Commit Graph

10 Commits

Author SHA1 Message Date
fabrizio22 0d87b7f478 update qe version numbers to 7.3.1 2024-02-14 12:16:30 +01:00
Pietro Delugas 6c4c7e20ba chore: update processed documentation 2023-12-15 10:44:40 +01:00
Tone Kokalj 6c2f278214 Documentation INPUT_*.* files updated to version 7.2 2023-03-18 21:16:43 +01:00
Tone Kokalj 29419a158d version set to 7.0 2021-12-18 20:49:27 +01:00
Pietro Delugas 3e3045a15e [skip-CI] updating input file documentation
plus changing version number from 6.8.0 to 6.8 as in release notes and
other documentation
2021-07-16 12:39:10 +02:00
Anton Kokalj 8f511f4edd An issue with spacing caused the two floats to be adjacent to one another if they are sufficiently large, which causes q2r to crash when reading the files. Adding an additional space fixes this issue. 2020-11-29 20:49:26 +00:00
giannozz aa272a9444 *.pdf, html, txt files updated 2020-07-17 10:44:05 +02:00
Iurii Timrov 756e135cd6 1. Extension of the HP code to compute also inter-site V (DFT+U+V case)
2. Extension of the XSpectra code to DFT+U+V
3. Hubbard forces and stress: now the (ortho-)atomic orbitals
   are read from file (and not recomputed as before)
4. Added examples for the DFT+U+V case in PW and HP
5. Various other small improvements and optimizations
2020-04-17 11:01:51 +00:00
Paolo Giannozzi 6ab7abb6f6 html and txt manuals updated 2019-03-01 18:00:27 +01:00
Iurii Timrov a0ae1121eb Modifications in TDDFPT and HP modules:
1) Remove PP files from examples of TDDFPT, use an automatic
download of PPs from the QE web site;
2) TDDFPT examples are now in the standard format of QE
(using run_example scripts);
3) Fix the bug in TDDFPT+EXX due to recent changes in PW (fft_fact);
4) The ecutfock parameter in TDDFPT+EXX is now read from XML and
cannot be specified from the input of TDDFPT;
5) In TDDFPT the oscillator strength (absorption coefficient)
is now written in a separate file (and not in the same file
where \chi is written);
6) HP examples use PPs from the Pslibrary by an automatic
download from the QE website.
2018-09-07 16:26:46 +02:00