Merged pseudopotential integrals

CMakeLists.txt

@@ -4,7 +4,7 @@ cmake_minimum_required(VERSION 3.16)
 
 # Initialize the CMake project.
 project(Trexio
-	VERSION 2.1.0
+	VERSION 2.2.0
 	DESCRIPTION "TREX I/O library"
 	LANGUAGES C Fortran
 	)

ChangeLog

@@ -4,6 +4,7 @@ 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

configure.ac

@@ -2,7 +2,7 @@
 # Process this file with autoconf to produce a configure script.
 
 AC_PREREQ([2.69])
-AC_INIT([trexio],[2.1.0],[https://github.com/TREX-CoE/trexio/issues])
+AC_INIT([trexio],[2.2.0],[https://github.com/TREX-CoE/trexio/issues])
 
 AC_CONFIG_SRCDIR([Makefile.in])
 AC_CONFIG_HEADERS([include/config.h])

trex.org

@@ -481,8 +481,7 @@ 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
-   - $\hat{h} = \hat{T}_\text{e} + \hat{V}_\text{ne} +
-     \hat{V}_\text{ecp,l} + \hat{V}_\text{ecp,nl}$ : core electronic Hamiltonian
+   - $\hat{h} = \hat{T}_\text{e} + \hat{V}_\text{ne} + \hat{V}_\text{ECP}$ : 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
@@ -490,12 +489,11 @@ prim_factor =
 
    #+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_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)~ | $\langle p \vert \hat{V}_{\text{ecp,nl}} \vert q \rangle$ |
+  | ~ecp~              | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{V}_{\text{ecp}} \vert q \rangle$ |
   | ~core_hamiltonian~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{h} \vert q \rangle$              |
 
    #+CALL: json(data=ao_1e_int, title="ao_1e_int")