mirror of https://github.com/triqs/dft_tools
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24 Commits
Author | SHA1 | Date |
---|---|---|
Markus Aichhorn | e382b0a357 | |
Alexander Hampel | a56872c277 | |
Nils Wentzell | 7d1b16136f | |
Nils Wentzell | 750651283f | |
Nils Wentzell | 4a2ee146aa | |
Nils Wentzell | 762435cf0b | |
Manuel Zingl | ef74ea30b8 | |
Nils Wentzell | 9bca12d1ea | |
Manuel | 2d491050cc | |
Manuel | 9839dcdf9e | |
Nils Wentzell | 1ececb7a4b | |
Nils Wentzell | 3807534ef8 | |
Manuel | f0f998616e | |
Manuel | 7946e548a2 | |
Manuel | 5bb1d34459 | |
aichhorn | 10e0143413 | |
aichhorn | ba47c6a206 | |
aichhorn | d70b74831a | |
aichhorn | 06273aff93 | |
Nils Wentzell | fdc34c4d06 | |
Manuel | 64d9215dd0 | |
Manuel Zingl | 2fea75133b | |
egcpvanloon | ac33d05faf | |
Dylan Simon | 876f1a27f2 |
|
@ -0,0 +1,45 @@
|
|||
---
|
||||
name: Bug report
|
||||
about: Create a report to help us improve
|
||||
title: Bug report
|
||||
labels: bug
|
||||
|
||||
---
|
||||
|
||||
### Prerequisites
|
||||
|
||||
* Please check that a similar issue isn't already filed: https://github.com/issues?q=is%3Aissue+user%3Atriqs
|
||||
|
||||
### Description
|
||||
|
||||
[Description of the issue]
|
||||
|
||||
### Steps to Reproduce
|
||||
|
||||
1. [First Step]
|
||||
2. [Second Step]
|
||||
3. [and so on...]
|
||||
|
||||
or paste a minimal code example to reproduce the issue.
|
||||
|
||||
**Expected behavior:** [What you expect to happen]
|
||||
|
||||
**Actual behavior:** [What actually happens]
|
||||
|
||||
### Versions
|
||||
|
||||
Please provide the application version that you used.
|
||||
|
||||
You can get this information from copy and pasting the output of
|
||||
```bash
|
||||
python -c "from app4triqs.version import *; show_version(); show_git_hash();"
|
||||
```
|
||||
from the command line. Also, please include the OS you are running and its version.
|
||||
|
||||
### Formatting
|
||||
|
||||
Please use markdown in your issue message. A useful summary of commands can be found [here](https://guides.github.com/pdfs/markdown-cheatsheet-online.pdf).
|
||||
|
||||
### Additional Information
|
||||
|
||||
Any additional information, configuration or data that might be necessary to reproduce the issue.
|
|
@ -0,0 +1,23 @@
|
|||
---
|
||||
name: Feature request
|
||||
about: Suggest an idea for this project
|
||||
title: Feature request
|
||||
labels: feature
|
||||
|
||||
---
|
||||
|
||||
### Summary
|
||||
|
||||
One paragraph explanation of the feature.
|
||||
|
||||
### Motivation
|
||||
|
||||
Why is this feature of general interest?
|
||||
|
||||
### Implementation
|
||||
|
||||
What user interface do you suggest?
|
||||
|
||||
### Formatting
|
||||
|
||||
Please use markdown in your issue message. A useful summary of commands can be found [here](https://guides.github.com/pdfs/markdown-cheatsheet-online.pdf).
|
|
@ -0,0 +1,9 @@
|
|||
Markus Aichhorn
|
||||
Michel Ferrero
|
||||
Gernot Kraberger
|
||||
Olivier Parcollet
|
||||
Oleg Peil
|
||||
Leonid Poyurovskiy
|
||||
Dylan Simon
|
||||
Nils Wentzell
|
||||
Manuel Zingl
|
|
@ -15,7 +15,7 @@ message( STATUS "-------- BUILD-TYPE: ${CMAKE_BUILD_TYPE} --------")
|
|||
set(BUILD_SHARED_LIBS ON)
|
||||
|
||||
# Load TRIQS and Cpp2Py
|
||||
find_package(TRIQS 2.1 REQUIRED)
|
||||
find_package(TRIQS 2.2 REQUIRED)
|
||||
find_package(Cpp2Py 1.6 REQUIRED)
|
||||
|
||||
if (NOT ${TRIQS_WITH_PYTHON_SUPPORT})
|
||||
|
@ -31,8 +31,8 @@ message(STATUS "-------- CMAKE_INSTALL_PREFIX: ${CMAKE_INSTALL_PREFIX} ---------
|
|||
|
||||
# Define the dft_tools version numbers and get the git hash
|
||||
set(DFT_TOOLS_VERSION_MAJOR 2)
|
||||
set(DFT_TOOLS_VERSION_MINOR 1)
|
||||
set(DFT_TOOLS_VERSION_PATCH 0)
|
||||
set(DFT_TOOLS_VERSION_MINOR 2)
|
||||
set(DFT_TOOLS_VERSION_PATCH 1)
|
||||
set(DFT_TOOLS_VERSION ${DFT_TOOLS_VERSION_MAJOR}.${DFT_TOOLS_VERSION_MINOR}.${DFT_TOOLS_VERSION_PATCH})
|
||||
triqs_get_git_hash_of_source_dir(DFT_TOOLS_GIT_HASH)
|
||||
message(STATUS "Dft_tools version : ${DFT_TOOLS_VERSION}")
|
||||
|
@ -97,7 +97,7 @@ if(BUILD_DEBIAN_PACKAGE)
|
|||
SET(CPACK_PACKAGE_VERSION ${DFT_TOOLS_VERSION})
|
||||
SET(CPACK_PACKAGE_CONTACT "https://github.com/TRIQS/dft_tools")
|
||||
EXECUTE_PROCESS(COMMAND dpkg --print-architecture OUTPUT_VARIABLE CMAKE_DEBIAN_PACKAGE_ARCHITECTURE OUTPUT_STRIP_TRAILING_WHITESPACE)
|
||||
SET(CPACK_DEBIAN_PACKAGE_DEPENDS "triqs (>= 2.1)")
|
||||
SET(CPACK_DEBIAN_PACKAGE_DEPENDS "triqs (>= 2.2)")
|
||||
SET(CPACK_DEBIAN_PACKAGE_CONFLICTS "dft_tools")
|
||||
SET(CPACK_DEBIAN_PACKAGE_SHLIBDEPS ON)
|
||||
SET(CPACK_DEBIAN_PACKAGE_GENERATE_SHLIBS ON)
|
||||
|
|
|
@ -0,0 +1,674 @@
|
|||
GNU GENERAL PUBLIC LICENSE
|
||||
Version 3, 29 June 2007
|
||||
|
||||
Copyright (C) 2007 Free Software Foundation, Inc. <http://fsf.org/>
|
||||
Everyone is permitted to copy and distribute verbatim copies
|
||||
of this license document, but changing it is not allowed.
|
||||
|
||||
Preamble
|
||||
|
||||
The GNU General Public License is a free, copyleft license for
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||||
software and other kinds of works.
|
||||
|
||||
The licenses for most software and other practical works are designed
|
||||
to take away your freedom to share and change the works. By contrast,
|
||||
the GNU General Public License is intended to guarantee your freedom to
|
||||
share and change all versions of a program--to make sure it remains free
|
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software for all its users. We, the Free Software Foundation, use the
|
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GNU General Public License for most of our software; it applies also to
|
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any other work released this way by its authors. You can apply it to
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When we speak of free software, we are referring to freedom, not
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To protect your rights, we need to prevent others from denying you
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For example, if you distribute copies of such a program, whether
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Developers that use the GNU GPL protect your rights with two steps:
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The precise terms and conditions for copying, distribution and
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||||
TERMS AND CONDITIONS
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|
||||
0. Definitions.
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"This License" refers to version 3 of the GNU General Public License.
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||||
suffice to ensure that the continued functioning of the modified object
|
||||
code is in no case prevented or interfered with solely because
|
||||
modification has been made.
|
||||
|
||||
If you convey an object code work under this section in, or with, or
|
||||
specifically for use in, a User Product, and the conveying occurs as
|
||||
part of a transaction in which the right of possession and use of the
|
||||
User Product is transferred to the recipient in perpetuity or for a
|
||||
fixed term (regardless of how the transaction is characterized), the
|
||||
Corresponding Source conveyed under this section must be accompanied
|
||||
by the Installation Information. But this requirement does not apply
|
||||
if neither you nor any third party retains the ability to install
|
||||
modified object code on the User Product (for example, the work has
|
||||
been installed in ROM).
|
||||
|
||||
The requirement to provide Installation Information does not include a
|
||||
requirement to continue to provide support service, warranty, or updates
|
||||
for a work that has been modified or installed by the recipient, or for
|
||||
the User Product in which it has been modified or installed. Access to a
|
||||
network may be denied when the modification itself materially and
|
||||
adversely affects the operation of the network or violates the rules and
|
||||
protocols for communication across the network.
|
||||
|
||||
Corresponding Source conveyed, and Installation Information provided,
|
||||
in accord with this section must be in a format that is publicly
|
||||
documented (and with an implementation available to the public in
|
||||
source code form), and must require no special password or key for
|
||||
unpacking, reading or copying.
|
||||
|
||||
7. Additional Terms.
|
||||
|
||||
"Additional permissions" are terms that supplement the terms of this
|
||||
License by making exceptions from one or more of its conditions.
|
||||
Additional permissions that are applicable to the entire Program shall
|
||||
be treated as though they were included in this License, to the extent
|
||||
that they are valid under applicable law. If additional permissions
|
||||
apply only to part of the Program, that part may be used separately
|
||||
under those permissions, but the entire Program remains governed by
|
||||
this License without regard to the additional permissions.
|
||||
|
||||
When you convey a copy of a covered work, you may at your option
|
||||
remove any additional permissions from that copy, or from any part of
|
||||
it. (Additional permissions may be written to require their own
|
||||
removal in certain cases when you modify the work.) You may place
|
||||
additional permissions on material, added by you to a covered work,
|
||||
for which you have or can give appropriate copyright permission.
|
||||
|
||||
Notwithstanding any other provision of this License, for material you
|
||||
add to a covered work, you may (if authorized by the copyright holders of
|
||||
that material) supplement the terms of this License with terms:
|
||||
|
||||
a) Disclaiming warranty or limiting liability differently from the
|
||||
terms of sections 15 and 16 of this License; or
|
||||
|
||||
b) Requiring preservation of specified reasonable legal notices or
|
||||
author attributions in that material or in the Appropriate Legal
|
||||
Notices displayed by works containing it; or
|
||||
|
||||
c) Prohibiting misrepresentation of the origin of that material, or
|
||||
requiring that modified versions of such material be marked in
|
||||
reasonable ways as different from the original version; or
|
||||
|
||||
d) Limiting the use for publicity purposes of names of licensors or
|
||||
authors of the material; or
|
||||
|
||||
e) Declining to grant rights under trademark law for use of some
|
||||
trade names, trademarks, or service marks; or
|
||||
|
||||
f) Requiring indemnification of licensors and authors of that
|
||||
material by anyone who conveys the material (or modified versions of
|
||||
it) with contractual assumptions of liability to the recipient, for
|
||||
any liability that these contractual assumptions directly impose on
|
||||
those licensors and authors.
|
||||
|
||||
All other non-permissive additional terms are considered "further
|
||||
restrictions" within the meaning of section 10. If the Program as you
|
||||
received it, or any part of it, contains a notice stating that it is
|
||||
governed by this License along with a term that is a further
|
||||
restriction, you may remove that term. If a license document contains
|
||||
a further restriction but permits relicensing or conveying under this
|
||||
License, you may add to a covered work material governed by the terms
|
||||
of that license document, provided that the further restriction does
|
||||
not survive such relicensing or conveying.
|
||||
|
||||
If you add terms to a covered work in accord with this section, you
|
||||
must place, in the relevant source files, a statement of the
|
||||
additional terms that apply to those files, or a notice indicating
|
||||
where to find the applicable terms.
|
||||
|
||||
Additional terms, permissive or non-permissive, may be stated in the
|
||||
form of a separately written license, or stated as exceptions;
|
||||
the above requirements apply either way.
|
||||
|
||||
8. Termination.
|
||||
|
||||
You may not propagate or modify a covered work except as expressly
|
||||
provided under this License. Any attempt otherwise to propagate or
|
||||
modify it is void, and will automatically terminate your rights under
|
||||
this License (including any patent licenses granted under the third
|
||||
paragraph of section 11).
|
||||
|
||||
However, if you cease all violation of this License, then your
|
||||
license from a particular copyright holder is reinstated (a)
|
||||
provisionally, unless and until the copyright holder explicitly and
|
||||
finally terminates your license, and (b) permanently, if the copyright
|
||||
holder fails to notify you of the violation by some reasonable means
|
||||
prior to 60 days after the cessation.
|
||||
|
||||
Moreover, your license from a particular copyright holder is
|
||||
reinstated permanently if the copyright holder notifies you of the
|
||||
violation by some reasonable means, this is the first time you have
|
||||
received notice of violation of this License (for any work) from that
|
||||
copyright holder, and you cure the violation prior to 30 days after
|
||||
your receipt of the notice.
|
||||
|
||||
Termination of your rights under this section does not terminate the
|
||||
licenses of parties who have received copies or rights from you under
|
||||
this License. If your rights have been terminated and not permanently
|
||||
reinstated, you do not qualify to receive new licenses for the same
|
||||
material under section 10.
|
||||
|
||||
9. Acceptance Not Required for Having Copies.
|
||||
|
||||
You are not required to accept this License in order to receive or
|
||||
run a copy of the Program. Ancillary propagation of a covered work
|
||||
occurring solely as a consequence of using peer-to-peer transmission
|
||||
to receive a copy likewise does not require acceptance. However,
|
||||
nothing other than this License grants you permission to propagate or
|
||||
modify any covered work. These actions infringe copyright if you do
|
||||
not accept this License. Therefore, by modifying or propagating a
|
||||
covered work, you indicate your acceptance of this License to do so.
|
||||
|
||||
10. Automatic Licensing of Downstream Recipients.
|
||||
|
||||
Each time you convey a covered work, the recipient automatically
|
||||
receives a license from the original licensors, to run, modify and
|
||||
propagate that work, subject to this License. You are not responsible
|
||||
for enforcing compliance by third parties with this License.
|
||||
|
||||
An "entity transaction" is a transaction transferring control of an
|
||||
organization, or substantially all assets of one, or subdividing an
|
||||
organization, or merging organizations. If propagation of a covered
|
||||
work results from an entity transaction, each party to that
|
||||
transaction who receives a copy of the work also receives whatever
|
||||
licenses to the work the party's predecessor in interest had or could
|
||||
give under the previous paragraph, plus a right to possession of the
|
||||
Corresponding Source of the work from the predecessor in interest, if
|
||||
the predecessor has it or can get it with reasonable efforts.
|
||||
|
||||
You may not impose any further restrictions on the exercise of the
|
||||
rights granted or affirmed under this License. For example, you may
|
||||
not impose a license fee, royalty, or other charge for exercise of
|
||||
rights granted under this License, and you may not initiate litigation
|
||||
(including a cross-claim or counterclaim in a lawsuit) alleging that
|
||||
any patent claim is infringed by making, using, selling, offering for
|
||||
sale, or importing the Program or any portion of it.
|
||||
|
||||
11. Patents.
|
||||
|
||||
A "contributor" is a copyright holder who authorizes use under this
|
||||
License of the Program or a work on which the Program is based. The
|
||||
work thus licensed is called the contributor's "contributor version".
|
||||
|
||||
A contributor's "essential patent claims" are all patent claims
|
||||
owned or controlled by the contributor, whether already acquired or
|
||||
hereafter acquired, that would be infringed by some manner, permitted
|
||||
by this License, of making, using, or selling its contributor version,
|
||||
but do not include claims that would be infringed only as a
|
||||
consequence of further modification of the contributor version. For
|
||||
purposes of this definition, "control" includes the right to grant
|
||||
patent sublicenses in a manner consistent with the requirements of
|
||||
this License.
|
||||
|
||||
Each contributor grants you a non-exclusive, worldwide, royalty-free
|
||||
patent license under the contributor's essential patent claims, to
|
||||
make, use, sell, offer for sale, import and otherwise run, modify and
|
||||
propagate the contents of its contributor version.
|
||||
|
||||
In the following three paragraphs, a "patent license" is any express
|
||||
agreement or commitment, however denominated, not to enforce a patent
|
||||
(such as an express permission to practice a patent or covenant not to
|
||||
sue for patent infringement). To "grant" such a patent license to a
|
||||
party means to make such an agreement or commitment not to enforce a
|
||||
patent against the party.
|
||||
|
||||
If you convey a covered work, knowingly relying on a patent license,
|
||||
and the Corresponding Source of the work is not available for anyone
|
||||
to copy, free of charge and under the terms of this License, through a
|
||||
publicly available network server or other readily accessible means,
|
||||
then you must either (1) cause the Corresponding Source to be so
|
||||
available, or (2) arrange to deprive yourself of the benefit of the
|
||||
patent license for this particular work, or (3) arrange, in a manner
|
||||
consistent with the requirements of this License, to extend the patent
|
||||
license to downstream recipients. "Knowingly relying" means you have
|
||||
actual knowledge that, but for the patent license, your conveying the
|
||||
covered work in a country, or your recipient's use of the covered work
|
||||
in a country, would infringe one or more identifiable patents in that
|
||||
country that you have reason to believe are valid.
|
||||
|
||||
If, pursuant to or in connection with a single transaction or
|
||||
arrangement, you convey, or propagate by procuring conveyance of, a
|
||||
covered work, and grant a patent license to some of the parties
|
||||
receiving the covered work authorizing them to use, propagate, modify
|
||||
or convey a specific copy of the covered work, then the patent license
|
||||
you grant is automatically extended to all recipients of the covered
|
||||
work and works based on it.
|
||||
|
||||
A patent license is "discriminatory" if it does not include within
|
||||
the scope of its coverage, prohibits the exercise of, or is
|
||||
conditioned on the non-exercise of one or more of the rights that are
|
||||
specifically granted under this License. You may not convey a covered
|
||||
work if you are a party to an arrangement with a third party that is
|
||||
in the business of distributing software, under which you make payment
|
||||
to the third party based on the extent of your activity of conveying
|
||||
the work, and under which the third party grants, to any of the
|
||||
parties who would receive the covered work from you, a discriminatory
|
||||
patent license (a) in connection with copies of the covered work
|
||||
conveyed by you (or copies made from those copies), or (b) primarily
|
||||
for and in connection with specific products or compilations that
|
||||
contain the covered work, unless you entered into that arrangement,
|
||||
or that patent license was granted, prior to 28 March 2007.
|
||||
|
||||
Nothing in this License shall be construed as excluding or limiting
|
||||
any implied license or other defenses to infringement that may
|
||||
otherwise be available to you under applicable patent law.
|
||||
|
||||
12. No Surrender of Others' Freedom.
|
||||
|
||||
If conditions are imposed on you (whether by court order, agreement or
|
||||
otherwise) that contradict the conditions of this License, they do not
|
||||
excuse you from the conditions of this License. If you cannot convey a
|
||||
covered work so as to satisfy simultaneously your obligations under this
|
||||
License and any other pertinent obligations, then as a consequence you may
|
||||
not convey it at all. For example, if you agree to terms that obligate you
|
||||
to collect a royalty for further conveying from those to whom you convey
|
||||
the Program, the only way you could satisfy both those terms and this
|
||||
License would be to refrain entirely from conveying the Program.
|
||||
|
||||
13. Use with the GNU Affero General Public License.
|
||||
|
||||
Notwithstanding any other provision of this License, you have
|
||||
permission to link or combine any covered work with a work licensed
|
||||
under version 3 of the GNU Affero General Public License into a single
|
||||
combined work, and to convey the resulting work. The terms of this
|
||||
License will continue to apply to the part which is the covered work,
|
||||
but the special requirements of the GNU Affero General Public License,
|
||||
section 13, concerning interaction through a network will apply to the
|
||||
combination as such.
|
||||
|
||||
14. Revised Versions of this License.
|
||||
|
||||
The Free Software Foundation may publish revised and/or new versions of
|
||||
the GNU General Public License from time to time. Such new versions will
|
||||
be similar in spirit to the present version, but may differ in detail to
|
||||
address new problems or concerns.
|
||||
|
||||
Each version is given a distinguishing version number. If the
|
||||
Program specifies that a certain numbered version of the GNU General
|
||||
Public License "or any later version" applies to it, you have the
|
||||
option of following the terms and conditions either of that numbered
|
||||
version or of any later version published by the Free Software
|
||||
Foundation. If the Program does not specify a version number of the
|
||||
GNU General Public License, you may choose any version ever published
|
||||
by the Free Software Foundation.
|
||||
|
||||
If the Program specifies that a proxy can decide which future
|
||||
versions of the GNU General Public License can be used, that proxy's
|
||||
public statement of acceptance of a version permanently authorizes you
|
||||
to choose that version for the Program.
|
||||
|
||||
Later license versions may give you additional or different
|
||||
permissions. However, no additional obligations are imposed on any
|
||||
author or copyright holder as a result of your choosing to follow a
|
||||
later version.
|
||||
|
||||
15. Disclaimer of Warranty.
|
||||
|
||||
THERE IS NO WARRANTY FOR THE PROGRAM, TO THE EXTENT PERMITTED BY
|
||||
APPLICABLE LAW. EXCEPT WHEN OTHERWISE STATED IN WRITING THE COPYRIGHT
|
||||
HOLDERS AND/OR OTHER PARTIES PROVIDE THE PROGRAM "AS IS" WITHOUT WARRANTY
|
||||
OF ANY KIND, EITHER EXPRESSED OR IMPLIED, INCLUDING, BUT NOT LIMITED TO,
|
||||
THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR
|
||||
PURPOSE. THE ENTIRE RISK AS TO THE QUALITY AND PERFORMANCE OF THE PROGRAM
|
||||
IS WITH YOU. SHOULD THE PROGRAM PROVE DEFECTIVE, YOU ASSUME THE COST OF
|
||||
ALL NECESSARY SERVICING, REPAIR OR CORRECTION.
|
||||
|
||||
16. Limitation of Liability.
|
||||
|
||||
IN NO EVENT UNLESS REQUIRED BY APPLICABLE LAW OR AGREED TO IN WRITING
|
||||
WILL ANY COPYRIGHT HOLDER, OR ANY OTHER PARTY WHO MODIFIES AND/OR CONVEYS
|
||||
THE PROGRAM AS PERMITTED ABOVE, BE LIABLE TO YOU FOR DAMAGES, INCLUDING ANY
|
||||
GENERAL, SPECIAL, INCIDENTAL OR CONSEQUENTIAL DAMAGES ARISING OUT OF THE
|
||||
USE OR INABILITY TO USE THE PROGRAM (INCLUDING BUT NOT LIMITED TO LOSS OF
|
||||
DATA OR DATA BEING RENDERED INACCURATE OR LOSSES SUSTAINED BY YOU OR THIRD
|
||||
PARTIES OR A FAILURE OF THE PROGRAM TO OPERATE WITH ANY OTHER PROGRAMS),
|
||||
EVEN IF SUCH HOLDER OR OTHER PARTY HAS BEEN ADVISED OF THE POSSIBILITY OF
|
||||
SUCH DAMAGES.
|
||||
|
||||
17. Interpretation of Sections 15 and 16.
|
||||
|
||||
If the disclaimer of warranty and limitation of liability provided
|
||||
above cannot be given local legal effect according to their terms,
|
||||
reviewing courts shall apply local law that most closely approximates
|
||||
an absolute waiver of all civil liability in connection with the
|
||||
Program, unless a warranty or assumption of liability accompanies a
|
||||
copy of the Program in return for a fee.
|
||||
|
||||
END OF TERMS AND CONDITIONS
|
||||
|
||||
How to Apply These Terms to Your New Programs
|
||||
|
||||
If you develop a new program, and you want it to be of the greatest
|
||||
possible use to the public, the best way to achieve this is to make it
|
||||
free software which everyone can redistribute and change under these terms.
|
||||
|
||||
To do so, attach the following notices to the program. It is safest
|
||||
to attach them to the start of each source file to most effectively
|
||||
state the exclusion of warranty; and each file should have at least
|
||||
the "copyright" line and a pointer to where the full notice is found.
|
||||
|
||||
<one line to give the program's name and a brief idea of what it does.>
|
||||
Copyright (C) <year> <name of author>
|
||||
|
||||
This program is free software: you can redistribute it and/or modify
|
||||
it under the terms of the GNU General Public License as published by
|
||||
the Free Software Foundation, either version 3 of the License, or
|
||||
(at your option) any later version.
|
||||
|
||||
This program 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 General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License
|
||||
along with this program. If not, see <http://www.gnu.org/licenses/>.
|
||||
|
||||
Also add information on how to contact you by electronic and paper mail.
|
||||
|
||||
If the program does terminal interaction, make it output a short
|
||||
notice like this when it starts in an interactive mode:
|
||||
|
||||
<program> Copyright (C) <year> <name of author>
|
||||
This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'.
|
||||
This is free software, and you are welcome to redistribute it
|
||||
under certain conditions; type `show c' for details.
|
||||
|
||||
The hypothetical commands `show w' and `show c' should show the appropriate
|
||||
parts of the General Public License. Of course, your program's commands
|
||||
might be different; for a GUI interface, you would use an "about box".
|
||||
|
||||
You should also get your employer (if you work as a programmer) or school,
|
||||
if any, to sign a "copyright disclaimer" for the program, if necessary.
|
||||
For more information on this, and how to apply and follow the GNU GPL, see
|
||||
<http://www.gnu.org/licenses/>.
|
||||
|
||||
The GNU General Public License does not permit incorporating your program
|
||||
into proprietary programs. If your program is a subroutine library, you
|
||||
may consider it more useful to permit linking proprietary applications with
|
||||
the library. If this is what you want to do, use the GNU Lesser General
|
||||
Public License instead of this License. But first, please read
|
||||
<http://www.gnu.org/philosophy/why-not-lgpl.html>.
|
|
@ -5,18 +5,18 @@ def documentationPlatform = "ubuntu-clang"
|
|||
/* depend on triqs upstream branch/project */
|
||||
def triqsBranch = env.CHANGE_TARGET ?: env.BRANCH_NAME
|
||||
def triqsProject = '/TRIQS/triqs/' + triqsBranch.replaceAll('/', '%2F')
|
||||
/* whether to publish the results (disabled for template project) */
|
||||
def publish = !env.BRANCH_NAME.startsWith("PR-")
|
||||
/* whether to keep and publish the results */
|
||||
def keepInstall = !env.BRANCH_NAME.startsWith("PR-")
|
||||
|
||||
properties([
|
||||
disableConcurrentBuilds(),
|
||||
buildDiscarder(logRotator(numToKeepStr: '10', daysToKeepStr: '30')),
|
||||
pipelineTriggers([
|
||||
pipelineTriggers(keepInstall ? [
|
||||
upstream(
|
||||
threshold: 'SUCCESS',
|
||||
upstreamProjects: triqsProject
|
||||
)
|
||||
])
|
||||
] : [])
|
||||
])
|
||||
|
||||
/* map of all builds to run, populated below */
|
||||
|
@ -38,8 +38,7 @@ for (int i = 0; i < dockerPlatforms.size(); i++) {
|
|||
"""
|
||||
/* build and tag */
|
||||
def img = docker.build("flatironinstitute/${projectName}:${env.BRANCH_NAME}-${env.STAGE_NAME}", "--build-arg APPNAME=${projectName} --build-arg BUILD_DOC=${platform==documentationPlatform} .")
|
||||
if (!publish || platform != documentationPlatform) {
|
||||
/* but we don't need the tag so clean it up (except for documentation) */
|
||||
if (!keepInstall) {
|
||||
sh "docker rmi --no-prune ${img.imageName()}"
|
||||
}
|
||||
} }
|
||||
|
@ -59,7 +58,7 @@ for (int i = 0; i < osxPlatforms.size(); i++) {
|
|||
def srcDir = pwd()
|
||||
def tmpDir = pwd(tmp:true)
|
||||
def buildDir = "$tmpDir/build"
|
||||
def installDir = "$tmpDir/install"
|
||||
def installDir = keepInstall ? "${env.HOME}/install/${projectName}/${env.BRANCH_NAME}/${platform}" : "$tmpDir/install"
|
||||
def triqsDir = "${env.HOME}/install/triqs/${triqsBranch}/${platform}"
|
||||
dir(installDir) {
|
||||
deleteDir()
|
||||
|
@ -72,6 +71,8 @@ for (int i = 0; i < osxPlatforms.size(); i++) {
|
|||
"LIBRARY_PATH=$triqsDir/lib:${env.BREW}/lib",
|
||||
"CMAKE_PREFIX_PATH=$triqsDir/lib/cmake/triqs"]) {
|
||||
deleteDir()
|
||||
/* note: this is installing into the parent (triqs) venv (install dir), which is thus shared among apps and so not be completely safe */
|
||||
sh "pip install -r $srcDir/requirements.txt"
|
||||
sh "cmake $srcDir -DCMAKE_INSTALL_PREFIX=$installDir -DTRIQS_ROOT=$triqsDir"
|
||||
sh "make -j3"
|
||||
try {
|
||||
|
@ -89,12 +90,13 @@ for (int i = 0; i < osxPlatforms.size(); i++) {
|
|||
/****************** wrap-up */
|
||||
try {
|
||||
parallel platforms
|
||||
if (publish) { node("docker") {
|
||||
if (keepInstall) { node("docker") {
|
||||
/* Publish results */
|
||||
stage("publish") { timeout(time: 1, unit: 'HOURS') {
|
||||
stage("publish") { timeout(time: 5, unit: 'MINUTES') {
|
||||
def commit = sh(returnStdout: true, script: "git rev-parse HEAD").trim()
|
||||
def release = env.BRANCH_NAME == "master" || env.BRANCH_NAME == "unstable" || sh(returnStdout: true, script: "git describe --exact-match HEAD || true").trim()
|
||||
def workDir = pwd()
|
||||
lock('triqs_publish') {
|
||||
/* Update documention on gh-pages branch */
|
||||
dir("$workDir/gh-pages") {
|
||||
def subdir = "${projectName}/${env.BRANCH_NAME}"
|
||||
|
@ -108,22 +110,24 @@ try {
|
|||
git commit --author='Flatiron Jenkins <jenkins@flatironinstitute.org>' --allow-empty -m 'Generated documentation for ${subdir}' -m '${env.BUILD_TAG} ${commit}'
|
||||
"""
|
||||
// note: credentials used above don't work (need JENKINS-28335)
|
||||
sh "git push origin master || { git pull --rebase origin master && git push origin master ; }"
|
||||
sh "git push origin master"
|
||||
}
|
||||
/* Update docker repo submodule */
|
||||
if (release) { dir("$workDir/docker") { try {
|
||||
git(url: "ssh://git@github.com/TRIQS/docker.git", branch: env.BRANCH_NAME, credentialsId: "ssh", changelog: false)
|
||||
sh "test -d triqs_${projectName}"
|
||||
sh "echo '160000 commit ${commit}\ttriqs_${projectName}' | git update-index --index-info"
|
||||
sh """
|
||||
git commit --author='Flatiron Jenkins <jenkins@flatironinstitute.org>' --allow-empty -m 'Autoupdate ${projectName}' -m '${env.BUILD_TAG}'
|
||||
"""
|
||||
/* Update packaging repo submodule */
|
||||
if (release) { dir("$workDir/packaging") { try {
|
||||
git(url: "ssh://git@github.com/TRIQS/packaging.git", branch: env.BRANCH_NAME, credentialsId: "ssh", changelog: false)
|
||||
// note: credentials used above don't work (need JENKINS-28335)
|
||||
sh "git push origin ${env.BRANCH_NAME} || { git pull --rebase origin ${env.BRANCH_NAME} && git push origin ${env.BRANCH_NAME} ; }"
|
||||
sh """#!/bin/bash -ex
|
||||
dir="${projectName}"
|
||||
[[ -d triqs_\$dir ]] && dir=triqs_\$dir || [[ -d \$dir ]]
|
||||
echo "160000 commit ${commit}\t\$dir" | git update-index --index-info
|
||||
git commit --author='Flatiron Jenkins <jenkins@flatironinstitute.org>' -m 'Autoupdate ${projectName}' -m '${env.BUILD_TAG}'
|
||||
git push origin ${env.BRANCH_NAME}
|
||||
"""
|
||||
} catch (err) {
|
||||
/* Ignore, non-critical -- might not exist on this branch */
|
||||
echo "Failed to update docker repo"
|
||||
echo "Failed to update packaging repo"
|
||||
} } }
|
||||
}
|
||||
} }
|
||||
} }
|
||||
} catch (err) {
|
||||
|
|
|
@ -0,0 +1,17 @@
|
|||
TRIQS: a Toolbox for Research in Interacting Quantum Systems
|
||||
|
||||
Copyright (C) 2013-2020 The Authors (c.f. AUTHORS.txt)
|
||||
Copyright (C) 2018-2020 The Simons Foundation
|
||||
|
||||
TRIQS is free software: you can redistribute it and/or modify it under the
|
||||
terms of the GNU General Public License as published by the Free Software
|
||||
Foundation, either version 3 of the License, or (at your option) any later
|
||||
version.
|
||||
|
||||
TRIQS 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 General Public License for more details.
|
||||
|
||||
You should have received a copy of the GNU General Public License along with
|
||||
TRIQS (in the file COPYING.txt in this directory). If not, see
|
||||
<http://www.gnu.org/licenses/>.
|
|
@ -4,12 +4,12 @@ Copyright (C) 2011-2013, M. Aichhorn, L. Pourovskii, V. Vildosola and C. Martins
|
|||
1. Documentation
|
||||
|
||||
You will find the documentation of this application under
|
||||
<http://ipht.cea.fr/triqs/applications/dft_tools/>.
|
||||
<https://triqs.github.io/dft_tools/>.
|
||||
|
||||
2. Installation
|
||||
|
||||
The installation steps are described in
|
||||
<http://ipht.cea.fr/triqs/applications/dft_tools/install.html>
|
||||
<https://triqs.github.io/dft_tools/2.1.x/install.html>
|
||||
|
||||
3. Version
|
||||
|
||||
|
|
|
@ -71,7 +71,7 @@ static const double small = 2.5e-2, tol = 1e-8;
|
|||
Returns corner contributions to the DOS of a band
|
||||
*/
|
||||
#ifdef __TETRA_ARRAY_VIEW
|
||||
array_view<double, 2> dos_tetra_weights_3d(array_view<double, 1> eigk, double en, array_view<long, 2> itt)
|
||||
array<double, 2> dos_tetra_weights_3d(array_view<double, 1> eigk, double en, array_view<long, 2> itt)
|
||||
#else
|
||||
array<double, 2> dos_tetra_weights_3d(array<double, 1> eigk, double en, array<long, 2> itt)
|
||||
#endif
|
||||
|
|
|
@ -28,7 +28,7 @@ using triqs::arrays::array_view;
|
|||
/// DOS of a band by analytical tetrahedron method
|
||||
///
|
||||
/// Returns corner weights for all tetrahedra for a given band and real energy.
|
||||
array_view<double, 2>
|
||||
array<double, 2>
|
||||
dos_tetra_weights_3d(array_view<double, 1> eigk, /// Band energies for each k-point
|
||||
double en, /// Energy at which DOS weights are to be calculated
|
||||
array_view<long, 2> itt /// Tetrahedra defined by k-point indices
|
||||
|
|
|
@ -1,3 +1,29 @@
|
|||
Version 2.2.1
|
||||
-------------
|
||||
|
||||
DFTTools Version 2.2.1 makes the application available
|
||||
through the Anaconda package manager. We adjust
|
||||
the install pages of the documentation accordingly.
|
||||
We provide a more detailed description of the changes below.
|
||||
|
||||
* Add a section on the Anaconda package to the install page
|
||||
* Add a LICENSE and AUTHORS file to the repository
|
||||
|
||||
|
||||
Version 2.2.0
|
||||
-------------
|
||||
|
||||
* Ensure that the chemical potential calculations results in a real number
|
||||
* Fix a bug in reading Wien2k optics files in SO/SP cases
|
||||
* Some clarifications in the documentation
|
||||
* Packaging/Jenkins/TRIQS/Installation adaptations
|
||||
|
||||
This is to a large extend a compatibility release against TRIQS version 2.2.0
|
||||
|
||||
Thanks to all commit-contributors (in alphabetical order):
|
||||
Markus Aichhorn, Dylan Simon, Erik van Loon, Nils Wentzell, Manuel Zingl
|
||||
|
||||
|
||||
Version 2.1.x (changes since 1.4)
|
||||
---------------------------------
|
||||
|
||||
|
@ -11,6 +37,8 @@ Version 2.1.x (changes since 1.4)
|
|||
* Multiple fixes of issues and bugs
|
||||
* Major updates and restructuring of documentation
|
||||
|
||||
|
||||
|
||||
Thanks to all commit-contributors (in alphabetical order):
|
||||
Markus Aichhorn, Gernot J. Kraberger, Olivier Parcollet, Oleg Peil, Hiroshi Shinaoka, Dylan Simon, Hugo U. R. Strand, Nils Wentzell, Manuel Zingl
|
||||
|
||||
|
|
|
@ -26,21 +26,20 @@ The orbital construction itself is done by the Fortran program
|
|||
:download:`TutorialDmftproj.pdf <images_scripts/TutorialDmftproj.pdf>`.
|
||||
Here we will only describe the basic steps.
|
||||
|
||||
Let us take the compound SrVO3, a commonly used
|
||||
example for DFT+DMFT calculations. The input file for
|
||||
:program:`dmftproj` looks like
|
||||
In the following, we use SrVO3 as an example to explain the
|
||||
input file :file:`case.indmftpr` for :program:`dmftproj`.
|
||||
A full tutorial on SrVO3 is available in the :ref:`SrVO3 tutorial <SrVO3>`.
|
||||
|
||||
.. literalinclude:: images_scripts/SrVO3.indmftpr
|
||||
.. literalinclude:: ../tutorials/images_scripts/SrVO3.indmftpr
|
||||
|
||||
The first three lines give the number of inequivalent sites, their
|
||||
multiplicity (to be in accordance with the Wien2k *struct* file) and
|
||||
the maximum orbital quantum number :math:`l_{max}`. In our case our
|
||||
struct file contains the atoms in the order Sr, V, O.
|
||||
|
||||
Next we have to
|
||||
specify for each of the inequivalent sites, whether we want to treat
|
||||
their orbitals as correlated or not. This information is given by the
|
||||
following 3 to 5 lines:
|
||||
Next we have to specify for each of the inequivalent sites, whether
|
||||
we want to treat their orbitals as correlated or not. This information
|
||||
is given by the following 3 to 5 lines:
|
||||
|
||||
#. We specify which basis set is used (complex or cubic
|
||||
harmonics).
|
||||
|
@ -73,7 +72,7 @@ The last line gives the energy window, relative to the Fermi energy,
|
|||
that is used for the projective Wannier functions. Note that, in
|
||||
accordance with Wien2k, we give energies in Rydberg units!
|
||||
|
||||
After setting up this input file, you run:
|
||||
After setting up the :file:`case.indmftpr` input file, you run:
|
||||
|
||||
`dmftproj`
|
||||
|
||||
|
@ -102,10 +101,9 @@ use the python module :class:`Wien2kConverter <dft.converters.wien2k_converter.W
|
|||
|
||||
The only necessary parameter to this construction is the parameter `filename`.
|
||||
It has to be the root of the files produces by dmftproj. For our
|
||||
example, the :program:`Wien2k` naming convention is that all files are
|
||||
called the same, for instance
|
||||
:file:`SrVO3.*`, so you would give `filename = "SrVO3"`. The constructor opens
|
||||
an hdf5 archive, named :file:`case.h5`, where all the data is
|
||||
example, the :program:`Wien2k` naming convention is that all files have the
|
||||
same name, but different extensions, :file:`case.*`. The constructor opens
|
||||
an hdf5 archive, named :file:`case.h5`, where all relevant data will be
|
||||
stored. For other parameters of the constructor please visit the
|
||||
:ref:`refconverters` section of the reference manual.
|
||||
|
||||
|
@ -116,8 +114,7 @@ text files to the hdf5 archive by::
|
|||
|
||||
This reads all the data, and stores it in the file :file:`case.h5`.
|
||||
In this step, the files :file:`case.ctqmcout` and
|
||||
:file:`case.symqmc`
|
||||
have to be present in the working directory.
|
||||
:file:`case.symqmc` have to be present in the working directory.
|
||||
|
||||
After this step, all the necessary information for the DMFT loop is
|
||||
stored in the hdf5 archive, where the string variable
|
||||
|
|
|
@ -1,17 +0,0 @@
|
|||
3 ! Nsort
|
||||
1 1 3 ! Mult(Nsort)
|
||||
3 ! lmax
|
||||
complex ! choice of angular harmonics
|
||||
1 0 0 0 ! l included for each sort
|
||||
0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
|
||||
cubic ! choice of angular harmonics
|
||||
1 1 2 0 ! l included for each sort
|
||||
0 0 2 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
|
||||
01 !
|
||||
0 ! SO flag
|
||||
complex ! choice of angular harmonics
|
||||
1 1 0 0 ! l included for each sort
|
||||
0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
|
||||
-0.11 0.14
|
||||
|
||||
|
|
@ -7,9 +7,9 @@
|
|||
DFTTools
|
||||
========
|
||||
|
||||
.. sidebar:: DFTTools 2.1
|
||||
.. sidebar:: DFTTools 2.2
|
||||
|
||||
This is the homepage DFTTools Version 2.1
|
||||
This is the homepage DFTTools Version 2.2
|
||||
For the changes in DFTTools, Cf :ref:`changelog page <changelog>`
|
||||
|
||||
This :ref:`TRIQS-based <triqslibs:welcome>`-based application is aimed
|
||||
|
|
|
@ -6,12 +6,30 @@
|
|||
Packaged Versions of DFTTools
|
||||
=============================
|
||||
|
||||
A Docker image including the latest version of DFTTools is available `here <https://hub.docker.com/r/flatironinstitute/triqs>`_. For more information, please see the page on :ref:`TRIQS Docker <triqslibs:triqs_docker>`.
|
||||
.. _ubuntu_debian:
|
||||
Ubuntu Debian packages
|
||||
----------------------
|
||||
|
||||
We further provide a Debian package for the Ubuntu LTS Versions 16.04 (xenial) and 18.04 (bionic), which can be installed by following the steps outlined :ref:`here <triqslibs:triqs_docker>`, and the subsequent command::
|
||||
We provide a Debian package for the Ubuntu LTS Versions 16.04 (xenial) and 18.04 (bionic), which can be installed by following the steps outlined :ref:`here <triqslibs:triqs_debian>`, and the subsequent command::
|
||||
|
||||
sudo apt-get install -y triqs_dft_tools
|
||||
|
||||
.. _anaconda:
|
||||
Anaconda (experimental)
|
||||
-----------------------
|
||||
|
||||
We provide Linux and OSX packages for the `Anaconda <https://www.anaconda.com/>`_ distribution. The packages are provided through the `conda-forge <https://conda-forge.org/>`_ repositories. After `installing conda <https://docs.conda.io/en/latest/miniconda.html>`_ you can install DFTTools with::
|
||||
|
||||
conda install -c conda-forge triqs_dft_tools
|
||||
|
||||
See also `github.com/conda-forge/triqs_dft_tools-feedstock <https://github.com/conda-forge/triqs_dft_tools-feedstock/>`_.
|
||||
|
||||
.. _docker:
|
||||
Docker
|
||||
------
|
||||
|
||||
A Docker image including the latest version of DFTTools is available `here <https://hub.docker.com/r/flatironinstitute/triqs>`_. For more information, please see the page on :ref:`TRIQS Docker <triqslibs:triqs_docker>`.
|
||||
|
||||
|
||||
Compiling DFTTools from source
|
||||
==============================
|
||||
|
@ -19,24 +37,28 @@ Compiling DFTTools from source
|
|||
Prerequisites
|
||||
-------------
|
||||
|
||||
#. The :ref:`TRIQS <triqslibs:welcome>` toolbox. In the following, we will suppose that it is installed in the ``path_to_triqs`` directory.
|
||||
#. The :ref:`TRIQS <triqslibs:welcome>` toolbox.
|
||||
|
||||
#. Likely, you will also need at least one impurity solver, e.g. the :ref:`CTHYB solver <triqscthyb:welcome>`.
|
||||
|
||||
Installation steps
|
||||
------------------
|
||||
|
||||
#. Download the sources from github::
|
||||
#. Download the source code by cloning the ``TRIQS/dft_tools`` repository from GitHub::
|
||||
|
||||
$ git clone https://github.com/TRIQS/dft_tools.git src
|
||||
$ git clone https://github.com/TRIQS/dft_tools.git dft_tools.src
|
||||
|
||||
#. Create an empty build directory where you will compile the code::
|
||||
#. Create and move to a new directory where you will compile the code::
|
||||
|
||||
$ mkdir dft_tools.build && cd dft_tools.build
|
||||
|
||||
#. Make sure that you have added the TRIQS and Cpp2Py installation to your environment variables::
|
||||
#. Ensure that your shell contains the TRIQS environment variables by sourcing the ``triqsvars.sh`` file from your TRIQS installation::
|
||||
|
||||
$ source path_to_triqs/share/triqsvarsh.sh
|
||||
|
||||
#. In the build directory call cmake, including any additional custom CMake options, see below::
|
||||
|
||||
$ cmake ../dft_tools.src
|
||||
|
||||
#. Compile the code, run the tests and install the application::
|
||||
|
||||
|
@ -104,7 +126,7 @@ into the directory with the sources and look at all available versions::
|
|||
|
||||
Checkout the version of the code that you want, for instance::
|
||||
|
||||
$ git co 1.2
|
||||
$ git co 2.1
|
||||
|
||||
Then follow the steps 2 to 5 described above to compile the code.
|
||||
|
||||
|
|
|
@ -12,4 +12,4 @@ cubic ! choice of angular harmonics
|
|||
complex ! choice of angular harmonics
|
||||
1 1 0 0 ! l included for each sort
|
||||
0 0 0 0 ! If split into ireps, gives number of ireps. for a given orbital (otherwise 0)
|
||||
-0.11 0.14
|
||||
-0.11 0.14
|
||||
|
|
|
@ -35,20 +35,24 @@ This is setting up a non-magnetic calculation, using the LDA and 5000 k-points i
|
|||
Wannier orbitals
|
||||
----------------
|
||||
|
||||
As a next step, we calculate localised orbitals for the t2g orbitals. We use the same input file for :program:`dmftproj` as it was used in the :ref:`documentation`:
|
||||
As a next step, we calculate localised orbitals for the t2g orbitals with :program:`dmftproj`.
|
||||
We create the following input file, :file:`SrVO3.indmftpr`
|
||||
|
||||
.. literalinclude:: images_scripts/SrVO3.indmftpr
|
||||
|
||||
To prepare the input data for :program:`dmftproj` we execute lapw2 with the `-almd` option ::
|
||||
Details on this input file and how to use :program:`dmftproj` are described :ref:`here <convWien2k>`.
|
||||
|
||||
To prepare the input data for :program:`dmftproj` we first execute lapw2 with the `-almd` option ::
|
||||
|
||||
x lapw2 -almd
|
||||
|
||||
Then :program:`dmftproj` is executed in its default mode (i.e. without spin-polarization or spin-orbit included) ::
|
||||
Then :program:`dmftproj` is executed in its default mode (i.e. without spin-polarization or spin-orbit included) ::
|
||||
|
||||
dmftproj
|
||||
|
||||
This program produces the necessary files for the conversion to the hdf5 file structure. This is done using
|
||||
the python module :class:`Wien2kConverter <dft.converters.wien2k_converter.Wien2kConverter>`. A simple python script that initialises the converter is::
|
||||
the python module :class:`Wien2kConverter <dft.converters.wien2k_converter.Wien2kConverter>`.
|
||||
A simple python script that initialises the converter is::
|
||||
|
||||
from triqs_dft_tools.converters.wien2k_converter import *
|
||||
Converter = Wien2kConverter(filename = "SrVO3")
|
||||
|
@ -166,6 +170,13 @@ For other choices of the interaction matrices (e.g Slater representation) or
|
|||
Hamiltonians, we refer to the reference manual of the :ref:`TRIQS <triqslibs:welcome>`
|
||||
library.
|
||||
|
||||
As a last step, we initialize the subgroup in the hdf5 archive to store the results::
|
||||
|
||||
if mpi.is_master_node():
|
||||
with HDFArchive(dft_filename+'.h5') as ar:
|
||||
if (not ar.is_group('dmft_output')):
|
||||
ar.create_group('dmft_output')
|
||||
|
||||
DMFT cycle
|
||||
----------
|
||||
|
||||
|
@ -182,8 +193,8 @@ some additional refinements::
|
|||
S.G_iw << SK.extract_G_loc()[0] # calc the local Green function
|
||||
mpi.report("Total charge of Gloc : %.6f"%S.G_iw.total_density())
|
||||
|
||||
# Init the DC term and the real part of Sigma, if no previous runs found:
|
||||
if (iteration_number==1 and previous_present==False):
|
||||
# In the first loop, init the DC term and the real part of Sigma:
|
||||
if (iteration_number==1):
|
||||
dm = S.G_iw.density()
|
||||
SK.calc_dc(dm, U_interact = U, J_hund = J, orb = 0, use_dc_formula = dc_type)
|
||||
S.Sigma_iw << SK.dc_imp[0]['up'][0,0]
|
||||
|
@ -199,7 +210,7 @@ some additional refinements::
|
|||
mpi.report("Total charge of impurity problem : %.6f"%S.G_iw.total_density())
|
||||
|
||||
# Now mix Sigma and G with factor mix, if wanted:
|
||||
if (iteration_number>1 or previous_present):
|
||||
if (iteration_number>1):
|
||||
if mpi.is_master_node():
|
||||
with HDFArchive(dft_filename+'.h5','r') as ar:
|
||||
mpi.report("Mixing Sigma and G with factor %s"%mix)
|
||||
|
@ -210,7 +221,7 @@ some additional refinements::
|
|||
|
||||
# Write the final Sigma and G to the hdf5 archive:
|
||||
if mpi.is_master_node():
|
||||
with HDFArchive(dft_filename+'.h5','a') as ar:
|
||||
with HDFArchive(dft_filename+'.h5') as ar:
|
||||
ar['dmft_output']['iterations'] = iteration_number
|
||||
ar['dmft_output']['G_0'] = S.G0_iw
|
||||
ar['dmft_output']['G_tau'] = S.G_tau
|
||||
|
|
|
@ -15,6 +15,6 @@ module.add_preamble("""
|
|||
#include <triqs/cpp2py_converters/arrays.hpp>
|
||||
""")
|
||||
|
||||
module.add_function ("array_view<double,2> dos_tetra_weights_3d (array_view<double,1> eigk, double en, array_view<long,2> itt)", doc = """DOS of a band by analytical tetrahedron method\n\n Returns corner weights for all tetrahedra for a given band and real energy.""")
|
||||
module.add_function ("array<double,2> dos_tetra_weights_3d (array_view<double,1> eigk, double en, array_view<long,2> itt)", doc = """DOS of a band by analytical tetrahedron method\n\n Returns corner weights for all tetrahedra for a given band and real energy.""")
|
||||
|
||||
module.generate_code()
|
||||
|
|
|
@ -94,7 +94,7 @@ class ProjectorGroup:
|
|||
for isp in xrange(ns_band):
|
||||
for ik in xrange(nk):
|
||||
ib1 = self.ib_win[ik, isp, 0]
|
||||
ib2 = self.ib_win[ik, isp, 1]
|
||||
ib2 = self.ib_win[ik, isp, 1]+1
|
||||
occ = el_struct.ferw[isp, ik, ib1:ib2]
|
||||
kwght = el_struct.kmesh['kweights'][ik]
|
||||
self.nelect += occ.sum() * kwght * rspin
|
||||
|
|
|
@ -519,12 +519,19 @@ class Wien2kConverter(ConverterTools):
|
|||
# band_window: Contains the index of the lowest and highest band within the
|
||||
# projected subspace (used by dmftproj) for each k-point.
|
||||
|
||||
if (SP == 0 or SO == 1):
|
||||
if (SP == 0 and SO == 0): # read .oubwin file
|
||||
files = [self.bandwin_file]
|
||||
elif SP == 1:
|
||||
elif (SP == 1 and SO == 0): # read .oubwinup and .oubwindn
|
||||
files = [self.bandwin_file + 'up', self.bandwin_file + 'dn']
|
||||
else: # SO and SP can't both be 1
|
||||
assert 0, "convert_misc_input: Reading oubwin error! Check SP and SO!"
|
||||
elif (SP == 1 and SO == 1): # read either .oubwinup or .oubwindn
|
||||
if os.path.exists(self.bandwin_file + 'up'):
|
||||
files = [self.bandwin_file + 'up']
|
||||
elif os.path.exists(self.bandwin_file + 'dn'):
|
||||
files = [self.bandwin_file + 'dn']
|
||||
else:
|
||||
assert 0, "convert_misc_input: If SO and SP are 1 provide either .oubwinup or .oubwindn file"
|
||||
else:
|
||||
assert 0, "convert_misc_input: Reading oubwin error! Check SP and SO, if SO=1 SP must be 1."
|
||||
|
||||
band_window = [None for isp in range(SP + 1 - SO)]
|
||||
for isp, f in enumerate(files):
|
||||
|
@ -640,12 +647,19 @@ class Wien2kConverter(ConverterTools):
|
|||
# velocities_k: velocity (momentum) matrix elements between all bands in band_window_optics
|
||||
# and each k-point.
|
||||
|
||||
if (SP == 0 or SO == 1):
|
||||
if (SP == 0 and SO == 0): # read .pmat file
|
||||
files = [self.pmat_file]
|
||||
elif SP == 1:
|
||||
elif (SP == 1 and SO == 0): # read .pmatup and pmatdn
|
||||
files = [self.pmat_file + 'up', self.pmat_file + 'dn']
|
||||
else: # SO and SP can't both be 1
|
||||
assert 0, "convert_transport_input: Reading velocity file error! Check SP and SO!"
|
||||
elif (SP == 1 and SO == 1): # read either .pmatup or .pmatdn
|
||||
if os.path.exists(self.pmat_file + 'up'):
|
||||
files = [self.pmat_file + 'up']
|
||||
elif os.path.exists(self.pmat_file + 'dn'):
|
||||
files = [self.pmat_file + 'dn']
|
||||
else:
|
||||
assert 0, "convert_transport_input: If SO and SP are 1 provide either .pmatup or .pmatdn file"
|
||||
else:
|
||||
assert 0, "convert_transport_input: Reading velocity file error! Check SP and SO, if SO=1 SP must be 1."
|
||||
|
||||
velocities_k = [[] for f in files]
|
||||
band_window_optics = []
|
||||
|
|
|
@ -1723,7 +1723,9 @@ class SumkDFT(object):
|
|||
dens = mpi.all_reduce(mpi.world, dens, lambda x, y: x + y)
|
||||
mpi.barrier()
|
||||
|
||||
return dens
|
||||
if abs(dens.imag) > 1e-20:
|
||||
mpi.report("Warning: Imaginary part in density will be ignored ({})".format(str(abs(dens.imag))))
|
||||
return dens.real
|
||||
|
||||
def set_mu(self, mu):
|
||||
r"""
|
||||
|
@ -1762,7 +1764,7 @@ class SumkDFT(object):
|
|||
|
||||
"""
|
||||
F = lambda mu: self.total_density(
|
||||
mu=mu, iw_or_w=iw_or_w, broadening=broadening)
|
||||
mu=mu, iw_or_w=iw_or_w, broadening=broadening).real
|
||||
density = self.density_required - self.charge_below
|
||||
|
||||
self.chemical_potential = dichotomy.dichotomy(function=F,
|
||||
|
|
|
@ -0,0 +1 @@
|
|||
# Required python packages for this application (these should also be added to Dockerfile for Jenkins)
|
Loading…
Reference in New Issue