mirror of
https://github.com/TREX-CoE/trexio.git
synced 2024-08-25 06:31:43 +02:00
Merge branch 'master' into cppcheck
This commit is contained in:
commit
3a4691e667
19
.github/workflows/actions.yml
vendored
19
.github/workflows/actions.yml
vendored
@ -20,7 +20,7 @@ jobs:
|
|||||||
message: ${{ steps.commit_message.outputs.message }}
|
message: ${{ steps.commit_message.outputs.message }}
|
||||||
steps:
|
steps:
|
||||||
- name: Checkout the repo
|
- name: Checkout the repo
|
||||||
uses: actions/checkout@v2
|
uses: actions/checkout@e2f20e631ae6d7dd3b768f56a5d2af784dd54791
|
||||||
# Gets the correct commit message for pull request
|
# Gets the correct commit message for pull request
|
||||||
with:
|
with:
|
||||||
ref: ${{ github.event.pull_request.head.sha }}
|
ref: ${{ github.event.pull_request.head.sha }}
|
||||||
@ -31,15 +31,13 @@ jobs:
|
|||||||
COMMIT_MSG=$(git log --no-merges -1 --oneline)
|
COMMIT_MSG=$(git log --no-merges -1 --oneline)
|
||||||
echo "::set-output name=message::$COMMIT_MSG"
|
echo "::set-output name=message::$COMMIT_MSG"
|
||||||
|
|
||||||
|
|
||||||
trexio_ubuntu:
|
trexio_ubuntu:
|
||||||
|
|
||||||
runs-on: ubuntu-20.04
|
|
||||||
name: x86 Ubuntu 20.04
|
name: x86 Ubuntu 20.04
|
||||||
|
runs-on: ubuntu-20.04
|
||||||
needs: get_commit_message
|
needs: get_commit_message
|
||||||
|
|
||||||
steps:
|
steps:
|
||||||
- uses: actions/checkout@v2
|
- uses: actions/checkout@e2f20e631ae6d7dd3b768f56a5d2af784dd54791
|
||||||
|
|
||||||
- name: install dependencies
|
- name: install dependencies
|
||||||
run: |
|
run: |
|
||||||
@ -84,7 +82,7 @@ jobs:
|
|||||||
if: >-
|
if: >-
|
||||||
contains(needs.get_commit_message.outputs.message, '[wheel build]') ||
|
contains(needs.get_commit_message.outputs.message, '[wheel build]') ||
|
||||||
github.event_name == 'release'
|
github.event_name == 'release'
|
||||||
uses: actions/upload-artifact@v2
|
uses: actions/upload-artifact@82c141cc518b40d92cc801eee768e7aafc9c2fa2
|
||||||
with:
|
with:
|
||||||
name: pytrexio-source
|
name: pytrexio-source
|
||||||
path: ./trexio-*.tar.gz
|
path: ./trexio-*.tar.gz
|
||||||
@ -114,12 +112,11 @@ jobs:
|
|||||||
run: make maintainer-clean
|
run: make maintainer-clean
|
||||||
|
|
||||||
trexio_macos:
|
trexio_macos:
|
||||||
|
|
||||||
runs-on: macos-11
|
|
||||||
name: x86 MacOS 11
|
name: x86 MacOS 11
|
||||||
|
runs-on: macos-11
|
||||||
|
|
||||||
steps:
|
steps:
|
||||||
- uses: actions/checkout@v2
|
- uses: actions/checkout@e2f20e631ae6d7dd3b768f56a5d2af784dd54791
|
||||||
|
|
||||||
- name: install dependencies
|
- name: install dependencies
|
||||||
run: |
|
run: |
|
||||||
@ -133,10 +130,10 @@ jobs:
|
|||||||
./configure FC=gfortran-10 --enable-silent-rules
|
./configure FC=gfortran-10 --enable-silent-rules
|
||||||
|
|
||||||
- name: compile TREXIO
|
- name: compile TREXIO
|
||||||
run: make -j 2
|
run: make -j3
|
||||||
|
|
||||||
- name: check TREXIO
|
- name: check TREXIO
|
||||||
run: make check
|
run: make -j3 check
|
||||||
|
|
||||||
- name: Archive test log file
|
- name: Archive test log file
|
||||||
if: failure()
|
if: failure()
|
||||||
|
@ -4,7 +4,7 @@ cmake_minimum_required(VERSION 3.16)
|
|||||||
|
|
||||||
# Initialize the CMake project.
|
# Initialize the CMake project.
|
||||||
project(Trexio
|
project(Trexio
|
||||||
VERSION 2.3.0
|
VERSION 2.3.1
|
||||||
DESCRIPTION "TREX I/O library"
|
DESCRIPTION "TREX I/O library"
|
||||||
LANGUAGES C Fortran
|
LANGUAGES C Fortran
|
||||||
)
|
)
|
||||||
|
28
README.md
28
README.md
@ -22,8 +22,8 @@ TREX library for efficient I/O.
|
|||||||
2. `gzip -cd trexio-<version>.tar.gz | tar xvf -`
|
2. `gzip -cd trexio-<version>.tar.gz | tar xvf -`
|
||||||
3. `cd trexio-<version>`
|
3. `cd trexio-<version>`
|
||||||
4. `./configure`
|
4. `./configure`
|
||||||
5. `make`
|
5. ```make -j`getconf _NPROCESSORS_ONLN` ```
|
||||||
6. `make check`
|
6. ```make -j`getconf _NPROCESSORS_ONLN` check```
|
||||||
7. `sudo make install`
|
7. `sudo make install`
|
||||||
|
|
||||||
|
|
||||||
@ -45,8 +45,8 @@ TREX library for efficient I/O.
|
|||||||
2. `cd trexio`
|
2. `cd trexio`
|
||||||
3. `./autogen.sh`
|
3. `./autogen.sh`
|
||||||
4. `./configure`
|
4. `./configure`
|
||||||
5. `make`
|
5. ```make -j`getconf _NPROCESSORS_ONLN` ```
|
||||||
6. `make check`
|
6. ```make -j`getconf _NPROCESSORS_ONLN` check```
|
||||||
7. `sudo make install`
|
7. `sudo make install`
|
||||||
|
|
||||||
## Installation procedure for CMake users (from the tarball or GitHub repo clone):
|
## Installation procedure for CMake users (from the tarball or GitHub repo clone):
|
||||||
@ -56,8 +56,8 @@ The aforementioned instructions rely on [Autotools](https://www.gnu.org/software
|
|||||||
|
|
||||||
1. `cmake -S. -Bbuild`
|
1. `cmake -S. -Bbuild`
|
||||||
2. `cd build`
|
2. `cd build`
|
||||||
3. `make`
|
3. ```make -j`getconf _NPROCESSORS_ONLN` ```
|
||||||
4. `ctest` (or `make test`)
|
4. ```ctest -j`getconf _NPROCESSORS_ONLN` ```
|
||||||
5. `sudo make install`
|
5. `sudo make install`
|
||||||
|
|
||||||
**Note: on systems with no `sudo` access, one can add `-DCMAKE_INSTALL_PREFIX=build` as an argument to the `cmake` command so that `make install/uninstall` can be run without `sudo` privileges.**
|
**Note: on systems with no `sudo` access, one can add `-DCMAKE_INSTALL_PREFIX=build` as an argument to the `cmake` command so that `make install/uninstall` can be run without `sudo` privileges.**
|
||||||
@ -73,7 +73,7 @@ The official releases of TREXIO `>2.0.0` are also available via the `conda-forge
|
|||||||
The pre-compiled stable binaries of `trexio` can be installed as follows:
|
The pre-compiled stable binaries of `trexio` can be installed as follows:
|
||||||
|
|
||||||
```
|
```
|
||||||
conda install trexio -c conda-forge
|
conda install -c conda-forge trexio
|
||||||
```
|
```
|
||||||
|
|
||||||
More details can be found in the corresponding [trexio-feedstock](https://github.com/conda-forge/trexio-feedstock).
|
More details can be found in the corresponding [trexio-feedstock](https://github.com/conda-forge/trexio-feedstock).
|
||||||
@ -88,7 +88,7 @@ Schema file contains the manifest specification for the `trexio` package.
|
|||||||
It can be installed as follows:
|
It can be installed as follows:
|
||||||
|
|
||||||
```
|
```
|
||||||
guix package --cores=<n_cores> --install-from-file=trexio.scm
|
guix package --cores=`getconf _NPROCESSORS_ONLN` --install-from-file=trexio.scm
|
||||||
```
|
```
|
||||||
|
|
||||||
## Installation procedure for Spack users
|
## Installation procedure for Spack users
|
||||||
@ -100,7 +100,7 @@ file contains the Spack specifications required to build different variants of `
|
|||||||
It can be installed as follows
|
It can be installed as follows
|
||||||
|
|
||||||
```
|
```
|
||||||
spack install --jobs <n_cores> trexio
|
spack install --jobs `getconf _NPROCESSORS_ONLN` trexio
|
||||||
```
|
```
|
||||||
|
|
||||||
## Installation procedure for Debian/Ubuntu users
|
## Installation procedure for Debian/Ubuntu users
|
||||||
@ -127,14 +127,14 @@ To build TREXIO without HDF5 back end, append `--without-hdf5` option to `config
|
|||||||
## Linking to your program
|
## Linking to your program
|
||||||
|
|
||||||
The `make install` command takes care of installing the TREXIO shared library on the user machine.
|
The `make install` command takes care of installing the TREXIO shared library on the user machine.
|
||||||
Once installed, add `-ltrexio` to the list of compiler options.
|
After installation, append `-ltrexio` to the list of compiler (`$LIBS`) options.
|
||||||
|
|
||||||
In some cases (e.g. when using custom `prefix` during configuration), the TREXIO library might end up installed in a directory, which is absent in the default `$LIBRARY_PATH`.
|
In some cases (e.g. when using custom installation prefix during configuration), the TREXIO library might end up installed in a directory, which is absent in the default `$LD_LIBRARY_PATH`.
|
||||||
In order to link the program against TREXIO, the search paths can be modified as follows:
|
In order to link the program against TREXIO, the search path can be modified as follows:
|
||||||
|
|
||||||
`export LIBRARY_PATH=$LIBRARY_PATH:<path_to_trexio>/lib`
|
`export LD_LIBRARY_PATH=$LD_LIBRARY_PATH:<path_to_trexio>/lib`
|
||||||
|
|
||||||
(same holds for `$LD_LIBRARY_PATH`). The `<path_to_trexio>` has to be replaced by the prefix used during the installation.
|
where the `<path_to_trexio>` has to be replaced by the prefix used during the installation.
|
||||||
|
|
||||||
If your project relies on CMake build system, feel free to use the
|
If your project relies on CMake build system, feel free to use the
|
||||||
[FindTREXIO.cmake](https://github.com/TREX-CoE/trexio/blob/master/cmake/FindTREXIO.cmake)
|
[FindTREXIO.cmake](https://github.com/TREX-CoE/trexio/blob/master/cmake/FindTREXIO.cmake)
|
||||||
|
@ -2,7 +2,7 @@
|
|||||||
# Process this file with autoconf to produce a configure script.
|
# Process this file with autoconf to produce a configure script.
|
||||||
|
|
||||||
AC_PREREQ([2.69])
|
AC_PREREQ([2.69])
|
||||||
AC_INIT([trexio],[2.3.0],[https://github.com/TREX-CoE/trexio/issues])
|
AC_INIT([trexio],[2.3.1],[https://github.com/TREX-CoE/trexio/issues])
|
||||||
|
|
||||||
AC_CONFIG_SRCDIR([Makefile.in])
|
AC_CONFIG_SRCDIR([Makefile.in])
|
||||||
AC_CONFIG_HEADERS([include/config.h])
|
AC_CONFIG_HEADERS([include/config.h])
|
||||||
|
@ -1 +1 @@
|
|||||||
__version__ = "1.3.0"
|
__version__ = "1.3.1"
|
||||||
|
@ -66,7 +66,7 @@ option(ENABLE_HDF5 "Enable HDF5 support" ON)
|
|||||||
|
|
||||||
if(ENABLE_HDF5)
|
if(ENABLE_HDF5)
|
||||||
# Try to detect HDF5 installation using built-in FindHDF5.cmake macro.
|
# Try to detect HDF5 installation using built-in FindHDF5.cmake macro.
|
||||||
find_package(HDF5 REQUIRED COMPONENTS C HL)
|
find_package(HDF5 REQUIRED COMPONENTS C)
|
||||||
|
|
||||||
if(HDF5_FOUND)
|
if(HDF5_FOUND)
|
||||||
message(STATUS "HDF5 version :: ${HDF5_VERSION}")
|
message(STATUS "HDF5 version :: ${HDF5_VERSION}")
|
||||||
@ -87,9 +87,7 @@ if(ENABLE_HDF5)
|
|||||||
# - include directories with HDF5 header files
|
# - include directories with HDF5 header files
|
||||||
target_include_directories(trexio PRIVATE ${HDF5_C_INCLUDE_DIRS})
|
target_include_directories(trexio PRIVATE ${HDF5_C_INCLUDE_DIRS})
|
||||||
# - link to HDF5 C libraries
|
# - link to HDF5 C libraries
|
||||||
target_link_libraries(trexio PRIVATE
|
target_link_libraries(trexio PRIVATE ${HDF5_C_LIBRARIES})
|
||||||
${HDF5_C_HL_LIBRARIES}
|
|
||||||
${HDF5_C_LIBRARIES})
|
|
||||||
endif()
|
endif()
|
||||||
|
|
||||||
# Private headers have to be listed as sources, otherwise they are installed
|
# Private headers have to be listed as sources, otherwise they are installed
|
||||||
|
@ -3327,7 +3327,7 @@ trexio_read_$group_dset$(trexio_t* const file,
|
|||||||
|
|
||||||
/* To be set by generator : number of unique dimensions
|
/* To be set by generator : number of unique dimensions
|
||||||
(e.g. 1 for ERI in AO basis because only ao_num is present in the list of dimensions) */
|
(e.g. 1 for ERI in AO basis because only ao_num is present in the list of dimensions) */
|
||||||
const uint32_t unique_rank = $group_dset_unique_rank$;
|
#define unique_rank $group_dset_unique_rank$
|
||||||
int64_t unique_dims[$group_dset_unique_rank$];
|
int64_t unique_dims[$group_dset_unique_rank$];
|
||||||
|
|
||||||
// Below part is populated by the generator when unique_rank > 1
|
// Below part is populated by the generator when unique_rank > 1
|
||||||
@ -3335,11 +3335,12 @@ trexio_read_$group_dset$(trexio_t* const file,
|
|||||||
|
|
||||||
/* Find the maximal value along all dimensions to define the compression technique in the back end */
|
/* Find the maximal value along all dimensions to define the compression technique in the back end */
|
||||||
int64_t max_dim = unique_dims[0];
|
int64_t max_dim = unique_dims[0];
|
||||||
if (unique_rank != 1) {
|
#if (unique_rank != 1)
|
||||||
for (uint32_t i = 1; i < unique_rank; i++) {
|
for (uint32_t i = 1; i < unique_rank; i++) {
|
||||||
if (unique_dims[i] > max_dim) max_dim = unique_dims[i];
|
if (unique_dims[i] > max_dim) max_dim = unique_dims[i];
|
||||||
}
|
|
||||||
}
|
}
|
||||||
|
#endif
|
||||||
|
#undef unique_rank
|
||||||
|
|
||||||
// introduce a new variable which will be modified with the number of integrals being read if EOF is encountered
|
// introduce a new variable which will be modified with the number of integrals being read if EOF is encountered
|
||||||
int64_t eof_read_size = 0L;
|
int64_t eof_read_size = 0L;
|
||||||
@ -3459,7 +3460,7 @@ trexio_write_$group_dset$(trexio_t* const file,
|
|||||||
|
|
||||||
/* To be set by generator : number of unique dimensions
|
/* To be set by generator : number of unique dimensions
|
||||||
(e.g. 1 for ERI in AO basis because only ao_num is present in the list of dimensions) */
|
(e.g. 1 for ERI in AO basis because only ao_num is present in the list of dimensions) */
|
||||||
const uint32_t unique_rank = $group_dset_unique_rank$;
|
#define unique_rank $group_dset_unique_rank$
|
||||||
int64_t unique_dims[$group_dset_unique_rank$];
|
int64_t unique_dims[$group_dset_unique_rank$];
|
||||||
|
|
||||||
// Below part is populated by the generator when unique_rank > 1
|
// Below part is populated by the generator when unique_rank > 1
|
||||||
@ -3467,11 +3468,12 @@ trexio_write_$group_dset$(trexio_t* const file,
|
|||||||
|
|
||||||
/* Find the maximal value along all dimensions to define the compression technique in the back end */
|
/* Find the maximal value along all dimensions to define the compression technique in the back end */
|
||||||
int64_t max_dim = unique_dims[0];
|
int64_t max_dim = unique_dims[0];
|
||||||
if (unique_rank != 1) {
|
#if (unique_rank != 1)
|
||||||
for (uint32_t i = 1; i < unique_rank; i++) {
|
for (uint32_t i = 1; i < unique_rank; i++) {
|
||||||
if (unique_dims[i] > max_dim) max_dim = unique_dims[i];
|
if (unique_dims[i] > max_dim) max_dim = unique_dims[i];
|
||||||
}
|
|
||||||
}
|
}
|
||||||
|
#endif
|
||||||
|
#undef unique_rank
|
||||||
|
|
||||||
// shift indices to be zero-based if Fortran API is used
|
// shift indices to be zero-based if Fortran API is used
|
||||||
if (file->one_based) {
|
if (file->one_based) {
|
||||||
@ -5619,19 +5621,15 @@ trexio_exit_code trexio_to_bitfield_list (const int32_t* orb_list,
|
|||||||
bit_list[j] = (bitfield_t) 0;
|
bit_list[j] = (bitfield_t) 0;
|
||||||
}
|
}
|
||||||
|
|
||||||
uint32_t i;
|
|
||||||
uint32_t k;
|
|
||||||
uint32_t iorb;
|
|
||||||
bitfield_t mask;
|
|
||||||
uint32_t nswaps = 0;
|
uint32_t nswaps = 0;
|
||||||
|
|
||||||
for (int32_t pos = 0 ; pos < occupied_num ; pos++) {
|
for (int32_t pos = 0 ; pos < occupied_num ; pos++) {
|
||||||
iorb = ((uint32_t) (orb_list[pos] + 1)) - TREXIO_ORBITAL_SHIFT;
|
const uint32_t iorb = ((uint32_t) (orb_list[pos] + 1)) - TREXIO_ORBITAL_SHIFT;
|
||||||
|
|
||||||
// Set the bit of to one
|
// Set the bit of to one
|
||||||
i = (uint32_t) (iorb >> TREXIO_NORB_PER_INT_SHIFT);
|
const uint32_t i = (uint32_t) (iorb >> TREXIO_NORB_PER_INT_SHIFT);
|
||||||
k = (uint32_t) (iorb & (TREXIO_NORB_PER_INT - 1) );
|
const uint32_t k = (uint32_t) (iorb & (TREXIO_NORB_PER_INT - 1) );
|
||||||
mask = ((bitfield_t) 1) << k;
|
bitfield_t mask = ((bitfield_t) 1) << k;
|
||||||
bit_list[i] |= mask;
|
bit_list[i] |= mask;
|
||||||
|
|
||||||
// Check for phase changes
|
// Check for phase changes
|
||||||
@ -5662,21 +5660,16 @@ trexio_exit_code trexio_to_orbital_list(const int32_t N_int,
|
|||||||
if (list == NULL) return TREXIO_INVALID_ARG_3;
|
if (list == NULL) return TREXIO_INVALID_ARG_3;
|
||||||
if (occupied_num == NULL) return TREXIO_INVALID_ARG_4;
|
if (occupied_num == NULL) return TREXIO_INVALID_ARG_4;
|
||||||
|
|
||||||
bitfield_t tmp;
|
int32_t k = 0;
|
||||||
int32_t shift;
|
int32_t shift = TREXIO_ORBITAL_SHIFT;
|
||||||
int32_t k;
|
|
||||||
int32_t pos;
|
|
||||||
|
|
||||||
k = 0;
|
|
||||||
shift = TREXIO_ORBITAL_SHIFT;
|
|
||||||
|
|
||||||
for (int32_t i=0 ; i<N_int ; i++)
|
for (int32_t i=0 ; i<N_int ; i++)
|
||||||
{
|
{
|
||||||
tmp = d1[i];
|
bitfield_t tmp = d1[i];
|
||||||
|
|
||||||
while (tmp != (bitfield_t) 0)
|
while (tmp != (bitfield_t) 0)
|
||||||
{
|
{
|
||||||
pos = trailz(tmp);
|
const int32_t pos = trailz(tmp);
|
||||||
if (pos < 0) return TREXIO_FAILURE;
|
if (pos < 0) return TREXIO_FAILURE;
|
||||||
|
|
||||||
list[k] = ( (int32_t) pos) + shift - 1;
|
list[k] = ( (int32_t) pos) + shift - 1;
|
||||||
|
@ -145,10 +145,10 @@ trexio_text_inquire (const char* file_name)
|
|||||||
if (file_exists) {
|
if (file_exists) {
|
||||||
|
|
||||||
bool is_a_directory = false;
|
bool is_a_directory = false;
|
||||||
#ifdef S_IFDIR
|
#if defined(S_IFDIR)
|
||||||
is_a_directory = st.st_mode & S_IFDIR;
|
is_a_directory = st.st_mode & S_IFDIR;
|
||||||
#elif S_ISDIR
|
#elif defined(S_ISDIR)
|
||||||
is_a_directory = S_ISDIR(s.st_mode);
|
is_a_directory = S_ISDIR(st.st_mode);
|
||||||
#else
|
#else
|
||||||
printf("Some important macros are missing for directory handling.\n");
|
printf("Some important macros are missing for directory handling.\n");
|
||||||
return TREXIO_FAILURE;
|
return TREXIO_FAILURE;
|
||||||
@ -162,6 +162,29 @@ trexio_text_inquire (const char* file_name)
|
|||||||
}
|
}
|
||||||
#+end_src
|
#+end_src
|
||||||
|
|
||||||
|
On non-POSIX file systems, the function ~mkdtemp~ might is not defined.
|
||||||
|
In that case, we define an alternate one, which is not as safe as the original one.
|
||||||
|
|
||||||
|
#+begin_src c :tangle basic_text.c
|
||||||
|
#if defined _POSIX_C_SOURCE && (_POSIX_C_SOURCE - 0) >= 200809L
|
||||||
|
#else
|
||||||
|
|
||||||
|
char* mkdtemp(char* template) {
|
||||||
|
char* dir = NULL;
|
||||||
|
dir = tmpnam(dir);
|
||||||
|
if (dir == NULL) return NULL;
|
||||||
|
|
||||||
|
if (mkdir(dir, S_IRWXU | S_IRWXG | S_IRWXO) != 0) {
|
||||||
|
return NULL;
|
||||||
|
}
|
||||||
|
|
||||||
|
strcpy(template, dir);
|
||||||
|
return template;
|
||||||
|
}
|
||||||
|
|
||||||
|
#endif
|
||||||
|
#+end_src
|
||||||
|
|
||||||
#+begin_src c :tangle basic_text.c
|
#+begin_src c :tangle basic_text.c
|
||||||
trexio_exit_code
|
trexio_exit_code
|
||||||
trexio_text_init (trexio_t* const file)
|
trexio_text_init (trexio_t* const file)
|
||||||
|
@ -60,8 +60,22 @@
|
|||||||
"1n9n1gbk5hgvg73am991xrv7ap002rz719a3nvh8m8ff9x10qd76"
|
"1n9n1gbk5hgvg73am991xrv7ap002rz719a3nvh8m8ff9x10qd76"
|
||||||
))))))
|
))))))
|
||||||
|
|
||||||
|
(define-public trexio-2.3
|
||||||
|
(package/inherit trexio-2.0
|
||||||
|
(version "2.3.0")
|
||||||
|
(source (origin
|
||||||
|
(method url-fetch)
|
||||||
|
(uri (string-append "https://github.com/TREX-CoE/trexio/releases/download/v" version
|
||||||
|
"/trexio-" version
|
||||||
|
".tar.gz"))
|
||||||
|
(sha256
|
||||||
|
(base32
|
||||||
|
;; the hash below is produced by guix download <url>
|
||||||
|
"183wljg1avsia2pf2wb59s2i2qw6y19qfw164ffy1g024b6362ii"
|
||||||
|
))))))
|
||||||
|
|
||||||
(define-public trexio
|
(define-public trexio
|
||||||
;; Default version of TREXIO.
|
;; Default version of TREXIO.
|
||||||
trexio-2.2)
|
trexio-2.3)
|
||||||
|
|
||||||
trexio
|
trexio
|
||||||
|
26
trex.org
26
trex.org
@ -386,20 +386,22 @@ prim_factor =
|
|||||||
\[
|
\[
|
||||||
V_A^{\text{ECP}} =
|
V_A^{\text{ECP}} =
|
||||||
V_{A \ell_{\max}+1} +
|
V_{A \ell_{\max}+1} +
|
||||||
\sum_{\ell=0}^{\ell_{\max}} V_{A \ell}
|
\sum_{\ell=0}^{\ell_{\max}}
|
||||||
\sum_{m=-\ell}^{\ell} | Y_{\ell m} \rangle \langle Y_{\ell m} |
|
\delta V_{A \ell}\sum_{m=-\ell}^{\ell} | Y_{\ell m} \rangle \langle Y_{\ell m} |
|
||||||
\]
|
\]
|
||||||
|
|
||||||
The first term in the equation above is sometimes attributed to the local channel,
|
The first term in this equation is attributed to the local channel, while
|
||||||
while the remaining terms correspond to the non-local channel projections.
|
the remaining terms correspond to non-local channel projections. $\ell_{\max}$
|
||||||
|
refers to the maximum angular momentum in the non-local component of the ECP.
|
||||||
All the functions $V_{A\ell}$ are parameterized as:
|
The functions \(\delta V_{A \ell}\) and \(V_{A \ell_{\max}+1}\) are parameterized as:
|
||||||
\[
|
\begin{eqnarray}
|
||||||
V_{A \ell}(\mathbf{r}) =
|
\delta V_{A \ell}(\mathbf{r}) &=&
|
||||||
\sum_{q=1}^{N_{q \ell}}
|
\sum_{q=1}^{N_{q \ell}}
|
||||||
\beta_{A q \ell}\, |\mathbf{r}-\mathbf{R}_{A}|^{n_{A q \ell}}\,
|
\beta_{A q \ell}\, |\mathbf{r}-\mathbf{R}_{A}|^{n_{A q \ell}}\,
|
||||||
e^{-\alpha_{A q \ell} |\mathbf{r}-\mathbf{R}_{A}|^2 }
|
e^{-\alpha_{A q \ell} |\mathbf{r}-\mathbf{R}_{A}|^2 } \nonumber\\
|
||||||
\].
|
V_{A \ell_{\max}+1}(\mathbf{r}) &=& -\frac{Z_\text{eff}}{|\mathbf{r}-\mathbf{R}_{A}|}+\delta V_{A \ell_{\max}+1}(\mathbf{r})
|
||||||
|
\end{eqnarray}
|
||||||
|
where $Z_\text{eff}$ is the effective nuclear charge of the center.
|
||||||
|
|
||||||
See http://dx.doi.org/10.1063/1.4984046 or https://doi.org/10.1063/1.5121006 for more info.
|
See http://dx.doi.org/10.1063/1.4984046 or https://doi.org/10.1063/1.5121006 for more info.
|
||||||
|
|
||||||
|
Loading…
Reference in New Issue
Block a user