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fleur
fleur
Commits
311c21a6
Commit
311c21a6
authored
May 18, 2020
by
Henning Janssen
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Clean up kk_cutoff
- add exit in bisection method
parent
1c18f6a7
Changes
1
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15 additions
and
25 deletions
+15
-25
greensf/kk_cutoff.F90
greensf/kk_cutoff.F90
+15
-25
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greensf/kk_cutoff.F90
View file @
311c21a6
...
...
@@ -26,36 +26,19 @@ MODULE m_kk_cutoff
REAL
,
INTENT
(
IN
)
::
e_top
INTEGER
,
INTENT
(
INOUT
)
::
cutoff
(:,:)
CHARACTER
(
len
=
5
)
::
filename
INTEGER
::
i
,
m
,
n_c
,
ispin
,
spins_cut
INTEGER
::
m
,
ispin
,
spins_cut
REAL
::
lowerBound
,
upperBound
,
integral
,
n_states
,
scale
,
e_cut
REAL
::
projDOS
(
ne
,
jspins
)
projDOS
=
0.0
REAL
,
ALLOCATABLE
::
projDOS
(:,:)
!Calculate the trace over m,mp of the Imaginary Part matrix to obtain the projected DOS
!n_f(e) = -1/pi * TR[Im(G_f(e))]
ALLOCATE
(
projDOS
(
ne
,
jspins
),
source
=
0.0
)
DO
ispin
=
1
,
jspins
DO
m
=
-
l
,
l
DO
i
=
1
,
ne
projDOS
(
i
,
ispin
)
=
projDOS
(
i
,
ispin
)
+
im
(
i
,
m
,
m
,
ispin
)
ENDDO
projDOS
(:,
ispin
)
=
projDOS
(:,
ispin
)
-
1
/
pi_const
*
im
(:,
m
,
m
,
ispin
)
ENDDO
ENDDO
projDOS
=
-1
/
pi_const
*
projDOS
!#ifdef CPP_DEBUG
!DO ispin = 1, jspins
! WRITE(filename,9010) ispin
!9010 FORMAT("projDOS",I1)
! OPEN(unit=1337,file=filename,status="replace")
! DO i = 1, ne
! WRITE(1337,"(2f14.8)") (i-1)*del+e_bot,projDOS(i,ispin)
! ENDDO
! CLOSE(unit=1337)
!ENDDO
!#endif
spins_cut
=
MERGE
(
1
,
jspins
,
noco
%
l_noco
.AND.
l_mperp
)
n_states
=
(
2
*
l
+1
)
*
MERGE
(
2.0
,
2.0
/
jspins
,
noco
%
l_noco
.AND.
l_mperp
)
...
...
@@ -69,6 +52,8 @@ MODULE m_kk_cutoff
!Check the integral up to the hard cutoff
!----------------------------------------
IF
(
spins_cut
.EQ.
1
.AND.
jspins
.EQ.
2
)
projDOS
(:,
1
)
=
projDOS
(:,
1
)
+
projDOS
(:,
2
)
!Initial complete integral
integral
=
trapz
(
projDOS
(:,
ispin
),
del
,
ne
)
#ifdef CPP_DEBUG
...
...
@@ -91,19 +76,23 @@ MODULE m_kk_cutoff
! If the integral is to small we terminate here to avoid problems
CALL
juDFT_warn
(
"Integral over DOS too small for f -> increase elup(<1htr) or numbands"
,
calledby
=
"kk_cutoff"
)
ENDIF
ELSE
IF
((
integral
.GT.
n_states
)
.AND.
((
integral
-
n_states
)
.GT.
0.00001
))
THEN
ELSE
!IF the integral is bigger than 2l+1, search for the cutoff using the bisection method
lowerBound
=
e_bot
upperBound
=
e_top
DO
WHILE
(
upperBound
-
lowerBound
.GT.
del
)
DO
WHILE
(
ABS
(
upperBound
-
lowerBound
)
.GT.
del
/
2.0
)
e_cut
=
(
lowerBound
+
upperBound
)/
2.0
cutoff
(
ispin
,
2
)
=
INT
((
e_cut
-
e_bot
)/
del
)
+1
!Integrate the DOS up to the cutoff
integral
=
trapz
(
projDOS
(:,
ispin
),
del
,
cutoff
(
ispin
,
2
))
IF
(
integral
.LT.
n_states
)
THEN
IF
(
ABS
(
integral
-
n_states
)
.LT.
1e-12
)
THEN
EXIT
ELSE
IF
(
integral
.LT.
n_states
)
THEN
!integral to small -> choose the right interval
lowerBound
=
e_cut
ELSE
IF
(
integral
.GT.
n_states
)
THEN
...
...
@@ -118,7 +107,8 @@ MODULE m_kk_cutoff
WRITE
(
*
,
*
)
"CORRESPONDING ENERGY"
,
e_cut
WRITE
(
*
,
*
)
"INTEGRAL OVER projDOS with cutoff: "
,
integral
#endif
IF
(
spins_cut
.EQ.
1.
AND
.jspins.
EQ
.2
)
cutoff
(
2
,
2
)
=
cutoff
(
1
,
2
)
!Copy cutoff to second spin if only one was calculated
IF
(
spins_cut
.EQ.
1
.AND.
jspins
.EQ.
2
)
cutoff
(
2
,
2
)
=
cutoff
(
1
,
2
)
ENDIF
ENDDO
...
...
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