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Merged into lp:~kovalp/siesta/siesta at revision 589

Petr Koval: Approve on 2016-10-20

Diff: 257 lines (+108/-115)

2 files modified

Docs/siesta.tex (+107/-114)
version.info (+1/-1)

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588. By Nick Papior on 2016-10-20

Update manual (Nick)

587. By Petr Koval on 2016-10-20

Started manual

586. By Petr Koval on 2016-10-19

We have to take into account a convention that center of mass of molecule locates not in the middle of the box (n1/2,n2/2,n3/2), but in the first corner of the box (1,1,1). This convention was contradicting the convention used in the finite convolution of the density with coulomb interaction, which is 'vacuum is outside of the box'

585. By Petr Koval on 2016-10-18

It remains a mistery what Hartree = means in siesta output.

584. By Petr Koval on 2016-10-18

it seems there is a convention that Vh(r) = pi * int( n(r')/|r-r'|, dr') rather just integral Vh(r) = int( n(r')/|r-r'|, dr')

583. By Petr Koval on 2016-10-18

small correction after compilation with GNU Fortran (Ubuntu 4.8.4-2ubuntu1~14.04.3) 4.8.4

582. By Petr Koval on 2016-10-18

example

581. By Petr Koval on 2016-10-18

small correction after compilation with GNU Fortran (Ubuntu 4.8.4-2ubuntu1~14.04.3) 4.8.4

580. By Petr Koval on 2016-10-18

seems to be optimal and correct, but more calculations are needed to test the implementation thorough.

579. By Petr Koval on 2016-10-17

The option FiniteFFT works and also checked against the slow 6-fold loop calculation