diff --git a/CMakeLists.txt b/CMakeLists.txt index 866b0b7..faf56bd 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -4,7 +4,7 @@ cmake_minimum_required(VERSION 3.16) # Initialize the CMake project. project(Trexio - VERSION 2.1.0 + VERSION 2.2.0 DESCRIPTION "TREX I/O library" LANGUAGES C Fortran ) diff --git a/ChangeLog b/ChangeLog index f5baf15..e73227b 100644 --- a/ChangeLog +++ b/ChangeLog @@ -4,6 +4,7 @@ CHANGES 2.2 --- +- Merged local and non-local pseudopotential integrals in #86 - 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 635f265..dbdc2f5 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],[2.1.0],[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]) diff --git a/trex.org b/trex.org index ee44e55..61233c9 100644 --- a/trex.org +++ b/trex.org @@ -481,22 +481,20 @@ 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 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_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)~ | $\langle p \vert \hat{h} \vert q \rangle$ | + | 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)~ | $\langle p \vert \hat{h} \vert q \rangle$ | #+CALL: json(data=ao_1e_int, title="ao_1e_int") @@ -507,8 +505,7 @@ prim_factor = "overlap" : [ "float", [ "ao.num", "ao.num" ] ] , "kinetic" : [ "float", [ "ao.num", "ao.num" ] ] , "potential_n_e" : [ "float", [ "ao.num", "ao.num" ] ] - , "ecp_local" : [ "float", [ "ao.num", "ao.num" ] ] - , "ecp_non_local" : [ "float", [ "ao.num", "ao.num" ] ] + , "ecp" : [ "float", [ "ao.num", "ao.num" ] ] , "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ] } , #+end_src @@ -587,14 +584,13 @@ prim_factor = the basis of molecular orbitals. #+NAME: mo_1e_int - | Variable | Type | Dimensions | Description | - |--------------------+---------+--------------------+-----------------------------------------------------------| - | ~overlap~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert j \rangle$ | - | ~kinetic~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{T}_e \vert j \rangle$ | - | ~potential_n_e~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{V}_{\text{ne}} \vert j \rangle$ | - | ~ecp_local~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{V}_{\text{ecp,l}} \vert j \rangle$ | - | ~ecp_non_local~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{V}_{\text{ecp,nl}} \vert j \rangle$ | - | ~core_hamiltonian~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{h} \vert j \rangle$ | + | Variable | Type | Dimensions | Description | + |--------------------+---------+--------------------+--------------------------------------------------------| + | ~overlap~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert j \rangle$ | + | ~kinetic~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{T}_e \vert j \rangle$ | + | ~potential_n_e~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{V}_{\text{ne}} \vert j \rangle$ | + | ~ecp~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{V}_{\text{ECP}} \vert j \rangle$ | + | ~core_hamiltonian~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{h} \vert j \rangle$ | #+CALL: json(data=mo_1e_int, title="mo_1e_int") @@ -605,8 +601,7 @@ prim_factor = "overlap" : [ "float", [ "mo.num", "mo.num" ] ] , "kinetic" : [ "float", [ "mo.num", "mo.num" ] ] , "potential_n_e" : [ "float", [ "mo.num", "mo.num" ] ] - , "ecp_local" : [ "float", [ "mo.num", "mo.num" ] ] - , "ecp_non_local" : [ "float", [ "mo.num", "mo.num" ] ] + , "ecp" : [ "float", [ "mo.num", "mo.num" ] ] , "core_hamiltonian" : [ "float", [ "mo.num", "mo.num" ] ] } , #+end_src