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RelaxSE
RelaxSE-Code
Commits
5862f8bc
Commit
5862f8bc
authored
Jul 23, 2021
by
Marie bernadette Lepetit
Browse files
termes diagonaux semblent OK - prog verif
parent
ad1a6aed
Pipeline
#10519
passed with stage
in 24 minutes and 23 seconds
Changes
5
Pipelines
1
Hide whitespace changes
Inline
Side-by-side
cmake/RelaxSE_dev.cmake
View file @
5862f8bc
...
...
@@ -6,4 +6,5 @@ set(RELAXSE_dev
src/generator/dev/dens_exdiag_tp.F90
src/generator/dev/dens_exdiag_ap.F90
src/generator/dev/dens_exdiag_ta.F90
src/generator/dev/verif_dens.F90
)
src/gencode/aaaa_000_000_generated.F90
View file @
5862f8bc
...
...
@@ -147,7 +147,7 @@ contains
end
do
deallocate
(
andIJ
)
deallocate
(
spinandIJ
)
elm
=
sign_act
*
psign
*
(
1
-
2
*
modulo
((
Nh_I
*
Ndiffact_I
+
Nh_J
*
Ndiffact_J
),
2
))
*
&
elm
=
sign_act
*
psign
*
(
1
-
2
*
modulo
((
Nh_I
*
*
Ndiffact_I
+
Nh_J
*
Ndiffact_J
),
2
))
*
&
tsign
*
JK
do
m
=
1
,
nvec
...
...
src/prop.F90
View file @
5862f8bc
...
...
@@ -45,6 +45,7 @@ Program proprietes
use
utils_wrt
#ifdef VAR_DEV
use
densite
! use density_matrix
#endif
!!$ -------- Donnes locales -----------------------------------
...
...
@@ -78,7 +79,7 @@ Program proprietes
character
*
5
,
dimension
(:),
allocatable
::
whichprop
! proprietes
real
(
kd_dble
),
dimension
(:,:,:),
allocatable
::
rho_tot
,
rho_spin
!
real(kd_dble), dimension(:,:,:), allocatable :: rho_tot,rho_spin
! impressions
integer
,
parameter
::
pas
=
10
...
...
@@ -92,9 +93,13 @@ Program proprietes
CHARACTER
(
LEN
=
8
)
::
date
! returned values from DATE_AND_TIME()
CHARACTER
(
LEN
=
10
)
::
time
CHARACTER
(
LEN
=
5
)
::
zone
INTEGER
,
DIMENSION
(
8
)
::
values
INTEGER
,
DIMENSION
(
8
)
::
values
#ifdef VAR_DEV
integer
::
iorb1
,
iorb2
,
norb
real
(
kind
=
kd_dble
),
allocatable
::
rho
(:,
:)
real
(
kind
=
kd_dble
),
allocatable
::
WF
(:)
#endif
!!$============================================================
!!$ -------- Code ---------------------------------------------
...
...
@@ -211,9 +216,9 @@ Program proprietes
'CPU time '
,
t2
-
t1
,
's, Wall time '
,
wt2
-
wt1
,
' s'
flush
(
f_output
)
!!$-----
!!$-----
------------------------------------------------------------------------
!!$ --- Autres proprits
!!$-----
!!$-----
------------------------------------------------------------------------
nprop
=
prop_info
%
nprop
if
(
nprop
.eq.
0
)
goto
9999
...
...
@@ -247,26 +252,41 @@ Program proprietes
write
(
f_output
,
*
)
deallocate
(
psi_S
)
9012
format
(
10
(
F18.8
,
2x
))
case
(
"wf"
)
case
(
"wf"
)
!------- Print WFs ---------------------------------------------
write
(
f_output
,
*
)
write
(
f_output
,
*
)
" >>> Total WFs"
call
wrt_WF
(
ndet
,
nvec
,
1
,
nvec
,
det
,
psi
,
o_info
,
f_output
)
case
(
"pref1"
)
! Projection sur les ref1
case
(
"pref1"
)
!---- Project WF on Ref1 ------------------------------------
write
(
f_output
,
*
)
write
(
f_output
,
*
)
" >>> Projection on Ref1"
write
(
f_output
,
*
)
" Not yet implemented"
case
(
"lcoef"
)
! Projection sur les ref1
case
(
"lcoef"
)
!---- Print largest determinants ----------------------------
write
(
f_output
,
*
)
write
(
f_output
,
*
)
" >>> Projection on determinants with coefficients largest than 0.05"
write
(
f_output
,
*
)
" Not yet implemented"
case
(
"dens"
)
! Calcul de la matrice densite
case
(
"dens"
)
!----- 1e-density matrix --------------------------------------
write
(
f_output
,
*
)
write
(
f_output
,
*
)
">>> One particule density matrix"
#ifdef VAR_DEV
call
dens
(
ndet
,
nvec
,
psi
,
det
,
d
,
rspin
,
o_info
,
g_info
,
prog_info
)
call
verif_dens
(
ndet
,
nvec
,
psi
,
det
,
d
,
rspin
,
o_info
,
g_info
,
prog_info
)
! allocate(WF(ndet))
! Wf(:) = psi(:,2)
! norb = o_info%ntot + o_info%ngel + o_info%ndel
! allocate(rho(norb,norb))
! rho(:,:) = 0.d0
! rho = calc_density_matrix(WF, o_info, det)
! write(f_output,*) " calc_density_matrix : non zero terms"
! do iorb2=1,norb
! ! do iorb1=1,norb
! iorb1 = iorb2
! if (abs(rho(iorb1,iorb2)).gt.1.d-10) write(f_output,9983) iorb1,iorb2, rho(iorb1,iorb2)
! ! end do
! end do
write
(
f_output
,
*
)
write
(
f_output
,
*
)
9983
format
(
5x
,
2
(
I4
,
1x
),
2x
,
10
(
F22.16
,
1x
))
#endif
end
select
end
do
...
...
src/spindetact.F90
View file @
5862f8bc
...
...
@@ -441,7 +441,7 @@ contains
integer
,
intent
(
in
)
::
iout
,
nact
integer
::
i
logical
::
debug
=
.
tru
e.
logical
::
debug
=
.
fals
e.
integer
::
nCM1
,
nCM2
integer
,
pointer
::
detCM1
(:),
detCM2
(:)
...
...
src/utils_wrt.F90
View file @
5862f8bc
...
...
@@ -490,7 +490,6 @@ contains
! 10 if (mod(last_vec - first_vec + 1,pas) .eq. 0) return
write
(
iunit
,
*
)
"***** numeros particules faux"
if
(
npas
.eq.
0
)
goto
10
kp
:
do
kpas
=
1
,
npas
...
...
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