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west-public
West
Commits
0832e50b
Commit
0832e50b
authored
Jun 29, 2018
by
Marco Govoni
Browse files
Reverted changes in json file wfreq_db. Removed comments. Fixed Makefile.
parent
41ffe874
Changes
10
Hide whitespace changes
Inline
Side-by-side
DFPT_kernel/dfpt_module.f90
View file @
0832e50b
...
...
@@ -145,9 +145,9 @@ MODULE dfpt_module
!
! ... Find G0 and compute phase
!
!CALL k_grid%find( k_grid%p_cart(:,ik) - q_grid%p_cart(:,iq), is, 'cart', ikqs, g0 ) !M
ATTEO
CALL
k_grid
%
find
(
k_grid
%
p_cart
(:,
ik
)
-
q_grid
%
p_cart
(:,
iq
),
'cart'
,
ikq
,
g0
)
!MARCO
ikqs
=
k_grid
%
ipis2ips
(
ikq
,
is
)
!MARCO
!CALL k_grid%find( k_grid%p_cart(:,ik) - q_grid%p_cart(:,iq), is, 'cart', ikqs, g0 ) !M
CALL
k_grid
%
find
(
k_grid
%
p_cart
(:,
ik
)
-
q_grid
%
p_cart
(:,
iq
),
'cart'
,
ikq
,
g0
)
ikqs
=
k_grid
%
ipis2ips
(
ikq
,
is
)
!
CALL
compute_phase
(
g0
,
'cart'
,
phase
)
!
...
...
IO_kernel/wfreq_db.f90
View file @
0832e50b
...
...
@@ -85,60 +85,60 @@ MODULE wfreq_db
DO
ib
=
qp_bandrange
(
1
),
qp_bandrange
(
2
)
ilist
(
ib
)
=
ib
ENDDO
!
CALL json%add('output.Q.bandmap',ilist(qp_bandrange(1):qp_bandrange(2)))
CALL
json
%
add
(
'output.Q.bandmap'
,
ilist
(
qp_bandrange
(
1
):
qp_bandrange
(
2
)))
DEALLOCATE
(
ilist
)
IF
(
l_generate_plot
)
CALL
json
%
add
(
'output.P.freqlist'
,
sigma_freq
(
1
:
n_spectralf
)
*
rytoev
)
!
counter
=
0
DO
iks
=
1
,
k_grid
%
nps
ik
=
k_grid
%
ip
(
iks
)
is
=
k_grid
%
is
(
iks
)
DO
ib
=
qp_bandrange
(
1
),
qp_bandrange
(
2
)
counter
=
counter
+
1
WRITE
(
ccounter
,
'(i10)'
)
counter
CALL
json
%
add
(
'output.Q('
//
TRIM
(
ADJUSTL
(
ccounter
))//
').ksb'
,(/
ik
,
is
,
ib
/))
CALL
json
%
add
(
'output.Q('
//
TRIM
(
ADJUSTL
(
ccounter
))//
').sigmax'
,
sigma_exx
(
ib
,
iks
)
*
rytoev
)
CALL
json
%
add
(
'output.Q('
//
TRIM
(
ADJUSTL
(
ccounter
))//
').vxcl'
,
sigma_vxcl
(
ib
,
iks
)
*
rytoev
)
CALL
json
%
add
(
'output.Q('
//
TRIM
(
ADJUSTL
(
ccounter
))//
').vxcnl'
,
sigma_vxcnl
(
ib
,
iks
)
*
rytoev
)
CALL
json
%
add
(
'output.Q('
//
TRIM
(
ADJUSTL
(
ccounter
))//
').hf'
,
sigma_hf
(
ib
,
iks
)
*
rytoev
)
CALL
json
%
add
(
'output.Q('
//
TRIM
(
ADJUSTL
(
ccounter
))//
').z'
,
sigma_z
(
ib
,
iks
)
*
rytoev
)
CALL
json
%
add
(
'output.Q('
//
TRIM
(
ADJUSTL
(
ccounter
))//
').eks'
,
et
(
ib
,
iks
)
*
rytoev
)
CALL
json
%
add
(
'output.Q('
//
TRIM
(
ADJUSTL
(
ccounter
))//
').eqpLin'
,
sigma_eqplin
(
ib
,
iks
)
*
rytoev
)
CALL
json
%
add
(
'output.Q('
//
TRIM
(
ADJUSTL
(
ccounter
))//
').eqpSec'
,
sigma_eqpsec
(
ib
,
iks
)
*
rytoev
)
CALL
json
%
add
(
'output.Q('
//
TRIM
(
ADJUSTL
(
ccounter
))//
').sigmac_eks'
,&
(/
DBLE
(
sigma_sc_eks
(
ib
,
iks
)
*
rytoev
),
AIMAG
(
sigma_sc_eks
(
ib
,
iks
)
*
rytoev
)/)
)
CALL
json
%
add
(
'output.Q('
//
TRIM
(
ADJUSTL
(
ccounter
))//
').sigmac_eqpLin'
,&
(/
DBLE
(
sigma_sc_eqplin
(
ib
,
iks
)
*
rytoev
),
AIMAG
(
sigma_sc_eqplin
(
ib
,
iks
)
*
rytoev
)/)
)
CALL
json
%
add
(
'output.Q('
//
TRIM
(
ADJUSTL
(
ccounter
))//
').sigmac_eqpSec'
,&
(/
DBLE
(
sigma_sc_eqpsec
(
ib
,
iks
)
*
rytoev
),
AIMAG
(
sigma_sc_eqpsec
(
ib
,
iks
)
*
rytoev
)/)
)
ENDDO
ENDDO
!
counter = 0
!
DO iks = 1, k_grid%nps
!
ik = k_grid%ip(iks)
!
is = k_grid%is(iks)
!
DO ib = qp_bandrange(1), qp_bandrange(2)
!
counter = counter + 1
!
WRITE( ccounter, '(i10)') counter
!
CALL json%add('output.Q('//TRIM(ADJUSTL(ccounter))//').ksb',(/ik,is,ib/))
!
CALL json%add('output.Q('//TRIM(ADJUSTL(ccounter))//').sigmax',sigma_exx(ib,iks)*rytoev)
!
CALL json%add('output.Q('//TRIM(ADJUSTL(ccounter))//').vxcl' ,sigma_vxcl(ib,iks)*rytoev)
!
CALL json%add('output.Q('//TRIM(ADJUSTL(ccounter))//').vxcnl' ,sigma_vxcnl(ib,iks)*rytoev)
!
CALL json%add('output.Q('//TRIM(ADJUSTL(ccounter))//').hf' ,sigma_hf(ib,iks)*rytoev)
!
CALL json%add('output.Q('//TRIM(ADJUSTL(ccounter))//').z' ,sigma_z(ib,iks)*rytoev)
!
CALL json%add('output.Q('//TRIM(ADJUSTL(ccounter))//').eks' ,et(ib,iks)*rytoev)
!
CALL json%add('output.Q('//TRIM(ADJUSTL(ccounter))//').eqpLin',sigma_eqplin(ib,iks)*rytoev)
!
CALL json%add('output.Q('//TRIM(ADJUSTL(ccounter))//').eqpSec',sigma_eqpsec(ib,iks)*rytoev)
!
CALL json%add('output.Q('//TRIM(ADJUSTL(ccounter))//').sigmac_eks',&
!
(/DBLE(sigma_sc_eks(ib,iks)*rytoev),AIMAG(sigma_sc_eks(ib,iks)*rytoev)/) )
!
CALL json%add('output.Q('//TRIM(ADJUSTL(ccounter))//').sigmac_eqpLin',&
!
(/DBLE(sigma_sc_eqplin(ib,iks)*rytoev),AIMAG(sigma_sc_eqplin(ib,iks)*rytoev)/) )
!
CALL json%add('output.Q('//TRIM(ADJUSTL(ccounter))//').sigmac_eqpSec',&
!
(/DBLE(sigma_sc_eqpsec(ib,iks)*rytoev),AIMAG(sigma_sc_eqpsec(ib,iks)*rytoev)/) )
!
ENDDO
!
ENDDO
!
DO
iks
=
1
,
k_grid
%
nps
!
WRITE
(
my_label_k
,
'(i6.6)'
)
iks_l2g
(
iks
)
!
!
!
CALL json%add('output.Q.K'//TRIM(my_label_k)//'.sigmax', sigma_exx(qp_bandrange(1):qp_bandrange(2),iks)*rytoev)
!
CALL json%add('output.Q.K'//TRIM(my_label_k)//'.vxcl', sigma_vxcl(qp_bandrange(1):qp_bandrange(2),iks)*rytoev)
!
CALL json%add('output.Q.K'//TRIM(my_label_k)//'.vxcnl', sigma_vxcnl(qp_bandrange(1):qp_bandrange(2),iks)*rytoev)
!
CALL json%add('output.Q.K'//TRIM(my_label_k)//'.hf', sigma_hf(qp_bandrange(1):qp_bandrange(2),iks)*rytoev)
!
CALL json%add('output.Q.K'//TRIM(my_label_k)//'.z', sigma_z(qp_bandrange(1):qp_bandrange(2),iks))
!
CALL json%add('output.Q.K'//TRIM(my_label_k)//'.eks', et(qp_bandrange(1):qp_bandrange(2),iks)*rytoev)
!
CALL json%add('output.Q.K'//TRIM(my_label_k)//'.eqpLin', sigma_eqplin(qp_bandrange(1):qp_bandrange(2),iks)*rytoev)
!
CALL json%add('output.Q.K'//TRIM(my_label_k)//'.eqpSec', sigma_eqpsec(qp_bandrange(1):qp_bandrange(2),iks)*rytoev)
!
CALL json%add('output.Q.K'//TRIM(my_label_k)//'.sigmac_eks.re', &
!
& DBLE(sigma_sc_eks(qp_bandrange(1):qp_bandrange(2),iks)*rytoev))
!
CALL json%add('output.Q.K'//TRIM(my_label_k)//'.sigmac_eks.im', &
!
& AIMAG(sigma_sc_eks(qp_bandrange(1):qp_bandrange(2),iks)*rytoev))
!
CALL json%add('output.Q.K'//TRIM(my_label_k)//'.sigmac_eqpLin.re', &
!
& DBLE(sigma_sc_eqplin(qp_bandrange(1):qp_bandrange(2),iks)*rytoev))
!
CALL json%add('output.Q.K'//TRIM(my_label_k)//'.sigmac_eqpLin.im', &
!
& AIMAG(sigma_sc_eqplin(qp_bandrange(1):qp_bandrange(2),iks)*rytoev))
!
CALL json%add('output.Q.K'//TRIM(my_label_k)//'.sigmac_eqpSec.re', &
!
& DBLE(sigma_sc_eqpsec(qp_bandrange(1):qp_bandrange(2),iks)*rytoev))
!
CALL json%add('output.Q.K'//TRIM(my_label_k)//'.sigmac_eqpSec.im', &
!
& AIMAG(sigma_sc_eqpsec(qp_bandrange(1):qp_bandrange(2),iks)*rytoev))
!
CALL json%add('output.Q.K'//TRIM(my_label_k)//'.sigma_diff', sigma_diff(qp_bandrange(1):qp_bandrange(2),iks)*rytoev)
!
CALL
json
%
add
(
'output.Q.K'
//
TRIM
(
my_label_k
)//
'.sigmax'
,
sigma_exx
(
qp_bandrange
(
1
):
qp_bandrange
(
2
),
iks
)
*
rytoev
)
CALL
json
%
add
(
'output.Q.K'
//
TRIM
(
my_label_k
)//
'.vxcl'
,
sigma_vxcl
(
qp_bandrange
(
1
):
qp_bandrange
(
2
),
iks
)
*
rytoev
)
CALL
json
%
add
(
'output.Q.K'
//
TRIM
(
my_label_k
)//
'.vxcnl'
,
sigma_vxcnl
(
qp_bandrange
(
1
):
qp_bandrange
(
2
),
iks
)
*
rytoev
)
CALL
json
%
add
(
'output.Q.K'
//
TRIM
(
my_label_k
)//
'.hf'
,
sigma_hf
(
qp_bandrange
(
1
):
qp_bandrange
(
2
),
iks
)
*
rytoev
)
CALL
json
%
add
(
'output.Q.K'
//
TRIM
(
my_label_k
)//
'.z'
,
sigma_z
(
qp_bandrange
(
1
):
qp_bandrange
(
2
),
iks
))
CALL
json
%
add
(
'output.Q.K'
//
TRIM
(
my_label_k
)//
'.eks'
,
et
(
qp_bandrange
(
1
):
qp_bandrange
(
2
),
iks
)
*
rytoev
)
CALL
json
%
add
(
'output.Q.K'
//
TRIM
(
my_label_k
)//
'.eqpLin'
,
sigma_eqplin
(
qp_bandrange
(
1
):
qp_bandrange
(
2
),
iks
)
*
rytoev
)
CALL
json
%
add
(
'output.Q.K'
//
TRIM
(
my_label_k
)//
'.eqpSec'
,
sigma_eqpsec
(
qp_bandrange
(
1
):
qp_bandrange
(
2
),
iks
)
*
rytoev
)
CALL
json
%
add
(
'output.Q.K'
//
TRIM
(
my_label_k
)//
'.sigmac_eks.re'
,
&
&
DBLE
(
sigma_sc_eks
(
qp_bandrange
(
1
):
qp_bandrange
(
2
),
iks
)
*
rytoev
))
CALL
json
%
add
(
'output.Q.K'
//
TRIM
(
my_label_k
)//
'.sigmac_eks.im'
,
&
&
AIMAG
(
sigma_sc_eks
(
qp_bandrange
(
1
):
qp_bandrange
(
2
),
iks
)
*
rytoev
))
CALL
json
%
add
(
'output.Q.K'
//
TRIM
(
my_label_k
)//
'.sigmac_eqpLin.re'
,
&
&
DBLE
(
sigma_sc_eqplin
(
qp_bandrange
(
1
):
qp_bandrange
(
2
),
iks
)
*
rytoev
))
CALL
json
%
add
(
'output.Q.K'
//
TRIM
(
my_label_k
)//
'.sigmac_eqpLin.im'
,
&
&
AIMAG
(
sigma_sc_eqplin
(
qp_bandrange
(
1
):
qp_bandrange
(
2
),
iks
)
*
rytoev
))
CALL
json
%
add
(
'output.Q.K'
//
TRIM
(
my_label_k
)//
'.sigmac_eqpSec.re'
,
&
&
DBLE
(
sigma_sc_eqpsec
(
qp_bandrange
(
1
):
qp_bandrange
(
2
),
iks
)
*
rytoev
))
CALL
json
%
add
(
'output.Q.K'
//
TRIM
(
my_label_k
)//
'.sigmac_eqpSec.im'
,
&
&
AIMAG
(
sigma_sc_eqpsec
(
qp_bandrange
(
1
):
qp_bandrange
(
2
),
iks
)
*
rytoev
))
CALL
json
%
add
(
'output.Q.K'
//
TRIM
(
my_label_k
)//
'.sigma_diff'
,
sigma_diff
(
qp_bandrange
(
1
):
qp_bandrange
(
2
),
iks
)
*
rytoev
)
!
IF
(
l_generate_plot
)
THEN
DO
ib
=
qp_bandrange
(
1
),
qp_bandrange
(
2
)
...
...
Makefile
View file @
0832e50b
...
...
@@ -77,11 +77,6 @@ westpp_do:
(
cd
Westpp
;
if
test
"
$(MAKE)
"
=
""
;
then
make
$(MFLAGS)
all
;
\
else
$(MAKE)
$(MFLAGS)
all
;
fi
)
;
fi
westpy_do
:
if
test
-d
Westpy
;
then
\
(
cd
Westpy
;
if
test
"
$(MAKE)
"
=
""
;
then
make
$(MFLAGS)
all
;
\
else
$(MAKE)
$(MFLAGS)
all
;
fi
)
;
fi
clean
:
\
libraries_undo
\
modules_undo
\
...
...
@@ -94,8 +89,7 @@ dfpt_kernel_undo \
io_kernel_undo
\
wstat_undo
\
wfreq_undo
\
westpp_undo
\
westpy_undo
westpp_undo
libraries_undo
:
if
test
-d
Libraries
;
then
\
...
...
Tools/class_bz_grid.f90
View file @
0832e50b
...
...
@@ -37,7 +37,7 @@ MODULE class_bz_grid
!
PROCEDURE
::
init
=>
k_or_q_grid_init
PROCEDURE
::
find
=>
findp
PROCEDURE
::
ipis2ips
=>
from_ip_and_is_to_ips
!
MARCO
PROCEDURE
::
ipis2ips
=>
from_ip_and_is_to_ips
!
!
END
TYPE
bz_grid
!
...
...
@@ -91,8 +91,8 @@ MODULE class_bz_grid
!
ALLOCATE
(
this
%
p_cryst
(
3
,
this
%
np
)
)
this
%
p_cryst
(:,:)
=
this
%
p_cart
(:,:)
!CALL cryst_to_cart( this%nps, this%p_cryst, at, -1 ) !M
ATTEO
CALL
cryst_to_cart
(
this
%
np
,
this
%
p_cryst
,
at
,
-1
)
!MARCO
!CALL cryst_to_cart( this%nps, this%p_cryst, at, -1 ) !M
CALL
cryst_to_cart
(
this
%
np
,
this
%
p_cryst
,
at
,
-1
)
!
! set weights
!
...
...
@@ -170,8 +170,8 @@ MODULE class_bz_grid
!
!
!FUNCTION findp(this,p,unit_type) RESULT(ip)
!SUBROUTINE findp( this, p, is, unit_type, ip, g0 ) !M
ATTEO
SUBROUTINE
findp
(
this
,
p
,
unit_type
,
ip
,
g0
)
!MARCO
!SUBROUTINE findp( this, p, is, unit_type, ip, g0 ) !M
SUBROUTINE
findp
(
this
,
p
,
unit_type
,
ip
,
g0
)
!
! ... ip is the index of p (unit_type = [ "cryst", "cart"])
! ... if on exit ip == 0 --> p is not commensurate with this grid
...
...
@@ -186,7 +186,6 @@ MODULE class_bz_grid
!
CLASS
(
bz_grid
),
INTENT
(
IN
)
::
this
REAL
(
DP
),
INTENT
(
IN
)
::
p
(
3
)
!INTEGER, INTENT(IN) :: is !MATTEO
CHARACTER
(
LEN
=*
),
INTENT
(
IN
)
::
unit_type
INTEGER
,
INTENT
(
OUT
)
::
ip
REAL
(
DP
),
INTENT
(
OUT
)
::
g0
(
3
)
...
...
@@ -207,22 +206,22 @@ MODULE class_bz_grid
IF
(
unit_type
==
"cart"
)
CALL
cryst_to_cart
(
1
,
p
,
at
,
-1
)
!
ip
=
0
!DO i = 1, this%np !M
ATTEO
! deltap(:) = p(:) - this%p_cryst(:,i) - NINT( p(:) - this%p_cryst(:,i) ) !M
ATTEO
! IF ( ALL ( ABS ( deltap ) .LT. eps8 ) ) THEN !M
ATTEO
! ip = i + (is-1) * this%np !M
ATTEO
! g0(:) = p(:) - this%p_cryst(:,ip) !M
ATTEO
! EXIT !M
ATTEO
! ENDIF !M
ATTEO
!ENDDO !M
ATTEO
DO
i
=
1
,
this
%
np
!MARCO
deltap
(:)
=
p
(:)
-
this
%
p_cryst
(:,
i
)
-
NINT
(
p
(:)
-
this
%
p_cryst
(:,
i
)
)
!MARCO
IF
(
ALL
(
ABS
(
deltap
)
.LT.
eps8
)
)
THEN
!MARCO
g0
(:)
=
p
(:)
-
this
%
p_cryst
(:,
i
)
!MARCO
ip
=
i
!MARCO
EXIT
!MARCO
ENDIF
!MARCO
ENDDO
!MARCO
!DO i = 1, this%np !M
! deltap(:) = p(:) - this%p_cryst(:,i) - NINT( p(:) - this%p_cryst(:,i) ) !M
! IF ( ALL ( ABS ( deltap ) .LT. eps8 ) ) THEN !M
! ip = i + (is-1) * this%np !M
! g0(:) = p(:) - this%p_cryst(:,ip) !M
! EXIT !M
! ENDIF !M
!ENDDO !M
DO
i
=
1
,
this
%
np
deltap
(:)
=
p
(:)
-
this
%
p_cryst
(:,
i
)
-
NINT
(
p
(:)
-
this
%
p_cryst
(:,
i
)
)
IF
(
ALL
(
ABS
(
deltap
)
.LT.
eps8
)
)
THEN
g0
(:)
=
p
(:)
-
this
%
p_cryst
(:,
i
)
ip
=
i
EXIT
ENDIF
ENDDO
!
! Tranform g0 back to cartesian coordinates if needed
!
...
...
@@ -252,19 +251,19 @@ MODULE class_bz_grid
END
SUBROUTINE
!
!
FUNCTION
from_ip_and_is_to_ips
(
this
,
ip
,
is
)
RESULT
(
ips
)
!MARCO
!
!MARCO
IMPLICIT
NONE
!MARCO
!
!MARCO
! I/O
!MARCO
!
!MARCO
CLASS
(
bz_grid
),
INTENT
(
IN
)
::
this
!MARCO
INTEGER
,
INTENT
(
IN
)
::
ip
,
is
!MARCO
INTEGER
::
ips
!MARCO
!
!MARCO
ips
=
ip
+
(
is
-1
)
*
this
%
np
!
CI MANCHI MATTEO !MARCO
!
!MARCO
END
FUNCTION
!MARCO
FUNCTION
from_ip_and_is_to_ips
(
this
,
ip
,
is
)
RESULT
(
ips
)
!
IMPLICIT
NONE
!
! I/O
!
CLASS
(
bz_grid
),
INTENT
(
IN
)
::
this
INTEGER
,
INTENT
(
IN
)
::
ip
,
is
INTEGER
::
ips
!
ips
=
ip
+
(
is
-1
)
*
this
%
np
!
M
!
END
FUNCTION
!
!
!SUBROUTINE addp( this, pin1, pin2, pout, g0, unit_type )
...
...
Westpp/do_sxx.f90
View file @
0832e50b
...
...
@@ -147,9 +147,9 @@ SUBROUTINE do_sxx ( )
!
l_gammaq
=
q_grid
%
l_pIsGamma
(
iq
)
!
!CALL k_grid%find( k_grid%p_cart(:,ik) - q_grid%p_cart(:,iq), is, 'cart', ikqs, g0 ) !M
ATTEO
CALL
k_grid
%
find
(
k_grid
%
p_cart
(:,
ik
)
-
q_grid
%
p_cart
(:,
iq
),
'cart'
,
ikq
,
g0
)
!MARCO
ikqs
=
k_grid
%
ipis2ips
(
ikq
,
is
)
!MARCO
!CALL k_grid%find( k_grid%p_cart(:,ik) - q_grid%p_cart(:,iq), is, 'cart', ikqs, g0 ) !M
CALL
k_grid
%
find
(
k_grid
%
p_cart
(:,
ik
)
-
q_grid
%
p_cart
(:,
iq
),
'cart'
,
ikq
,
g0
)
ikqs
=
k_grid
%
ipis2ips
(
ikq
,
is
)
CALL
compute_phase
(
g0
,
'cart'
,
phase
)
!
nbndval
=
nbnd_occ
(
ikqs
)
...
...
Wfreq/calc_corr.f90
View file @
0832e50b
...
...
@@ -300,8 +300,8 @@ SUBROUTINE calc_corr_k( sigma_corr, energy, l_verbose)
iss
=
k_grid
%
is
(
ikks
)
IF
(
is
/
=
iss
)
CYCLE
!
!CALL k_grid%find( k_grid%p_cart(:,ik) - k_grid%p_cart(:,ikk), 1, 'cart', iq, g0 ) !M
ATTEO
CALL
k_grid
%
find
(
k_grid
%
p_cart
(:,
ik
)
-
k_grid
%
p_cart
(:,
ikk
),
'cart'
,
iq
,
g0
)
!MARCO
!CALL k_grid%find( k_grid%p_cart(:,ik) - k_grid%p_cart(:,ikk), 1, 'cart', iq, g0 ) !M
CALL
k_grid
%
find
(
k_grid
%
p_cart
(:,
ik
)
-
k_grid
%
p_cart
(:,
ikk
),
'cart'
,
iq
,
g0
)
l_gammaq
=
q_grid
%
l_pIsGamma
(
iq
)
nbndval
=
nbnd_occ
(
ikks
)
!
...
...
@@ -390,8 +390,8 @@ SUBROUTINE calc_corr_k( sigma_corr, energy, l_verbose)
!
IF
(
is
/
=
iss
)
CYCLE
!
!CALL k_grid%find( k_grid%p_cart(:,ik) - k_grid%p_cart(:,ikk), 1, 'cart', iq, g0 ) !M
ATTEO
CALL
k_grid
%
find
(
k_grid
%
p_cart
(:,
ik
)
-
k_grid
%
p_cart
(:,
ikk
),
'cart'
,
iq
,
g0
)
!MARCO
!CALL k_grid%find( k_grid%p_cart(:,ik) - k_grid%p_cart(:,ikk), 1, 'cart', iq, g0 ) !M
CALL
k_grid
%
find
(
k_grid
%
p_cart
(:,
ik
)
-
k_grid
%
p_cart
(:,
ikk
),
'cart'
,
iq
,
g0
)
l_gammaq
=
q_grid
%
l_pIsGamma
(
iq
)
nbndval
=
nbnd_occ
(
ikks
)
!
...
...
Wfreq/calc_exx2.f90
View file @
0832e50b
...
...
@@ -167,9 +167,9 @@ SUBROUTINE calc_exx2( sigma_exx, nb1, nb2 )
l_gammaq
=
q_grid
%
l_pIsGamma
(
iq
)
CALL
pot3D
%
init
(
'Dense'
,
.FALSE.
,
'gb'
,
iq
)
!
!CALL k_grid%find( k_grid%p_cart(:,ik) - q_grid%p_cart(:,iq), is, 'cart', ikqs, g0 ) !M
ATTEO
CALL
k_grid
%
find
(
k_grid
%
p_cart
(:,
ik
)
-
q_grid
%
p_cart
(:,
iq
),
'cart'
,
ikq
,
g0
)
!MARCO
ikqs
=
k_grid
%
ipis2ips
(
ikq
,
is
)
!MARCO
!CALL k_grid%find( k_grid%p_cart(:,ik) - q_grid%p_cart(:,iq), is, 'cart', ikqs, g0 ) !M
CALL
k_grid
%
find
(
k_grid
%
p_cart
(:,
ik
)
-
q_grid
%
p_cart
(:,
iq
),
'cart'
,
ikq
,
g0
)
ikqs
=
k_grid
%
ipis2ips
(
ikq
,
is
)
CALL
compute_phase
(
g0
,
'cart'
,
phase
)
!
nbndval
=
nbnd_occ
(
ikqs
)
...
...
Wfreq/solve_gfreq.f90
View file @
0832e50b
...
...
@@ -469,8 +469,8 @@ SUBROUTINE solve_gfreq_k(l_read_restart)
!
time_spent
(
1
)
=
get_clock
(
'glanczos'
)
!
!CALL q_grid%find( k_grid%p_cart(:,ikk) - k_grid%p_cart(:,ik), 1, 'cart', iq, g0 ) !M
ARCO
CALL
q_grid
%
find
(
k_grid
%
p_cart
(:,
ikk
)
-
k_grid
%
p_cart
(:,
ik
),
'cart'
,
iq
,
g0
)
!MATTEO
!CALL q_grid%find( k_grid%p_cart(:,ikk) - k_grid%p_cart(:,ik), 1, 'cart', iq, g0 ) !M
CALL
q_grid
%
find
(
k_grid
%
p_cart
(:,
ikk
)
-
k_grid
%
p_cart
(:,
ik
),
'cart'
,
iq
,
g0
)
!
CALL
preallocate_solvegfreq_q
(
iks_l2g
(
ikks
),
iks_l2g
(
iks
),
qp_bandrange
(
1
),
qp_bandrange
(
2
),
pert
)
!
...
...
Wfreq/solve_qp.f90
View file @
0832e50b
...
...
@@ -707,8 +707,8 @@ SUBROUTINE solve_qp_k(l_secant,l_generate_plot)
iss
=
k_grid
%
is
(
ikks
)
IF
(
is
/
=
iss
)
CYCLE
!
!CALL q_grid%find( k_grid%p_cart(:,ik) - k_grid%p_cart(:,ikk), 1, 'cart', iq, g0 ) !M
ATTEO
CALL
q_grid
%
find
(
k_grid
%
p_cart
(:,
ik
)
-
k_grid
%
p_cart
(:,
ikk
),
'cart'
,
iq
,
g0
)
!MARCO
!CALL q_grid%find( k_grid%p_cart(:,ik) - k_grid%p_cart(:,ikk), 1, 'cart', iq, g0 ) !M
CALL
q_grid
%
find
(
k_grid
%
p_cart
(:,
ik
)
-
k_grid
%
p_cart
(:,
ikk
),
'cart'
,
iq
,
g0
)
!
IF
(
ALLOCATED
(
overlap
))
DEALLOCATE
(
overlap
)
ALLOCATE
(
overlap
(
pert
%
nglob
,
nbnd
)
)
...
...
Wfreq/solve_wfreq.f90
View file @
0832e50b
...
...
@@ -791,9 +791,9 @@ SUBROUTINE solve_wfreq_k(l_read_restart,l_generate_plot)
!ikqs = kpq_grid%index_kq(iks,iq)
!npwkq = ngk(ikqs)
!
!CALL k_grid%find( k_grid%p_cart(:,ik) + q_grid%p_cart(:,iq), is, 'cart', ikqs, g0 ) !M
ATTEO
CALL
k_grid
%
find
(
k_grid
%
p_cart
(:,
ik
)
+
q_grid
%
p_cart
(:,
iq
),
'cart'
,
ikq
,
g0
)
!MARCO
ikqs
=
k_grid
%
ipis2ips
(
ikq
,
is
)
!MARCO
!CALL k_grid%find( k_grid%p_cart(:,ik) + q_grid%p_cart(:,iq), is, 'cart', ikqs, g0 ) !M
CALL
k_grid
%
find
(
k_grid
%
p_cart
(:,
ik
)
+
q_grid
%
p_cart
(:,
iq
),
'cart'
,
ikq
,
g0
)
ikqs
=
k_grid
%
ipis2ips
(
ikq
,
is
)
!
npwkq
=
ngk
(
ikqs
)
!
...
...
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