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https://github.com/TREX-CoE/trexio.git
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Merge branch 'master' of github.com:TREX-CoE/trexio
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commit
3a64c62c5f
@ -4,7 +4,7 @@ cmake_minimum_required(VERSION 3.16)
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# Initialize the CMake project.
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# Initialize the CMake project.
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project(Trexio
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project(Trexio
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VERSION 2.1.0
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VERSION 2.2.0
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DESCRIPTION "TREX I/O library"
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DESCRIPTION "TREX I/O library"
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LANGUAGES C Fortran
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LANGUAGES C Fortran
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)
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)
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@ -4,6 +4,7 @@ CHANGES
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2.2
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2.2
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---
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---
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- Merged local and non-local pseudopotential integrals in #86
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- Fixed backwards incompatibility of the `TREXIO_TEXT` back end in #82
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- Fixed backwards incompatibility of the `TREXIO_TEXT` back end in #82
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- Added `TREXIO_AUTO` back end for read-only mode (`r`) in PR #80
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- Added `TREXIO_AUTO` back end for read-only mode (`r`) in PR #80
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- Added unsafe mode (`u`) to `trexio_open`. When enabled, data can be
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- Added unsafe mode (`u`) to `trexio_open`. When enabled, data can be
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@ -2,7 +2,7 @@
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# Process this file with autoconf to produce a configure script.
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# Process this file with autoconf to produce a configure script.
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AC_PREREQ([2.69])
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AC_PREREQ([2.69])
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AC_INIT([trexio],[2.1.0],[https://github.com/TREX-CoE/trexio/issues])
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AC_INIT([trexio],[2.2.0],[https://github.com/TREX-CoE/trexio/issues])
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AC_CONFIG_SRCDIR([Makefile.in])
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AC_CONFIG_SRCDIR([Makefile.in])
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AC_CONFIG_HEADERS([include/config.h])
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AC_CONFIG_HEADERS([include/config.h])
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39
trex.org
39
trex.org
@ -481,22 +481,20 @@ prim_factor =
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\mathbf{r}_i \vert} \] : electron-nucleus attractive potential,
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\mathbf{r}_i \vert} \] : electron-nucleus attractive potential,
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- \[ \hat{T}_{\text{e}} =
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- \[ \hat{T}_{\text{e}} =
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\sum_{i=1}^{N_\text{elec}} -\frac{1}{2}\hat{\Delta}_i \] : electronic kinetic energy
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\sum_{i=1}^{N_\text{elec}} -\frac{1}{2}\hat{\Delta}_i \] : electronic kinetic energy
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- $\hat{h} = \hat{T}_\text{e} + \hat{V}_\text{ne} +
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- $\hat{h} = \hat{T}_\text{e} + \hat{V}_\text{ne} + \hat{V}_\text{ECP}$ : core electronic Hamiltonian
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\hat{V}_\text{ecp,l} + \hat{V}_\text{ecp,nl}$ : core electronic Hamiltonian
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The one-electron integrals for a one-electron operator $\hat{O}$ are
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The one-electron integrals for a one-electron operator $\hat{O}$ are
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\[ \langle p \vert \hat{O} \vert q \rangle \], returned as a matrix
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\[ \langle p \vert \hat{O} \vert q \rangle \], returned as a matrix
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over atomic orbitals.
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over atomic orbitals.
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#+NAME: ao_1e_int
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#+NAME: ao_1e_int
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| Variable | Type | Dimensions | Description |
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| Variable | Type | Dimensions | Description |
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|--------------------+---------+--------------------+-----------------------------------------------------------|
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|--------------------+---------+--------------------+--------------------------------------------------------|
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| ~overlap~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert q \rangle$ |
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| ~overlap~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert q \rangle$ |
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| ~kinetic~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{T}_e \vert q \rangle$ |
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| ~kinetic~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{T}_e \vert q \rangle$ |
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| ~potential_n_e~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{V}_{\text{ne}} \vert q \rangle$ |
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| ~potential_n_e~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{V}_{\text{ne}} \vert q \rangle$ |
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| ~ecp_local~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{V}_{\text{ecp,l}} \vert q \rangle$ |
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| ~ecp~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{V}_{\text{ecp}} \vert q \rangle$ |
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| ~ecp_non_local~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{V}_{\text{ecp,nl}} \vert q \rangle$ |
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| ~core_hamiltonian~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{h} \vert q \rangle$ |
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| ~core_hamiltonian~ | ~float~ | ~(ao.num, ao.num)~ | $\langle p \vert \hat{h} \vert q \rangle$ |
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#+CALL: json(data=ao_1e_int, title="ao_1e_int")
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#+CALL: json(data=ao_1e_int, title="ao_1e_int")
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@ -507,8 +505,7 @@ prim_factor =
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"overlap" : [ "float", [ "ao.num", "ao.num" ] ]
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"overlap" : [ "float", [ "ao.num", "ao.num" ] ]
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, "kinetic" : [ "float", [ "ao.num", "ao.num" ] ]
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, "kinetic" : [ "float", [ "ao.num", "ao.num" ] ]
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, "potential_n_e" : [ "float", [ "ao.num", "ao.num" ] ]
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, "potential_n_e" : [ "float", [ "ao.num", "ao.num" ] ]
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, "ecp_local" : [ "float", [ "ao.num", "ao.num" ] ]
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, "ecp" : [ "float", [ "ao.num", "ao.num" ] ]
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, "ecp_non_local" : [ "float", [ "ao.num", "ao.num" ] ]
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, "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ]
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, "core_hamiltonian" : [ "float", [ "ao.num", "ao.num" ] ]
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} ,
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} ,
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#+end_src
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#+end_src
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@ -587,14 +584,13 @@ prim_factor =
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the basis of molecular orbitals.
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the basis of molecular orbitals.
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#+NAME: mo_1e_int
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#+NAME: mo_1e_int
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| Variable | Type | Dimensions | Description |
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| Variable | Type | Dimensions | Description |
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|--------------------+---------+--------------------+-----------------------------------------------------------|
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|--------------------+---------+--------------------+--------------------------------------------------------|
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| ~overlap~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert j \rangle$ |
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| ~overlap~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert j \rangle$ |
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| ~kinetic~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{T}_e \vert j \rangle$ |
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| ~kinetic~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{T}_e \vert j \rangle$ |
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| ~potential_n_e~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{V}_{\text{ne}} \vert j \rangle$ |
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| ~potential_n_e~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{V}_{\text{ne}} \vert j \rangle$ |
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| ~ecp_local~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{V}_{\text{ecp,l}} \vert j \rangle$ |
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| ~ecp~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{V}_{\text{ECP}} \vert j \rangle$ |
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| ~ecp_non_local~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{V}_{\text{ecp,nl}} \vert j \rangle$ |
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| ~core_hamiltonian~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{h} \vert j \rangle$ |
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| ~core_hamiltonian~ | ~float~ | ~(mo.num, mo.num)~ | $\langle i \vert \hat{h} \vert j \rangle$ |
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#+CALL: json(data=mo_1e_int, title="mo_1e_int")
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#+CALL: json(data=mo_1e_int, title="mo_1e_int")
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@ -605,8 +601,7 @@ prim_factor =
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"overlap" : [ "float", [ "mo.num", "mo.num" ] ]
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"overlap" : [ "float", [ "mo.num", "mo.num" ] ]
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, "kinetic" : [ "float", [ "mo.num", "mo.num" ] ]
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, "kinetic" : [ "float", [ "mo.num", "mo.num" ] ]
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, "potential_n_e" : [ "float", [ "mo.num", "mo.num" ] ]
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, "potential_n_e" : [ "float", [ "mo.num", "mo.num" ] ]
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, "ecp_local" : [ "float", [ "mo.num", "mo.num" ] ]
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, "ecp" : [ "float", [ "mo.num", "mo.num" ] ]
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, "ecp_non_local" : [ "float", [ "mo.num", "mo.num" ] ]
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, "core_hamiltonian" : [ "float", [ "mo.num", "mo.num" ] ]
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, "core_hamiltonian" : [ "float", [ "mo.num", "mo.num" ] ]
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} ,
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} ,
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#+end_src
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#+end_src
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