Siesta

lp:~albertog/siesta/4.1-superc-gamma

Created by Alberto Garcia on 2018-06-12 and last modified on 2018-06-26

Get this branch:: bzr branch lp:~albertog/siesta/4.1-superc-gamma

Only Alberto Garcia can upload to this branch. If you are Alberto Garcia please log in for upload directions.

Branch merges

No branches dependent on this one.

Merged into lp:siesta/4.1 at revision 934

Nick Papior: Pending requested 2018-06-20

Related bugs

Link a bug report

Related blueprints

Branch information

Owner:: Alberto Garcia

Project:: Siesta

Status:: Merged

Recent revisions

932. By Alberto Garcia on 2018-06-26

Re-instatiate gamma arguments. Update modp. Update TS interfaces

(Thanks to Nick Papior)

The flow of 'gamma' (meaning Gamma-point sampling only) is now more
clear.

The new MODP1 now replaces the former MODP.

TranSiesta routines avoid the use of 'not_using_auxcell'.

Merged branch lp:~nickpapior/siesta/4.1-superc-gamma

931. By Alberto Garcia on 2018-06-20

Sync to 4.1 rev 933

930. By Alberto Garcia on 2018-06-20

Guard PEXSI solver from auxiliary supercells

929. By Alberto Garcia on 2018-06-20

Removed m_gamma module. Used helper function MODP1 in diag*g routines

When needed, the 'not_using_auxcell' variables are local to the relevant routines,
and computed on the basis of the equality or not of no_s and no_u.

The role of 'indxuo' in the diag*g routines is taken by a new helper function MODP1
implemented in 'intrinsic_missing' (a mod with a [1,p] target domain, instead of [0,p-1])

928. By Alberto Garcia on 2018-06-19

HSX files always contain the 'indxuo' array

The HSX files now output information in 'auxiliary supercell' mode
(former 'gamma' .false.) even if the supercell is trivially the unit
cell.

Code in Util/COOP has been changed to avoid a spurious check on equivalence
of the two 'gamma's (one indicating whether wavefunction info is complex or
real, and the other the presence of a supercell).

927. By Alberto Garcia on 2018-06-12

Enable auxcell operation in diag*g and pdos*g routines. Gamma flow

(Work in progress)

Module m_gamma is now imported with renaming of 'gamma' to
'not_using_auxcell'. 'Gamma' itself (as a local variable) is reserved
for actual gamma-point-only operation in relevant routines.

The diag*g and pdos*g routines are now able to work transparently even
if an auxiliary supercell is used (either with explicit use of a
passed indxuo array or by means of an equivalent 'mod' operation).

Possible TranSiesta subtleties have not yet been checked.

PEXSI will not work properly with a forced auxcell yet, and there are
no checks (nor for non-gamma operation!).

Some obsolete checks on indxuo have been removed.

926. By Alberto Garcia on 2018-06-08

Fix argument errors in new overfsm routine

A few errors were introduced in the conversion of overfsm to .f90 format

925. By Nick Papior on 2018-06-08

Merged r577-578, merged wave-io and iosockets fix

924. By Nick Papior on 2018-06-08

Merged overfsm-S-remove branch

This removes the calculation of S in overfsm. And also
updates the code to f90 compliant code.

923. By Nick Papior on 2018-06-07

Corrected logic flow of NumberOfEigenstates for negative values

Branch metadata

Branch format:: Branch format 7

Repository format:: Bazaar repository format 2a (needs bzr 1.16 or later)

Stacked on:: lp:siesta

This branch contains Public information

Everyone can see this information.

Subscribers

Alberto Garcia