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RelaxSE
RelaxSE-Code
Commits
9020013e
Commit
9020013e
authored
Oct 19, 2021
by
Elisa Rebolini
Browse files
clean up depot APP
parent
4f1561e8
Pipeline
#11635
passed with stage
in 25 minutes and 56 seconds
Changes
5
Pipelines
1
Hide whitespace changes
Inline
Side-by-side
cmake/RelaxSE_prop.cmake
View file @
9020013e
set
(
RELAXSE_SOURCES_prop
src/proprietes.F90
src/lect_data_prop.F90
src/def_files_prop.F90
src/init_prop.F90
src/def_files_prop.F90
src/info_prop.F90
)
src/def_files.F90
View file @
9020013e
...
...
@@ -84,11 +84,6 @@ subroutine def_files(prog_info)
file_bmat
=
"bmat"
!Hamiltonian matrix in binary format
file_mat
=
"mat"
!Hamiltonian matrix
file_mat2
=
"mat2"
!Hamiltonian matrix with indices
!file_hcore = "hcore"
!file_cipci = "ref_cipci"
!file_rho = "rho" ! Density matrix
!file_infomolcas = "info"
!!$-----
!!$----- Transferts de donnes depuis Molcas ou autre
...
...
@@ -174,12 +169,6 @@ subroutine def_files(prog_info)
open
(
f_mat
,
file
=
prog_info
%
prefix
(
1
:
n
)//
"."
//
file_mat
,
form
=
"formatted"
)
open
(
f_mat2
,
file
=
prog_info
%
prefix
(
1
:
n
)//
"."
//
file_mat2
,
form
=
"formatted"
)
open
(
f_bmat
,
file
=
prog_info
%
prefix
(
1
:
n
)//
"."
//
file_bmat
,
form
=
"unformatted"
)
!!$ if (prog_info%prt_cipci) then
!!$ open (f_cipci,file=prog_info%prefix(1:n)//"."//file_cipci, &
!!$ form="formatted")
!!$ end if
if
(
prog_info
%
id_cpu
.eq.
0
)
then
if
(
prog_info
%
iprint
.gt.
1
)
then
...
...
@@ -194,9 +183,6 @@ subroutine def_files(prog_info)
write
(
f_output
,
9001
)
file_mat2
,
prog_info
%
prefix
(
1
:
n
)//
"."
//
file_mat2
write
(
f_output
,
9001
)
file_bmat
,
prog_info
%
prefix
(
1
:
n
)//
"."
//
file_bmat
!!$ if (prog_info%prt_cipci) then
!!$ write(f_output,9001) file_cipci, prog_info%prefix(1:n)//"."//file_cipci
!!$ endif
endif
else
if
(
prog_info
%
iprint
.gt.
1
)
then
...
...
@@ -211,9 +197,6 @@ subroutine def_files(prog_info)
open
(
f_mat
,
file
=
file_mat
,
form
=
"formatted"
)
open
(
f_mat2
,
file
=
file_mat2
,
form
=
"formatted"
)
open
(
f_bmat
,
file
=
file_bmat
,
form
=
"unformatted"
)
!!$ if (prog_info%prt_cipci) then
!!$ open (f_cipci,file=file_cipci,form="formatted")
!!$ endif
if
(
prog_info
%
id_cpu
.eq.
0
)
then
if
(
prog_info
%
iprint
.gt.
1
)
then
...
...
@@ -228,9 +211,6 @@ subroutine def_files(prog_info)
write
(
f_output
,
9001
)
file_mat2
,
file_mat2
write
(
f_output
,
9001
)
file_bmat
,
file_bmat
!!$ if (prog_info%Yprefix) then
!!$ write(f_output,9001) file_cipci, file_cipci
!!$ endif
endif
end
if
...
...
src/info_prop.F90
View file @
9020013e
...
...
@@ -30,6 +30,8 @@
Module
Info_prop
use
dimensions
use
info
use
typedet
implicit
none
type
,
public
::
prop_infotype
...
...
@@ -38,4 +40,77 @@ Module Info_prop
character
*
5
,
dimension
(
nprop_max
)
::
whichprop
end
type
prop_infotype
contains
subroutine
init_prop
(
g_info
,
prog_info
,
o_info
,
v_info
,
det_info
,
sym_info
,
prop_info
)
! use deter
!!$ -------- Donnes locales -----------------------------------
implicit
none
type
(
g_infotype
),
intent
(
inout
)
::
g_info
type
(
prog_infotype
),
intent
(
out
)
::
prog_info
type
(
o_infotype
),
intent
(
inout
)
::
o_info
type
(
v_infotype
),
intent
(
inout
)
::
v_info
type
(
det_infotype
),
intent
(
inout
)
::
det_info
type
(
sym_infotype
),
intent
(
inout
)
::
sym_info
type
(
prop_infotype
),
intent
(
inout
)
::
prop_info
!!$============================================================
!!$ -------- Code ---------------------------------------------
!!$-----
!!$----- Initialisations
!!$-----
! g_info
g_info
%
nelact
=
0
g_info
%
nirrep
=
1
g_info
%
na
=
0
g_info
%
nb
=
0
!prog_info
call
init_prog
(
prog_info
)
! o_info
o_info
%
norb_gel
(:)
=
0
o_info
%
norb_occ
(:)
=
0
o_info
%
norb_ligo
(:)
=
0
o_info
%
norb_act
(:)
=
0
o_info
%
norb_ligv
(:)
=
0
o_info
%
norb_virt
(:)
=
0
o_info
%
norb_del
(:)
=
0
o_info
%
norb
(:,:)
=
0
o_info
%
ngel
=
0
o_info
%
nocc
=
0
o_info
%
nligo
=
0
o_info
%
nact
=
0
o_info
%
nligv
=
0
o_info
%
nvirt
=
0
o_info
%
ndel
=
0
o_info
%
ntot
=
0
! v_info
v_info
%
stot
=
1
v_info
%
sz
=
0
v_info
%
vec_irrep
=
1
v_info
%
nvec
=
1
v_info
%
ncfspref0
=
0
!> @todo check if 0 or 1
! det_info
det_info
%
nref0
=
1
det_info
%
nref1
=
0
det_info
%
ndetM
=
0
det_info
%
ndetcaslm
=
0
det_info
%
ndet
=
1
det_info
%
ndet1
=
0
det_info
%
nmonoref0
=
0
det_info
%
ndiref0
=
0
!sym_info
sym_info
%
iChTb
(:,:)
=
0
sym_info
%
iIrTb
(:,:)
=
0
!prop_info
prop_info
%
nprop
=
0
prop_info
%
whichprop
(
1
:
nprop_max
)
=
"xxxxx"
End
Subroutine
init_prop
end
Module
Info_prop
src/init.F90
deleted
100644 → 0
View file @
4f1561e8
subroutine
init
(
g_info
,
prog_info
,
o_info
,
v_info
,
&
det_info
,
ener_info
,
int_info
,
bdav_info
,
sym_info
)
!!$ Initialisation des variables
!!$ -------- Donness globales ---------------------------------
use
info
!!$ -------- Donnes locales -----------------------------------
implicit
none
type
(
g_infotype
),
intent
(
inout
)
::
g_info
type
(
prog_infotype
),
intent
(
out
)
::
prog_info
type
(
o_infotype
),
intent
(
inout
)
::
o_info
!type(ord_infotype), intent(inout) :: ord_info
type
(
v_infotype
),
intent
(
inout
)
::
v_info
type
(
det_infotype
),
intent
(
inout
)
::
det_info
type
(
ener_infotype
),
intent
(
inout
)
::
ener_info
type
(
int_infotype
),
intent
(
inout
)
::
int_info
type
(
david_infotype
),
intent
(
inout
)::
bdav_info
type
(
sym_infotype
),
intent
(
inout
)
::
sym_info
!!$============================================================
!!$ -------- Code ---------------------------------------------
!!$-----
!!$----- Initialisations
!!$-----
! g_info
g_info
%
nelact
=
0
g_info
%
nirrep
=
1
g_info
%
na
=
0
g_info
%
nb
=
0
!prog_info
call
init_prog
(
prog_info
)
! o_info
o_info
%
norb_gel
(:)
=
0
o_info
%
norb_occ
(:)
=
0
o_info
%
norb_ligo
(:)
=
0
o_info
%
norb_act
(:)
=
0
o_info
%
norb_ligv
(:)
=
0
o_info
%
norb_virt
(:)
=
0
o_info
%
norb_del
(:)
=
0
o_info
%
norb
(:,:)
=
0
o_info
%
ngel
=
0
o_info
%
nocc
=
0
o_info
%
nligo
=
0
o_info
%
nact
=
0
o_info
%
nligv
=
0
o_info
%
nvirt
=
0
o_info
%
ndel
=
0
o_info
%
ntot
=
0
!ord_info
! v_info
v_info
%
stot
=
1
v_info
%
sz
=
0
v_info
%
vec_irrep
=
1
v_info
%
nvec
=
1
v_info
%
ncfspref0
=
0
!> @todo check if 0 or 1
! det_info
det_info
%
nref0
=
1
det_info
%
nref1
=
0
det_info
%
ndetM
=
0
det_info
%
ndetcaslm
=
0
det_info
%
ndet
=
1
det_info
%
ndet1
=
0
det_info
%
nmonoref0
=
0
det_info
%
ndiref0
=
0
!sym_info
sym_info
%
iChTb
(:,:)
=
0
sym_info
%
iIrTb
(:,:)
=
0
! int_info
int_info
%
n_1int
=
0
int_info
%
n_oooo
=
0
int_info
%
n_aaaa
=
0
int_info
%
n_aaao
=
0
!int_info%n_aoaa = 0
int_info
%
n_aaoo
=
0
int_info
%
n_aoao
=
0
int_info
%
n_aooo
=
0
int_info
%
n_vooo
=
0
int_info
%
n_vaoo
=
0
int_info
%
n_voao
=
0
int_info
%
n_vaao
=
0
int_info
%
n_voaa
=
0
int_info
%
n_vaaa
=
0
int_info
%
n_vvoo
=
0
int_info
%
n_vovo
=
0
int_info
%
n_vvao
=
0
int_info
%
n_vavo
=
0
!int_info%n_vova = 0
int_info
%
n_vvaa
=
0
int_info
%
n_vava
=
0
int_info
%
n_vvvo
=
0
int_info
%
n_vvva
=
0
int_info
%
n_vvvv
=
0
int_info
%
n_gint
=
0
int_info
%
n_2int
=
0
int_info
%
nintkind
=
0
int_info
%
CASS_nintkind
=
21
allocate
(
int_info
%
CASS_intkind
(
int_info
%
CASS_nintkind
))
int_info
%
CASS_intkind
(:)
&
=
(/
'fock'
,
'aaaa'
,
'aaao'
,
'vaaa'
,
'aaoo'
,
'vaao'
,
'vvaa'
,
'vaoo'
,
&
'vvao'
,
'vvoo'
,
'vava'
,
'vvvo'
,
'vvva'
,
'vvvv'
,
'oooo'
,
'vovo'
,
'aooo'
,
'vavo'
,&
'vooo'
,
'aoao'
,
'voao'
/)
! ener_info
ener_info
%
potnuc
=
0.d0
ener_info
%
Ecoeur
=
0.d0
! bdav_info
bdav_info
%
Sizeheff
=
10
bdav_info
%
NitDavid
=
100
bdav_info
%
tol_orth
=
1.d-15
bdav_info
%
tol_norm
=
1.d-12
End
Subroutine
init
subroutine
init_prog
(
prog_info
)
use
info
implicit
none
type
(
prog_infotype
),
intent
(
inout
)
::
prog_info
! prog_info
prog_info
%
Yprefix
=
.false.
prog_info
%
iprint
=
0
prog_info
%
print_det
=
.false.
prog_info
%
prt_cipci
=
.false.
prog_info
%
methodAct
=
'SAS'
prog_info
%
methodExc
=
'S'
prog_info
%
method
=
'SAS+S'
prog_info
%
prefix
=
' '
prog_info
%
restart
=
.false.
prog_info
%
nb_cpu
=
1
prog_info
%
id_cpu
=
0
prog_info
%
nb_thread
=
1
prog_info
%
lexplicit
=
.false.
prog_info
%
lreadHmat
=
.false.
prog_info
%
idiag
=
1
end
subroutine
init_prog
src/init_prop.F90
deleted
100644 → 0
View file @
4f1561e8
!!-------------------------------------------------------
!!---- Relaxed Selected Excitation (RelaxSE)
!!-------------------------------------------------------
!!---- This file is part of RelaxSE
!!----
!!---- The RelaxSE project is distributed under LGPL. In agreement with the
!!---- Intergovernmental Convention of the ILL, this software cannot be used
!!---- in military applications.
!!----
!!---- Copyright (C) 2016-2021 Institut Laue-Langevin (ILL), Grenoble, FRANCE
!!---- Institut Neel - CNRS-UPR2940 (CNRS), Grenoble, FRANCE
!!----
!!---- Authors: Elisa REBOLINI (ILL) rebolini@ill.fr
!!---- Marie-Bernadette LEPETIT (CNRS) Marie-Bernadette.Lepetit@neel.cnrs.fr
!!----
!!---- RelaxSE is free software; you can redistribute it and/or
!!---- modify it under the terms of the GNU Lesser General Public
!!---- License as published by the Free Software Foundation; either
!!---- version 3.0 of the License, or (at your option) any later version.
!!----
!!---- RelaxSE is distributed in the hope that it will be useful,
!!---- but WITHOUT ANY WARRANTY; without even the implied warranty of
!!---- MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
!!---- Lesser General Public License for more details.
!!----
!!---- You should have received a copy of the GNU Lesser General Public
!!---- License along with this library; if not, see <http://www.gnu.org/licenses/>.
!!----
subroutine
init_prop
(
g_info
,
prog_info
,
o_info
,
v_info
,
det_info
,
sym_info
,
prop_info
)
!!$ Initialisation des variables
!!$ -------- Donness globales ---------------------------------
use
dimensions
use
info
use
info_prop
use
typedet
! use deter
!!$ -------- Donnes locales -----------------------------------
implicit
none
type
(
g_infotype
),
intent
(
inout
)
::
g_info
type
(
prog_infotype
),
intent
(
out
)
::
prog_info
type
(
o_infotype
),
intent
(
inout
)
::
o_info
type
(
v_infotype
),
intent
(
inout
)
::
v_info
type
(
det_infotype
),
intent
(
inout
)
::
det_info
type
(
sym_infotype
),
intent
(
inout
)
::
sym_info
type
(
prop_infotype
),
intent
(
inout
)
::
prop_info
!!$============================================================
!!$ -------- Code ---------------------------------------------
!!$-----
!!$----- Initialisations
!!$-----
! g_info
g_info
%
nelact
=
0
g_info
%
nirrep
=
1
g_info
%
na
=
0
g_info
%
nb
=
0
!prog_info
call
init_prog
(
prog_info
)
! o_info
o_info
%
norb_gel
(:)
=
0
o_info
%
norb_occ
(:)
=
0
o_info
%
norb_ligo
(:)
=
0
o_info
%
norb_act
(:)
=
0
o_info
%
norb_ligv
(:)
=
0
o_info
%
norb_virt
(:)
=
0
o_info
%
norb_del
(:)
=
0
o_info
%
norb
(:,:)
=
0
o_info
%
ngel
=
0
o_info
%
nocc
=
0
o_info
%
nligo
=
0
o_info
%
nact
=
0
o_info
%
nligv
=
0
o_info
%
nvirt
=
0
o_info
%
ndel
=
0
o_info
%
ntot
=
0
! v_info
v_info
%
stot
=
1
v_info
%
sz
=
0
v_info
%
vec_irrep
=
1
v_info
%
nvec
=
1
v_info
%
ncfspref0
=
0
!> @todo check if 0 or 1
! det_info
det_info
%
nref0
=
1
det_info
%
nref1
=
0
det_info
%
ndetM
=
0
det_info
%
ndetcaslm
=
0
det_info
%
ndet
=
1
det_info
%
ndet1
=
0
det_info
%
nmonoref0
=
0
det_info
%
ndiref0
=
0
!sym_info
sym_info
%
iChTb
(:,:)
=
0
sym_info
%
iIrTb
(:,:)
=
0
!prop_info
prop_info
%
nprop
=
0
prop_info
%
whichprop
(
1
:
nprop_max
)
=
"xxxxx"
End
Subroutine
init_prop
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