LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-10-19 22:41:48 +02:00
Code Issues Releases Wiki Activity

Updated doc

Browse Source
This commit is contained in:
Anthony Scemama 2018-11-23 10:19:36 +01:00
parent e251c2f147
commit bb7aa8b789
7 changed files with 8 additions and 11 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
docs/Makefile
View File

@ -2,7 +2,7 @@
#
# You can set these variables from the command line.
SPHINXOPTS =
SPHINXOPTS = -v
SPHINXBUILD = sphinx-build
SOURCEDIR = source
BUILDDIR = build

1
docs/source/_static/links.rst
View File

@ -1,6 +1,5 @@
.. _Autoconf: http://www.gnu.org/software/autoconf
.. _BLAS: http://www.netlib.org/blas/
.. _CHAMP: https://www.utwente.nl/en/tnw/ccp/research/CHAMP.html
.. _Core: https://opensource.janestreet.com/core/
.. _Dice: https://sanshar.github.io/Dice/
.. _EMSL_Basis_Set_Exchange_Local: https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local

4
docs/source/modules/davidson.rst
View File

@ -25,7 +25,7 @@ EZFIO parameters
Thresholds of Davidson's algorithm
Default: 1.e-12
Default: 1.e-10
.. option:: n_states_diag
@ -55,4 +55,4 @@ EZFIO parameters
If true, use the distributed algorithm
Default: False
Default: True

4
docs/source/modules/hartree_fock.rst
View File

@ -69,9 +69,9 @@ EZFIO parameters
.. option:: level_shift
Energy shift on the virtual |MOs| to improve |SCF| convergence
Initial value of the energy shift on the virtual |MOs|
Default: 0.2
Default: 0.0
.. option:: scf_algorithm

2
docs/source/modules/mrcc.rst
View File

@ -28,7 +28,7 @@ EZFIO parameters
.. option:: lambda_type
Type of amplitudes used. lambda=0 : defined in [2], lambda=1 : defined in [1]
Type of amplitudes used. lambda=0 is defined in ref 2, lambda=1 is defined in ref 1
Default: 0

2
docs/source/modules/perturbation.rst
View File

@ -104,6 +104,6 @@ EZFIO parameters
.. option:: h0_type
Type of zeroth-order Hamiltonian [ EN | Barycentric | Variance ]
Type of zeroth-order Hamiltonian [ EN | Barycentric | Variance | SOP ]
Default: EN

4
docs/source/users_guide/interfaces.rst
View File

@ -22,10 +22,8 @@ FCIDUMP
Interface with the FCI-QMC program `NECI`_, or the semi-stochastic Heat-Bath CI
program `Dice`_.
`QMCPack`_ / `CHAMP`_ / `QMC=Chem`_
`QMCPack`_ / `CHAMP <https://www.utwente.nl/en/tnw/ccp/research/CHAMP.html>`_ / `QMC=Chem`_
Trial wave functions can be used for Quantum Monte Carlo, with or without pseudo-potentials.
These interfaces are provided as `external plugins`_.