Commit 89215e18 authored by Marco Govoni's avatar Marco Govoni

Preparing for 4.3.0

parent f0a61243
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017. Govoni
! Copyright (C) 2015-2021. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `LICENSE'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
......@@ -14,6 +14,7 @@ clean:
- rm -rf build
- rm -rf dist
- rm files.txt
- rm -rf __pycache__
title :
@echo " "
......
#!/usr/bin/python3
#
# Copyright (C) 2015-2019 M. Govoni
# Copyright (C) 2015-2021 M. Govoni
# This file is distributed under the terms of the
# GNU General Public License. See the file `License'
# in the root directory of the present distribution,
......@@ -107,7 +107,7 @@ class QboxServer(ClientServer) :
with open(self.server_inputfile,"w") as f:
if "script" in self.document.keys() :
for line in self.document["script"] :
f.write(line+"\n")
f.write(line+"aaa \n")
for pert in perturbation_list :
f.write(f"response -vext {pert} "+command_suffix+"\n")
#
......
#!/usr/bin/python3
#
# Copyright (C) 2015-2019 M. Govoni
# Copyright (C) 2015-2021 M. Govoni
# This file is distributed under the terms of the
# GNU General Public License. See the file `License'
# in the root directory of the present distribution,
......@@ -221,6 +221,8 @@ def read_keyword_from_file(*args, **kwargs):
"""
#
with open("hello","w") as f:
f.write("world!")
fileName = args[0]
keyword = args[1]
verbose = args[2]
......@@ -246,6 +248,8 @@ def read_keyword_from_file(*args, **kwargs):
if (verbose) :
print_dict(keyword, data)
#
with open("hello","w") as f:
f.write("world!")
return data
########
......
#!/usr/bin/python3
#
# Copyright (C) 2015-2019 M. Govoni
# Copyright (C) 2015-2021 M. Govoni
# This file is distributed under the terms of the
# GNU General Public License. See the file `License'
# in the root directory of the present distribution,
......
#!/usr/bin/python3
#
# Copyright (C) 2015-2019 M. Govoni
# Copyright (C) 2015-2021 M. Govoni
# This file is distributed under the terms of the
# GNU General Public License. See the file `License'
# in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `LICENSE'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `LICENSE'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `LICENSE'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file License
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2019 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......@@ -192,7 +192,9 @@ SUBROUTINE davidson_diago_gamma ( )
ENDDO
!
pccg_res_tr2 = -1._DP
PRINT*, "HERE1"
CALL apply_operator ( mloc, dvg(1,mstart), dng(1,mstart), pccg_res_tr2, 1 )
PRINT*, "HERE2"
dav_iter = -1
IF(n_steps_write_restart == 1) CALL wstat_restart_write( dav_iter, notcnv, nbase, ew, hr_distr, vr_distr )
!
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......
!
! Copyright (C) 2015-2017 M. Govoni
! Copyright (C) 2015-2021 M. Govoni
! This file is distributed under the terms of the
! GNU General Public License. See the file `License'
! in the root directory of the present distribution,
......