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fleur
fleur
Commits
241a436c
Commit
241a436c
authored
Jun 17, 2019
by
Matthias Redies
Browse files
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added more timers
parent
c95c8238
Changes
2
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2 changed files
with
56 additions
and
14 deletions
+56
-14
hybrid/coulombmatrix.F90
hybrid/coulombmatrix.F90
+56
-12
hybrid/hybrid.F90
hybrid/hybrid.F90
+0
-2
No files found.
hybrid/coulombmatrix.F90
View file @
241a436c
...
...
@@ -284,6 +284,7 @@ CONTAINS
IF
(
mpi
%
irank
==
0
)
WRITE
(
6
,
'(A)'
,
advance
=
'no'
)
'Preparations...'
CALL
cpu_TIME
(
time1
)
call
timestart
(
"define gmat"
)
! Define gmat (symmetric)
i
=
(
hybrid
%
lexp
+1
)
**
2
ALLOCATE
(
gmat
(
i
,
i
)
)
...
...
@@ -305,7 +306,10 @@ CONTAINS
END
DO
LP1
END
DO
END
DO
call
timestop
(
"define gmat"
)
! Calculate moments of MT functions
call
timestart
(
"calc moments of MT"
)
DO
itype
=
1
,
atoms
%
ntype
DO
l
=
0
,
hybrid
%
lcutm1
(
itype
)
DO
i
=
1
,
hybrid
%
nindxm1
(
l
,
itype
)
...
...
@@ -319,6 +323,9 @@ CONTAINS
atoms
%
jri
,
atoms
%
jmtd
,
atoms
%
rmsh
,
atoms
%
dx
,
atoms
%
ntype
,
itype
,
gridf
)
END
DO
END
DO
call
timestop
(
"calc moments of MT"
)
call
timestart
(
"getnorm"
)
! Look for different qnorm = |k+G|, definition of qnrm and pqnrm.
CALL
getnorm
(
kpts
,
hybrid
%
gptm
,
hybrid
%
ngptm
,
hybrid
%
pgptm
,
qnrm
,
nqnrm
,
pqnrm
,
cell
)
ALLOCATE
(
sphbesmoment
(
0
:
hybrid
%
lexp
,
atoms
%
ntype
,
nqnrm
),&
...
...
@@ -339,7 +346,9 @@ CONTAINS
iqnrmstart
=
mpi
%
irank
+
1
iqnrmstep
=
mpi
%
isize
call
timestop
(
"getnorm"
)
call
timestart
(
"Bessel calculation"
)
DO
iqnrm
=
iqnrmstart
,
nqnrm
,
iqnrmstep
qnorm
=
qnrm
(
iqnrm
)
DO
itype
=
1
,
atoms
%
ntype
...
...
@@ -387,6 +396,7 @@ CONTAINS
END
DO
END
DO
END
DO
call
timestop
(
"Bessel calculation"
)
IF
(
mpi
%
irank
==
0
)
THEN
WRITE
(
6
,
'(18X,A)'
,
advance
=
'no'
)
'done'
...
...
@@ -406,7 +416,7 @@ CONTAINS
IF
(
ANY
(
calc_mt
)
)
THEN
! (1a) r,r' in same MT
call
timestart
(
"loop 1"
)
ix
=
0
iy
=
0
iy0
=
0
...
...
@@ -452,6 +462,7 @@ CONTAINS
END
DO
END
DO
END
DO
call
timestop
(
"loop 1"
)
! (1b) r,r' in different MT
...
...
@@ -464,6 +475,7 @@ CONTAINS
DO
ikpt
=
ikptmin
,
ikptmax
! only the first rank handles the MT-MT part
call
timestart
(
"MT-MT part"
)
IF
(
calc_mt
(
ikpt
)
)
THEN
ix
=
0
...
...
@@ -521,6 +533,7 @@ CONTAINS
coulomb
(:
hybrid
%
nbasp
*
(
hybrid
%
nbasp
+1
)/
2
,
ikpt
)
=
packmat
(
coulmat
)
END
IF
call
timestop
(
"MT-MT part"
)
END
DO
IF
(
ANY
(
calc_mt
)
)
DEALLOCATE
(
coulmat
)
...
...
@@ -550,10 +563,10 @@ CONTAINS
IF
(
ok
.NE.
0
)
STOP
'coulombmatrix: failure allocation coulmat'
coulmat
=
0
call
timestart
(
"loop over interst."
)
DO
ikpt
=
ikptmin
,
ikptmax
!1,kpts%nkpt
coulmat
=
0
! start to loop over interstitial plane waves
DO
igpt0
=
igptmin
(
ikpt
),
igptmax
(
ikpt
)
!1,hybrid%ngptm1(ikpt)
igpt
=
hybrid
%
pgptm1
(
igpt0
,
ikpt
)
...
...
@@ -674,6 +687,7 @@ CONTAINS
END
DO
END
DO
END
DO
call
timestop
(
"loop over interst."
)
DEALLOCATE
(
coulmat
,
olap
,
integral
)
...
...
@@ -695,6 +709,7 @@ CONTAINS
CALL
cpu_TIME
(
time1
)
! Calculate the hermitian matrix smat(i,j) = sum(a) integral(MT(a)) exp[i(Gj-Gi)r] dr
call
timestart
(
"calc smat"
)
ALLOCATE
(
smat
(
hybrid
%
gptmd
,
hybrid
%
gptmd
)
)
smat
=
0
DO
igpt2
=
1
,
hybrid
%
gptmd
...
...
@@ -720,8 +735,10 @@ CONTAINS
smat
(
igpt2
,
igpt1
)
=
CONJG
(
smat
(
igpt1
,
igpt2
))
END
DO
END
DO
call
timestop
(
"calc smat"
)
! Coulomb matrix, contribution (3a)
call
timestart
(
"coulomb matrix"
)
DO
ikpt
=
ikptmin
,
ikptmax
DO
igpt0
=
igptmin
(
ikpt
),
igptmax
(
ikpt
)
...
...
@@ -758,8 +775,10 @@ CONTAINS
END
DO
END
DO
call
timestop
(
"coulomb matrix"
)
! (3b) r,r' in different MT
call
timestart
(
"loop 4:"
)
DO
ikpt
=
ikptmin
,
ikptmax
!1,kpts%nkpt
! group together quantities which depend only on l,m and igpt -> carr2a
...
...
@@ -785,6 +804,7 @@ CONTAINS
END
DO
!finally we can loop over the plane waves (G: igpt1,igpt2)
call
timestart
(
"loop over plane waves"
)
ALLOCATE
(
carr2
(
atoms
%
nat
,(
hybrid
%
lexp
+1
)
**
2
),&
structconst1
(
atoms
%
nat
,(
2
*
hybrid
%
lexp
+1
)
**
2
)
)
carr2
=
0
;
structconst1
=
0
...
...
@@ -856,9 +876,12 @@ CONTAINS
END
DO
END
DO
DEALLOCATE
(
carr2
,
carr2a
,
carr2b
,
structconst1
)
call
timestop
(
"loop over plane waves"
)
END
DO
!ikpt
call
timestop
(
"loop 4:"
)
! Add corrections from higher orders in (3b) to coulomb(:,1)
! (1) igpt1 > 1 , igpt2 > 1 (finite G vectors)
call
timestart
(
"add corrections from higher orders"
)
rdum
=
(
4
*
pi_const
)
**
(
1.5d0
)/
cell
%
vol
**
2
*
gmat
(
1
,
1
)
DO
igpt0
=
1
,
hybrid
%
ngptm1
(
1
)
igpt2
=
hybrid
%
pgptm1
(
igpt0
,
1
)
;
IF
(
igpt2
==
1
)
CYCLE
...
...
@@ -945,10 +968,12 @@ CONTAINS
END
DO
END
DO
END
DO
call
timestop
(
"add corrections from higher orders"
)
! (3c) r,r' in same MT
! Calculate sphbesintegral
call
timestart
(
"sphbesintegral"
)
ALLOCATE
(
sphbes0
(
-1
:
hybrid
%
lexp
+2
,
atoms
%
ntype
,
nqnrm
),&
&
carr2
((
hybrid
%
lexp
+1
)
**
2
,
hybrid
%
maxgptm
)
)
sphbes0
=
0
;
carr2
=
0
...
...
@@ -959,8 +984,10 @@ CONTAINS
IF
(
rdum
.NE.
0
)
sphbes0
(
-1
,
itype
,
iqnrm
)
=
COS
(
rdum
)/
rdum
END
DO
END
DO
call
timestop
(
"sphbesintegral"
)
l_warn
=
(
mpi
%
irank
==
0
)
call
timestart
(
"loop 2"
)
DO
ikpt
=
ikptmin
,
ikptmax
!1,nkpt
DO
igpt
=
1
,
hybrid
%
ngptm
(
ikpt
)
...
...
@@ -1016,6 +1043,7 @@ CONTAINS
END
DO
END
DO
call
timestop
(
"loop 2"
)
DEALLOCATE
(
carr2
)
IF
(
mpi
%
irank
==
0
)
THEN
...
...
@@ -1038,6 +1066,7 @@ CONTAINS
ALLOCATE
(
nsym_gpt
(
hybrid
%
gptmd
,
kpts
%
nkpt
),&
sym_gpt
(
MAXVAL
(
nsym1
),
hybrid
%
gptmd
,
kpts
%
nkpt
)
)
nsym_gpt
=
0
;
sym_gpt
=
0
call
timestart
(
"loop 3"
)
DO
ikpt
=
ikptmin
,
ikptmax
carr2
=
0
;
iarr
=
0
iarr
(
hybrid
%
pgptm1
(:
hybrid
%
ngptm1
(
ikpt
),
ikpt
))
=
1
...
...
@@ -1090,6 +1119,8 @@ CONTAINS
nsym_gpt
(
igpt0
,
ikpt
)
=
ic
END
DO
! igpt0
END
DO
! ikpt
call
timestop
(
"loop 3"
)
call
timestart
(
"gap 1:"
)
DEALLOCATE
(
carr2
,
iarr
,
hybrid
%
pgptm1
)
IF
(
mpi
%
irank
==
0
)
THEN
WRITE
(
6
,
'(2X,A)'
,
advance
=
'no'
)
'done'
...
...
@@ -1131,6 +1162,8 @@ CONTAINS
! transform Coulomb matrix to the biorthogonal set
IF
(
mpi
%
irank
==
0
)
WRITE
(
6
,
'(A)'
,
advance
=
'no'
)
'Transform to biorthogonal set...'
CALL
cpu_TIME
(
time1
)
call
timestop
(
"gap 1:"
)
call
timestart
(
"calc eigenvalues olap_pw"
)
DO
ikpt
=
ikptmin
,
ikptmax
!calculate IR overlap-matrix
...
...
@@ -1191,6 +1224,7 @@ CONTAINS
coulomb
(:(
nbasm1
(
ikpt
)
*
(
nbasm1
(
ikpt
)
+1
))/
2
,
ikpt
)
=
coulhlp
%
to_packed
()
END
DO
call
timestop
(
"calc eigenvalues olap_pw"
)
IF
(
mpi
%
irank
==
0
)
THEN
WRITE
(
6
,
'(1X,A)'
,
advance
=
'no'
)
'done'
...
...
@@ -1233,6 +1267,7 @@ CONTAINS
ALLOCATE
(
coulombp_mtir_c
(
idum
,
1
)
)
#endif
endif
call
timestart
(
"loop bla"
)
DO
ikpt
=
ikptmin
,
ikptmax
ikpt0
=
1
ikpt1
=
1
...
...
@@ -1255,6 +1290,7 @@ CONTAINS
! store m-independent part of Coulomb matrix in MT spheres
! in coulomb_mt1(:hybrid%nindxm1(l,itype)-1,:hybrid%nindxm1(l,itype)-1,l,itype)
!
call
timestart
(
"m-indep. part of coulomb mtx"
)
indx1
=
0
DO
itype
=
1
,
atoms
%
ntype
DO
ineq
=
1
,
atoms
%
neq
(
itype
)
...
...
@@ -1276,11 +1312,13 @@ CONTAINS
END
DO
END
DO
END
DO
call
timestop
(
"m-indep. part of coulomb mtx"
)
!
! store m-dependent and atom-dependent part of Coulomb matrix in MT spheres
! in coulomb_mt2(:hybrid%nindxm1(l,itype)-1,-l:l,l,iatom)
!
call
timestart
(
"m-dep. part of coulomb mtx"
)
indx1
=
0
iatom
=
0
DO
itype
=
1
,
atoms
%
ntype
...
...
@@ -1302,11 +1340,13 @@ CONTAINS
END
DO
END
DO
END
DO
call
timestop
(
"m-dep. part of coulomb mtx"
)
!
! due to the subtraction of the divergent part at the Gamma point
! additional contributions occur
!
call
timestart
(
"gamma point treatment"
)
IF
(
ikpt
.EQ.
1
)
THEN
!
! store the contribution of the G=0 plane wave with the MT l=0 functions in
...
...
@@ -1386,6 +1426,7 @@ CONTAINS
END
DO
END
DO
END
IF
call
timestop
(
"gamma point treatment"
)
END
IF
! calc_mt
...
...
@@ -1393,6 +1434,7 @@ CONTAINS
! add the residual MT contributions, i.e. those functions with an moment,
! to the matrix coulomb_mtir, which is fully occupied
!
call
timestart
(
"residual MT contributions"
)
ic
=
0
DO
itype
=
1
,
atoms
%
ntype
DO
ineq
=
1
,
atoms
%
neq
(
itype
)
...
...
@@ -1455,6 +1497,7 @@ CONTAINS
END
DO
END
DO
END
DO
call
timestop
(
"residual MT contributions"
)
IF
(
indx1
.NE.
ic
)
STOP
'coulombmatrix: error index counting'
...
...
@@ -1474,12 +1517,12 @@ CONTAINS
coulombp_mtir_c
(:
ic2
*
(
ic2
+1
)/
2
,
ikpt0
)
=
packmat
(
coulomb_mtir_c
(:
ic2
,:
ic2
,
ikpt1
))
end
if
#endif
call
timestart
(
"write coulomb_spm"
)
if
(
sym
%
invs
)
THEN
#ifdef CPP_IRCOULOMBAPPROX
call
write_coulomb_spm_r
(
ikpt
,
coulomb_mt1
(:,:,:,:,
1
),
coulomb_mt2_r
(:,:,:,:,
1
),
coulomb_mt3_r
(:,:,:,
1
),
coulomb_mtir_r
(:,
1
))
call
write_coulomb_spm_r
(
ikpt
,
coulomb_mt1
(:,:,:,:,
1
),
coulomb_mt2_r
(:,:,:,:,
1
),
coulomb_mt3_r
(:,:,:,
1
),
coulomb_mtir_r
(:,
1
))
#else
CALL
write_coulomb_spm_r
(
ikpt
,
coulomb_mt1
(:,:,:,:,
1
),
coulomb_mt2_r
(:,:,:,:,
1
),
coulomb_mt3_r
(:,:,:,
1
),
coulombp_mtir_r
(:,
1
))
CALL
write_coulomb_spm_r
(
ikpt
,
coulomb_mt1
(:,:,:,:,
1
),
coulomb_mt2_r
(:,:,:,:,
1
),
coulomb_mt3_r
(:,:,:,
1
),
coulombp_mtir_r
(:,
1
))
!!$ print *,"DEBUG"
!!$ DO n1=1,SIZE(coulomb_mt1,1)
!!$ DO n2=1,SIZE(coulomb_mt1,2)
...
...
@@ -1491,16 +1534,17 @@ CONTAINS
!!$ ENDDO
!!$ ENDDO
#endif
else
else
#ifdef CPP_IRCOULOMBAPPROX
call
write_coulomb_spm_c
(
ikpt
,
coulomb_mt1
(:,:,:,:,
1
),
coulomb_mt2_c
(:,:,:,:,
1
),
coulomb_mt3_c
(:,:,:,
1
),
coulomb_mtir_c
(:,
1
))
call
write_coulomb_spm_c
(
ikpt
,
coulomb_mt1
(:,:,:,:,
1
),
coulomb_mt2_c
(:,:,:,:,
1
),
coulomb_mt3_c
(:,:,:,
1
),
coulomb_mtir_c
(:,
1
))
#else
call
write_coulomb_spm_c
(
ikpt
,
coulomb_mt1
(:,:,:,:,
1
),
coulomb_mt2_c
(:,:,:,:,
1
),
coulomb_mt3_c
(:,:,:,
1
),
coulombp_mtir_c
(:,
1
))
call
write_coulomb_spm_c
(
ikpt
,
coulomb_mt1
(:,:,:,:,
1
),
coulomb_mt2_c
(:,:,:,:,
1
),
coulomb_mt3_c
(:,:,:,
1
),
coulombp_mtir_c
(:,
1
))
#endif
endif
endif
call
timestop
(
"write coulomb_spm"
)
END
DO
! ikpt
call
timestop
(
"loop bla"
)
...
...
hybrid/hybrid.F90
View file @
241a436c
...
...
@@ -115,9 +115,7 @@ CONTAINS
CALL
open_hybrid_io2
(
hybrid
,
DIMENSION
,
atoms
,
sym
%
invs
)
CALL
timestart
(
"generation of coulomb matrix"
)
CALL
coulombmatrix
(
mpi
,
atoms
,
kpts
,
cell
,
sym
,
hybrid
,
xcpot
,
l_restart
)
CALL
timestop
(
"generation of coulomb matrix"
)
CALL
hf_init
(
hybrid
,
kpts
,
atoms
,
input
,
DIMENSION
,
hybdat
,
sym
%
invs
)
CALL
timestop
(
"Preparation for Hybrid functionals"
)
...
...
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