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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-10-05 23:55:57 +02:00
qp2/src/ezfio_files
Anthony Scemama 49e9488f62
Develop (#10)
* fixed laplacian of aos

* corrected the laplacians of aos

* added dft_one_e

* added new feature for new dft functionals

* changed the configure to add new functionals

* changed the configure

* added dft_one_e/README.rst

* added README.rst in new_functionals

* added source/programmers_guide/new_ks.rst

* Thesis Yann

* Added gmp installation in configure

* improved qp_e_conv_fci

* Doc

* Typos

* Added variance_max

* Fixed completion in qp_create

* modif TODO

* fixed DFT potential for n_states gt 1

* improved pot pbe

* trying to improve sr PBE

* fixed potential pbe

* fixed the vxc smashed for pbe sr and normal

* Comments in selection

* bug fixed by peter

* Fixed bug with zero beta electrons

* Update README.rst

* Update e_xc_new_func.irp.f

* Update links.rst

* Update quickstart.rst

* Update quickstart.rst

* updated cipsi

* Fixed energies of non-expected s2 (#9)

* Moved diag_algorithm in Davdison
2019-02-22 19:19:58 +01:00
..
00.create.bats Initial commit 2019-01-25 11:39:31 +01:00
01.convert.bats Initial commit 2019-01-25 11:39:31 +01:00
ezfio.irp.f Initial commit 2019-01-25 11:39:31 +01:00
get_unit_and_open.irp.f Initial commit 2019-01-25 11:39:31 +01:00
lock.irp.f Initial commit 2019-01-25 11:39:31 +01:00
NEED Develop (#10) 2019-02-22 19:19:58 +01:00
output.irp.f Initial commit 2019-01-25 11:39:31 +01:00
q_package.ezfio_config Initial commit 2019-01-25 11:39:31 +01:00
qp_stop.irp.f Initial commit 2019-01-25 11:39:31 +01:00
README.rst Initial commit 2019-01-25 11:39:31 +01:00

===========
ezfio_files
===========

This modules essentially contains the name of the |EZFIO| directory in the
:c:data:`ezfio_filename` variable. This is read as the first argument of the
command-line, or as the :envvar:`QP_INPUT` environment variable.