--- /tmp/abinit-9.2.2-1nkpg3dii/debian/abinit-doc_9.2.2-1_all.deb +++ abinit-doc_9.2.2-1_all.deb ├── file list │ @@ -1,3 +1,3 @@ │ -rw-r--r-- 0 0 0 4 2021-02-21 10:25:14.000000 debian-binary │ --rw-r--r-- 0 0 0 1232 2021-02-21 10:25:14.000000 control.tar.xz │ --rw-r--r-- 0 0 0 2279388 2021-02-21 10:25:14.000000 data.tar.xz │ +-rw-r--r-- 0 0 0 1236 2021-02-21 10:25:14.000000 control.tar.xz │ +-rw-r--r-- 0 0 0 2279536 2021-02-21 10:25:14.000000 data.tar.xz ├── control.tar.xz │ ├── control.tar │ │ ├── ./control │ │ │ @@ -1,13 +1,13 @@ │ │ │ Package: abinit-doc │ │ │ Source: abinit │ │ │ Version: 9.2.2-1 │ │ │ Architecture: all │ │ │ Maintainer: Debichem Team │ │ │ -Installed-Size: 2424 │ │ │ +Installed-Size: 2425 │ │ │ Section: doc │ │ │ Priority: optional │ │ │ Homepage: http://www.abinit.org/ │ │ │ Description: package for electronic structure calculations (Documentation) │ │ │ ABINIT is a package whose main program allows one to find the total energy, │ │ │ charge density and electronic structure of systems made of electrons and │ │ │ nuclei (molecules and periodic solids) within Density Functional Theory (DFT), │ │ ├── ./md5sums │ │ │ ├── ./md5sums │ │ │ │┄ Files differ ├── data.tar.xz │ ├── data.tar │ │ ├── file list │ │ │ @@ -3,18 +3,18 @@ │ │ │ drwxr-xr-x 0 root (0) root (0) 0 2021-02-21 10:25:14.000000 ./usr/share/ │ │ │ drwxr-xr-x 0 root (0) root (0) 0 2021-02-21 10:25:14.000000 ./usr/share/doc/ │ │ │ drwxr-xr-x 0 root (0) root (0) 0 2021-02-21 10:25:14.000000 ./usr/share/doc/abinit/ │ │ │ drwxr-xr-x 0 root (0) root (0) 0 2021-02-21 10:25:14.000000 ./usr/share/doc/abinit/html/ │ │ │ drwxr-xr-x 0 root (0) root (0) 0 2021-02-21 10:25:14.000000 ./usr/share/doc/abinit/html/theory/ │ │ │ drwxr-xr-x 0 root (0) root (0) 0 2021-02-21 10:25:14.000000 ./usr/share/doc/abinit/html/theory/ELF/ │ │ │ drwxr-xr-x 0 root (0) root (0) 0 2021-02-21 10:25:14.000000 ./usr/share/doc/abinit/html/theory/ELF/test_report/ │ │ │ --rw-r--r-- 0 root (0) root (0) 436142 2021-02-21 10:25:14.000000 ./usr/share/doc/abinit/html/theory/ELF/test_report/test_report_elf.pdf │ │ │ +-rw-r--r-- 0 root (0) root (0) 436273 2021-02-21 10:25:14.000000 ./usr/share/doc/abinit/html/theory/ELF/test_report/test_report_elf.pdf │ │ │ -rw-r--r-- 0 root (0) root (0) 658122 2021-02-21 10:25:14.000000 ./usr/share/doc/abinit/html/theory/ELF/wf_elecden_kinden_elf.pdf │ │ │ drwxr-xr-x 0 root (0) root (0) 0 2021-02-21 10:25:14.000000 ./usr/share/doc/abinit/html/theory/KDEN/ │ │ │ --rw-r--r-- 0 root (0) root (0) 440606 2021-02-21 10:25:14.000000 ./usr/share/doc/abinit/html/theory/KDEN/test_report_kden.pdf │ │ │ +-rw-r--r-- 0 root (0) root (0) 440736 2021-02-21 10:25:14.000000 ./usr/share/doc/abinit/html/theory/KDEN/test_report_kden.pdf │ │ │ drwxr-xr-x 0 root (0) root (0) 0 2021-02-21 10:25:14.000000 ./usr/share/doc/abinit/html/theory/MGGA/ │ │ │ -rw-r--r-- 0 root (0) root (0) 835818 2021-02-21 10:25:14.000000 ./usr/share/doc/abinit/html/theory/MGGA/report_MGGA.pdf │ │ │ -rw-r--r-- 0 root (0) root (0) 1696 2020-11-10 12:21:53.000000 ./usr/share/doc/abinit/html/theory/README.gz │ │ │ -rw-r--r-- 0 root (0) root (0) 85110 2020-11-10 12:21:53.000000 ./usr/share/doc/abinit/html/theory/elasticity-oganov.odt │ │ │ drwxr-xr-x 0 root (0) root (0) 0 2021-02-21 10:25:14.000000 ./usr/share/doc/abinit-doc/ │ │ │ -rw-r--r-- 0 root (0) root (0) 3987 2021-02-21 10:25:14.000000 ./usr/share/doc/abinit-doc/changelog.Debian.gz │ │ │ -rw-r--r-- 0 root (0) root (0) 80 2020-11-10 12:21:53.000000 ./usr/share/doc/abinit-doc/changelog.gz │ │ ├── ./usr/share/doc/abinit/html/theory/ELF/test_report/test_report_elf.pdf │ │ │ ├── pdftotext {} - │ │ │ │ @@ -1,12 +1,12 @@ │ │ │ │ Test Report on Electron Localization Function │ │ │ │ (ELF) Implementation in Norm-Conserving │ │ │ │ Plane-Waves Formalism. │ │ │ │ Aurélien Lherbier │ │ │ │ -February 21, 2021 │ │ │ │ +October 18, 2021 │ │ │ │ │ │ │ │ Chapter 1 │ │ │ │ Test on an isolated H atom. │ │ │ │ We use the Fermi-Amaldi exchange-correlation functional (ixc = 20) and no │ │ │ │ spin polarization (not available with this functional). │ │ │ │ For single H atom we have the wavefunction which is 1s atomic orbital. For │ │ │ │ analytical approach1 we thus use the spherical harmonic formulation which │ │ ├── ./usr/share/doc/abinit/html/theory/ELF/wf_elecden_kinden_elf.pdf │ │ │ ├── pdftotext {} - │ │ │ │ @@ -1,11 +1,11 @@ │ │ │ │ Implementation of ELF in Abinit within the │ │ │ │ norm-conserving approach │ │ │ │ Aurélien Lherbier │ │ │ │ -February 21, 2021 │ │ │ │ +October 18, 2021 │ │ │ │ │ │ │ │ Abstract │ │ │ │ The aim of this report is first to review some basics of plane waves implementation for electronic structure calculations and more especially plane waves │ │ │ │ implementation in the Abinit code, and then go to the implementation of the │ │ │ │ kinetic energy density which is for example required in meta-GGA formalism, │ │ │ │ but also required for electron function localization (ELF). │ │ ├── ./usr/share/doc/abinit/html/theory/KDEN/test_report_kden.pdf │ │ │ ├── pdftotext {} - │ │ │ │ @@ -1,12 +1,12 @@ │ │ │ │ Test Report on Kinetic Energy Density │ │ │ │ Implementation in Norm-Conserving │ │ │ │ Plane-Waves Formalism. │ │ │ │ Aurélien Lherbier │ │ │ │ -February 21, 2021 │ │ │ │ +October 18, 2021 │ │ │ │ │ │ │ │ Chapter 1 │ │ │ │ Test on an isolated H atom. │ │ │ │ We use the Fermi-Amaldi exchange-correlation functional (ixc = 20) and no │ │ │ │ spin polarization (not available with this functional). │ │ │ │ For single H atom we have the wavefunction which is 1s atomic orbital. For │ │ │ │ analytical approach1 we thus use the spherical harmonic formulation which │ │ ├── ./usr/share/doc/abinit/html/theory/MGGA/report_MGGA.pdf │ │ │ ├── pdftotext {} - │ │ │ │ @@ -1,12 +1,12 @@ │ │ │ │ Implementation of Exchange-Correlation │ │ │ │ Energy (for meta-GGA) in Abinit within the │ │ │ │ norm-conserving approach │ │ │ │ Aurélien Lherbier │ │ │ │ -February 21, 2021 │ │ │ │ +October 18, 2021 │ │ │ │ │ │ │ │ Abstract │ │ │ │ The aim of this report is first to explain briefly the general procedure for │ │ │ │ calculation of exchange-correlation energy in Abinit (in case of LDA, GGA) │ │ │ │ and then to discuss the way the meta-GGA case is treated. This report could │ │ │ │ be useful to any new developers in Abinit who would like to implement in │ │ │ │ the subdirectory /56 xc. In this report I will essentially describe the main