LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-18 12:03:57 +01:00
Code Issues Releases Wiki Activity

Workaround for ezfio bug

Browse Source
This commit is contained in:
Thomas Applencourt 2015-07-02 18:51:08 +02:00
parent a94d3e0e95
commit 5b24f53ab6
3 changed files with 11 additions and 9 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
src/Electrons/EZFIO.cfg
View File

@ -11,5 +11,5 @@ interface: ezfio, provider
[elec_num] [elec_num]
type: Positive_int type: Positive_int
doc: Numbers total of electrons (alpha + beta) doc: Numbers total of electrons (alpha + beta)
default: =(electrons.elec_alpha_num + electrons.elec_beta_num) default: = electrons.elec_alpha_num + electrons.elec_beta_num
interface: ezfio, provider interface: ezfio

12
src/Electrons/README.rst
View File

@ -34,7 +34,7 @@ Documentation
.. Do not edit this section. It was auto-generated from the .. Do not edit this section. It was auto-generated from the
.. by the `update_README.py` script. .. by the `update_README.py` script.
`elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L50>`_ `elec_alpha_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L28>`_
Numbers of electrons alpha ("up") Numbers of electrons alpha ("up")
@ -42,10 +42,10 @@ Documentation
Numbers of electrons beta ("down") Numbers of electrons beta ("down")
`elec_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/ezfio_interface.irp.f#L28>`_ `elec_num <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L1>`_
Numbers total of electrons (alpha + beta) Numbers of alpha ("up") , beta ("down") and total electrons
`elec_num_tab <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L1>`_ `elec_num_tab <http://github.com/LCPQ/quantum_package/tree/master/src/Electrons/electrons.irp.f#L2>`_
Numbers of alpha ("up") , beta ("down") and total electrons Numbers of alpha ("up") , beta ("down") and total electrons

4
src/Electrons/electrons.irp.f
View File

@ -1,4 +1,5 @@
BEGIN_PROVIDER [ integer, elec_num_tab, (2)] BEGIN_PROVIDER [ integer, elec_num]
&BEGIN_PROVIDER [ integer, elec_num_tab, (2)]
implicit none implicit none
BEGIN_DOC BEGIN_DOC
@ -6,6 +7,7 @@ BEGIN_PROVIDER [ integer, elec_num_tab, (2)]
END_DOC END_DOC
PROVIDE ezfio_filename PROVIDE ezfio_filename
call ezfio_get_electrons_elec_num(elec_num)
elec_num_tab(1) = elec_alpha_num elec_num_tab(1) = elec_alpha_num
elec_num_tab(2) = elec_beta_num elec_num_tab(2) = elec_beta_num