mirror of
https://github.com/LCPQ/quantum_package
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105 lines
3.5 KiB
Markdown
105 lines
3.5 KiB
Markdown
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[](https://travis-ci.org/LCPQ/quantum_package)
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[](https://gitter.im/LCPQ/quantum_package?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge&utm_content=badge)
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Set of quantum chemistry programs and libraries.
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(under GNU GENERAL PUBLIC LICENSE v2)
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For more information, you can visit the [wiki of the project](http://github.com/LCPQ/quantum_package/wiki), or below for the installation instructions.
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The documentation is accessible [here](https://quantum-package-scemamamaster.readthedocs.io)
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Demo
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====
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[](https://vimeo.com/scemama/quantum_package_demo "Quantum Package Demo")
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[](https://raw.githubusercontent.com/LCPQ/quantum_package/master/data/Titanium.png "Convergence of Ti in cc-pv{DTQ}Z")
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# Installation
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See [INSTALL.rst].
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# Note on EZFIO.cfg
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## Format specification:
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```
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Required:
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[<provider_name>] The name of the provider in irp.f90 and in the EZFIO lib
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doc:<str> The plain text documentation
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type:<str> A type supported by the OCaml.
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type `ei_handler.py get_supported_type` for a list
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interface:<str> The interface is a list of strings sepeared by "," which can contain :
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- ezfio : to build the EZFIO API
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- provider : to build the corresponding providers
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- ocaml : to build the corresponding bindings in OCaml
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Optional:
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default: <str> The default value,
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needed if 'ocaml' is in interface list.
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! No list is allowed for now !
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size: <str> The size information.
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(by default is one)
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Example : 1; =sum(ao_num); (ao_num,3)
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WARNING : The module and the value are separed by a "." not a "_".
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For example (determinants.n_det)
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ezfio_name: <str> The name in the EZFIO API
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(by default is <provider_name>)
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ezfio_dir: <str> Will be the directory of EZFIO.
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(by default is <module_lower>)
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```
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## Example of EZFIO.cfg:
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```
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[thresh_SCF]
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doc: Threshold on the convergence of the Hartree Fock energy
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type: Threshold
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default: 1.e-10
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interface: provider,ezfio,ocaml
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size: 1
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[energy]
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type: Strictly_negative_float
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doc: Calculated HF energy
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interface: ezfio
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```
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# FAQ
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### My hartree-Fock segfault !
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A old version of Lapack have a bug. Just relax your convergence criterium
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### Error: ezfio_* is already defined.
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#### Why ?
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You have two or more ezfio configuration files for the same variable. Check files in `$QP_ROOT/install/EZFIO/config/` and the all the `EZFIO.cfg`.
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#### Fix
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- rm $QP_ROOT/install/EZFIO/config/*
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- ninja
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### Error: Seg Fault (139)
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```
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Segmentation fault (core dumped)
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Program exited with code 139.
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```
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#### Why ?
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It's caused when we call the DGEMM routine of LAPACK.
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#### Fix
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Set `ulimit -s unlimited`, before runing `qp_run`. It seems to fix the problem.
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#### Error: f77zmq not symbol found
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In the Makefile of the f77zmq, you should NOT use ar but `libtool -static`
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