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Code Issues Releases Wiki Activity

Fix bug with 2 provider for mo_label

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This commit is contained in:
Thomas Applencourt 2015-06-25 10:20:36 +02:00
parent fb1114b84d
commit ff8746c269
3 changed files with 7 additions and 12 deletions
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4
src/Determinants/EZFIO.cfg
View File

@ -68,8 +68,8 @@ doc: bit_kind
type: Bit_kind
[mo_label]
interface: ezfio,provider
doc: o_label
interface: ezfio
doc: mo_label
type: character*(64)
[n_det]

8
src/Determinants/README.rst
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@ -213,11 +213,11 @@ Documentation
Build connection proxy between determinants
`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L266>`_
`det_num <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L248>`_
det_num
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L244>`_
`det_occ <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L226>`_
det_occ
@ -525,7 +525,7 @@ Documentation
Maximum number of determinants diagonalized by Jacobi
`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L310>`_
`n_det_max_property <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L292>`_
Max number of determinants in the wave function when you select for a given property
@ -874,7 +874,7 @@ Documentation
convergence of the correlation energy of SC2 iterations
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L288>`_
`threshold_generators <http://github.com/LCPQ/quantum_package/tree/master/src/Determinants/ezfio_interface.irp.f#L270>`_
Thresholds on generators (fraction of the norm)

7
src/MO_Basis/EZFIO.cfg
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@ -2,30 +2,25 @@
type: integer
doc: Total number of molecular orbitals and the size of the keys corresponding
interface: ezfio
ezfio_dir: mo_basis
[mo_coef]
type: double precision
doc: coefficient of the ith ao on the jth mo
interface: ezfio
size: (ao_basis.ao_num,mo_basis.mo_tot_num)
ezfio_dir: mo_basis
[mo_label]
type: character*(64)
doc: Label characterizing the MOS (local, canonical, natural, etc)
interface: ezfio
ezfio_dir: mo_basis
[mo_occ]
type: double precision
doc: MO occupation numbers
interface: ezfio
size: (mo_basis.mo_tot_num)
ezfio_dir: mo_basis
[ao_md5]
type: character*(32)
doc: Ao_md5
interface: ezfio
ezfio_dir: mo_basis
interface: ezfio