From 2da232d6d2d430bc8af54c4d838aac6133d3c106 Mon Sep 17 00:00:00 2001 From: q-posev Date: Wed, 23 Feb 2022 18:27:10 +0100 Subject: [PATCH] Revert "Merged pseudopotential integrals" This reverts commit 5834244b302daa1b283349404aaa35dd71c7b929. --- CMakeLists.txt | 2 +- ChangeLog | 1 - configure.ac | 2 +- trex.org | 18 ++++++++++-------- 4 files changed, 12 insertions(+), 11 deletions(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index faf56bd..866b0b7 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -4,7 +4,7 @@ cmake_minimum_required(VERSION 3.16) # Initialize the CMake project. project(Trexio - VERSION 2.2.0 + VERSION 2.1.0 DESCRIPTION "TREX I/O library" LANGUAGES C Fortran ) diff --git a/ChangeLog b/ChangeLog index 60b14ce..f5baf15 100644 --- a/ChangeLog +++ b/ChangeLog @@ -4,7 +4,6 @@ CHANGES 2.2 --- -- Merged local and non-local pseudopotential integrals in #83 - Fixed backwards incompatibility of the `TREXIO_TEXT` back end in #82 - Added `TREXIO_AUTO` back end for read-only mode (`r`) in PR #80 - Added unsafe mode (`u`) to `trexio_open`. When enabled, data can be diff --git a/configure.ac b/configure.ac index dbdc2f5..635f265 100644 --- a/configure.ac +++ b/configure.ac @@ -2,7 +2,7 @@ # Process this file with autoconf to produce a configure script. AC_PREREQ([2.69]) -AC_INIT([trexio],[2.2.0],[https://github.com/TREX-CoE/trexio/issues]) +AC_INIT([trexio],[2.1.0],[https://github.com/TREX-CoE/trexio/issues]) AC_CONFIG_SRCDIR([Makefile.in]) AC_CONFIG_HEADERS([include/config.h]) diff --git a/trex.org b/trex.org index 7829ecd..ee44e55 100644 --- a/trex.org +++ b/trex.org @@ -481,20 +481,22 @@ prim_factor = \mathbf{r}_i \vert} \] : electron-nucleus attractive potential, - \[ \hat{T}_{\text{e}} = \sum_{i=1}^{N_\text{elec}} -\frac{1}{2}\hat{\Delta}_i \] : electronic kinetic energy - - $\hat{h} = \hat{T}_\text{e} + \hat{V}_\text{ne} + \hat{V}_\text{ECP}$ : core electronic Hamiltonian + - $\hat{h} = \hat{T}_\text{e} + \hat{V}_\text{ne} + + \hat{V}_\text{ecp,l} + \hat{V}_\text{ecp,nl}$ : core electronic Hamiltonian The one-electron integrals for a one-electron operator $\hat{O}$ are \[ \langle p \vert \hat{O} \vert q \rangle \], returned as a matrix over atomic orbitals. #+NAME: ao_1e_int - | Variable | Type | Dimensions | Description | - |--------------------+---------+--------------------+--------------------------------------------------------| - | ~overlap~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert q \rangle$ | - | ~kinetic~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{T}_e \vert q \rangle$ | - | ~potential_n_e~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{V}_{\text{ne}} \vert q \rangle$ | - | ~ecp~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{V}_{\text{ecp}} \vert q \rangle$ | - | ~core_hamiltonian~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{h} \vert q \rangle$ | + | Variable | Type | Dimensions | Description | + |--------------------+---------+--------------------+-----------------------------------------------------------| + | ~overlap~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert q \rangle$ | + | ~kinetic~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{T}_e \vert q \rangle$ | + | ~potential_n_e~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{V}_{\text{ne}} \vert q \rangle$ | + | ~ecp_local~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{V}_{\text{ecp,l}} \vert q \rangle$ | + | ~ecp_non_local~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{V}_{\text{ecp,nl}} \vert q \rangle$ | + | ~core_hamiltonian~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{h} \vert q \rangle$ | #+CALL: json(data=ao_1e_int, title="ao_1e_int")