diff --git a/cmake/RelaxSE_prop.cmake b/cmake/RelaxSE_prop.cmake
index e4619504b8f6c5cb2b727d0e483ca5828ac9d7be..b55dd9cb632bf0f560e0a4844b5817d48ceff995 100644
--- a/cmake/RelaxSE_prop.cmake
+++ b/cmake/RelaxSE_prop.cmake
@@ -2,7 +2,7 @@ set(RELAXSE_SOURCES_prop
src/proprietes.F90
src/lect_data_prop.F90
src/def_files_prop.F90
- src/init_prop.F90
+# src/init_prop.F90
src/info_prop.F90
)
diff --git a/src/def_files.F90 b/src/def_files.F90
index e4719d54f3159c005df241a6e519dc463cb5369a..2e0955438f94a08dc0379369df3fdb7c0b0a79d3 100644
--- a/src/def_files.F90
+++ b/src/def_files.F90
@@ -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
diff --git a/src/info_prop.F90 b/src/info_prop.F90
index e36d78098fc2e204d09c5d636951070aa05c6e12..68bb3cfc52820baf6270666dc3d3d6a33b3e629f 100644
--- a/src/info_prop.F90
+++ b/src/info_prop.F90
@@ -30,6 +30,8 @@
Module Info_prop
use dimensions
+ use info
+ use typedet
implicit none
type, public :: prop_infotype
@@ -41,4 +43,77 @@ Module Info_prop
Real (KIND=kd_dble) :: seuilcoef
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
+!!$-----
+ ! g_info
+ g_info%nelact = 0
+ g_info%nirrep = 1
+ g_info%na = 0
+ g_info%nb = 0
+
+ !prog_info
+ call init_prog(prog_info)
+
+ ! o_info
+ o_info%norb_gel(:) = 0
+ o_info%norb_occ(:) = 0
+ o_info%norb_ligo(:) = 0
+ o_info%norb_act(:) = 0
+ o_info%norb_ligv(:) = 0
+ o_info%norb_virt(:) = 0
+ o_info%norb_del(:) = 0
+ o_info%norb(:,:) = 0
+ o_info%ngel = 0
+ o_info%nocc = 0
+ o_info%nligo= 0
+ o_info%nact = 0
+ o_info%nligv= 0
+ o_info%nvirt= 0
+ o_info%ndel = 0
+ o_info%ntot = 0
+
+ ! v_info
+ v_info%stot = 1
+ v_info%sz = 0
+ v_info%vec_irrep = 1
+ v_info%nvec = 1
+ v_info%ncfspref0 = 0 !> @todo check if 0 or 1
+
+ ! det_info
+ det_info%nref0 = 1
+ det_info%nref1 = 0
+ det_info%ndetM = 0
+ det_info%ndetcaslm = 0
+ det_info%ndet = 1
+ det_info%ndet1 = 0
+ det_info%nmonoref0 = 0
+ det_info%ndiref0 = 0
+
+ !sym_info
+ sym_info%iChTb(:,:) = 0
+ sym_info%iIrTb(:,:) = 0
+
+ !prop_info
+ prop_info%nprop = 0
+ prop_info%whichprop(1:nprop_max) = "xxxxx"
+
+ End Subroutine init_prop
+
end Module Info_prop
diff --git a/src/init.F90 b/src/init.F90
deleted file mode 100644
index 929afdc3afd56e65bc46316e5fcd8d333d33ae31..0000000000000000000000000000000000000000
--- a/src/init.F90
+++ /dev/null
@@ -1,150 +0,0 @@
-
-subroutine init(g_info, prog_info, o_info, v_info, &
- det_info, ener_info, int_info, bdav_info, sym_info)
-!!$ 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
diff --git a/src/init_prop.F90 b/src/init_prop.F90
deleted file mode 100644
index 51d4c92132f23f62ca7a6a7571c9b1f699859ee1..0000000000000000000000000000000000000000
--- a/src/init_prop.F90
+++ /dev/null
@@ -1,157 +0,0 @@
-!!-------------------------------------------------------
-!!---- 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
-!!$-----
- ! g_info
- g_info%nelact = 0
- g_info%nirrep = 1
- g_info%na = 0
- g_info%nb = 0
-
- !prog_info
- call init_prog(prog_info)
-
- ! o_info
- o_info%norb_gel(:) = 0
- o_info%norb_occ(:) = 0
- o_info%norb_ligo(:) = 0
- o_info%norb_act(:) = 0
- o_info%norb_ligv(:) = 0
- o_info%norb_virt(:) = 0
- o_info%norb_del(:) = 0
- o_info%norb(:,:) = 0
- o_info%ngel = 0
- o_info%nocc = 0
- o_info%nligo= 0
- o_info%nact = 0
- o_info%nligv= 0
- o_info%nvirt= 0
- o_info%ndel = 0
- o_info%ntot = 0
-
- ! v_info
- v_info%stot = 1
- v_info%sz = 0
- v_info%vec_irrep = 1
- v_info%nvec = 1
- v_info%ncfspref0 = 0 !> @todo check if 0 or 1
-
- ! det_info
- det_info%nref0 = 1
- det_info%nref1 = 0
- det_info%ndetM = 0
- det_info%ndetcaslm = 0
- det_info%ndet = 1
- det_info%ndet1 = 0
- det_info%nmonoref0 = 0
- det_info%ndiref0 = 0
-
- !sym_info
- sym_info%iChTb(:,:) = 0
- sym_info%iIrTb(:,:) = 0
-
- !prop_info
- prop_info%nprop = 0
- prop_info%whichprop(1:nprop_max) = "xxxxx"
-
- End Subroutine init_prop
-
-
-
- !$============================================================
- !> @brief Read int_info types in binary file
- !> @author MBL
- !> @date juin 2021
- !> @param
- !> @param
- !$============================================================
- subroutine lire_intinfo(iunit,int_info)
- use info
- Implicit none
- type(int_infotype), intent(out) :: int_info
- integer, intent(in) :: iunit
-
- read(iunit) int_info%n_1int, &
- int_info%n_oooo , &
- int_info%n_aaaa , &
- int_info%n_aaao , &
- int_info%n_aaoo , &
- int_info%n_aoao , &
- int_info%n_aooo , &
- int_info%n_vooo , &
- int_info%n_vaoo , &
- int_info%n_voao , &
- int_info%n_vaao , &
- int_info%n_voaa , &
- int_info%n_vaaa , &
- int_info%n_vvoo , &
- int_info%n_vovo , &
- int_info%n_vvao , &
- int_info%n_vavo , &
- int_info%n_vvaa , &
- int_info%n_vava , &
- int_info%n_vvvo , &
- int_info%n_vvva , &
- int_info%n_vvvv , &
- int_info%n_gint , &
- int_info%n_2int , &
- int_info%nintkind , &
- int_info%CASS_nintkind
-
- read(iunit) int_info%CASS_intkind(1:int_info%CASS_nintkind)
-
-
- end subroutine lire_intinfo
-
-
-
diff --git a/src/prop.F90 b/src/prop.F90
index 2402871a27b64910522f361f4e70c2ce1d3201df..ba703360db8aaf9be43a6a2909f1289a98e7e0e9 100644
--- a/src/prop.F90
+++ b/src/prop.F90
@@ -150,10 +150,10 @@ Program proprietes
!!$-----
if (prog_info%methodAct.eq.'cas') then
det_info%nref0 = comb(o_info%nact,g_info%na) * comb(o_info%nact,g_info%nb)
- call deter_init(ref0, det_info%nref0)
+ call deter_init(ref0, det_info%nref0)
call gener_cas(ref0, prog_info, det_info, g_info, o_info)
else
- call deter_init(ref0, det_info%nref0)
+ call deter_init(ref0, det_info%nref0)
call lect_ref0(ref0, prog_info, det_info, g_info, o_info, v_info)
end if
if (prog_info%id_cpu.eq.0) flush(f_output)