(
input
%
neig
*
2
,
input
%
neig
,
noco
%
l_soc
))
CALL
read_eig
(
hybdat
%
eig_id
,
nk
,
jsp
,
zmat
=
zMat
(
nk
))
IF
(
l_exist
.AND.
zmat
(
1
)
%
l_real
)
THEN
READ
(
993
,
rec
=
nk
)
zDebug_r
(:,:)
zMat
(
nk
)
%
data_r
=
0.0
zMat
(
nk
)
%
data_r
(:
nbasfcn
,:
input
%
neig
)
=
zDebug_r
(:
nbasfcn
,:
input
%
neig
)
END
IF
IF
(
l_exist
.AND..NOT.
zmat
(
1
)
%
l_real
)
THEN
READ
(
993
,
rec
=
nk
)
zDebug_c
(:,:)
zMat
(
nk
)
%
data_c
=
0.0
zMat
(
nk
)
%
data_c
(:
nbasfcn
,:
input
%
neig
)
=
zDebug_c
(:
nbasfcn
,:
input
%
neig
)
END
IF
eig_irr
(:,
nk
)
=
results
%
eig
(:,
nk
,
jsp
)
hybdat
%
ne_eig
(
nk
)
=
results
%
neig
(
nk
,
jsp
)
END
DO
IF
(
l_exist
)
CLOSE
(
993
)
!Allocate further space
DO
nk
=
kpts
%
nkpt
+
1
,
kpts
%
nkptf
nbasfcn
=
zMat
(
kpts
%
bkp
(
nk
))
%
matsize1
CALL
zMat
(
nk
)
%
init
(
l_real
,
nbasfcn
,
merge
(
input
%
neig
*
2
,
input
%
neig
,
noco
%
l_soc
))
END
DO
call
timestop
(
"eig stuff"
)
!determine degenerate states at each k-point
!
...
...
@@ -179,7 +152,7 @@ CONTAINS
! generate eigenvectors z and MT coefficients from the previous iteration at all k-points
CALL
gen_wavf
(
kpts
%
nkpt
,
kpts
,
sym
,
atoms
,
enpara
%
el0
(:,
:,
jsp
),
enpara
%
ello0
(:,
:,
jsp
),
cell
,
&
mpdata
,
hybinp
,
vr0
,
hybdat
,
noco
,
nococonv
,
oneD
,
mpi
,
input
,
jsp
,
zmat
)
mpdata
,
hybinp
,
vr0
,
hybdat
,
noco
,
nococonv
,
oneD
,
mpi
,
input
,
jsp
)
! generate core wave functions (-> core1/2(jmtd,hybdat%nindxc,0:lmaxc,ntype) )
CALL
corewf
(
atoms
,
jsp
,
input
,
vr0
,
hybdat
%
lmaxcd
,
hybdat
%
maxindxc
,
mpi
,
&
...
...
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