@@ -388,8 +388,8 @@ 1 Format specification
-
- 1.1 Organization of the data
+
+ 1.1 Organization of the data
The data in TREXIO are organized into groups, each containing
@@ -405,8 +405,8 @@ 1.1 Organization of th
-
- 1.2 Data types
+
+ 1.2 Data types
So that TREXIO can be used in any language, we use a limited number
@@ -473,8 +473,8 @@ 1.2 Data types
- |
@@ -497,8 +497,8 @@ 2 The TREXIO library
-
- 2.1 The front-end
+
+ 2.1 The front-end
By using the TREXIO library, users can store and extract data in a
@@ -539,8 +539,8 @@ 2.1 The front-end
-
- 2.2 The back-end
+
+ 2.2 The back-end
At present, TREXIO supports two back-ends: one relying only on the
@@ -610,8 +610,8 @@ 2.2 The back-end
-
- 2.3 Supported languages
+
+ 2.3 Supported languages
One of the main benefits of using C as the interface for a library is
@@ -668,8 +668,8 @@ 2.3 Supported language
-
- 2.4 Source code generation and documentation
+
+ 2.4 Source code generation and documentation
Source code generation is a valuable technique that can significantly
@@ -723,8 +723,8 @@ 2.4 Source code genera
-
- 2.5 Availability
+
+ 2.5 Availability
The TREXIO library is designed to be portable and easy to install
@@ -754,7 +754,7 @@ 2.5 Availability
Author: TREX-CoE
- Created: 2024-03-15 Fri 16:53
+ Created: 2024-03-22 Fri 14:46
Validate
diff --git a/templator_front.html b/templator_front.html
index fe65c868..bc3f037d 100644
--- a/templator_front.html
+++ b/templator_front.html
@@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
-
+
Front end API
@@ -346,207 +346,207 @@ Front end API
Table of Contents
-
- 1 Coding conventions
+
+ 1 Coding conventions
- integer types will be defined using types given in
stdint.h
@@ -561,8 +561,8 @@ 1 Coding conventions
-
- 1.1 Memory allocation
+
+ 1.1 Memory allocation
Memory allocation of structures can be facilitated by using the
@@ -598,8 +598,8 @@ 1.1 Memory allocation<
-
- 2 Front end
+
+ 2 Front end
All calls to TREXIO are thread-safe.
@@ -607,10 +607,10 @@ 2 Front end
-
- 2.1 Error handling
+
+ 2.1 Error handling
-
+
@@ -905,8 +905,8 @@ 2.1 Error handling
-
- 2.1.1 Decoding errors
+
+ 2.1.1 Decoding errors
The trexio_string_of_error converts an exit code into a string. The
@@ -932,8 +932,8 @@ 2.1.1 Decoding errors<
-
- 2.1.1.1 C source code
+
+ 2.1.1.1 C source code
const char*
@@ -1071,8 +1071,8 @@ 2.1.1.1 C source code<
-
- 2.1.1.2 Fortran interface
+
+ 2.1.1.2 Fortran interface
interface
@@ -1088,8 +1088,8 @@ 2.1.1.2 Fortran interf
-
- 2.1.1.3 Python interface
+
+ 2.1.1.3 Python interface
class Error(Exception):
@@ -1122,8 +1122,8 @@ 2.1.1.3 Python interfa
-
- 2.2 Back ends
+
+ 2.2 Back ends
TREXIO has several back ends:
@@ -1152,8 +1152,8 @@ 2.2 Back ends
-
- 2.2.1 C
+
+ 2.2.1 C
typedef int32_t back_end_t;
@@ -1202,8 +1202,8 @@ 2.2.1 C
-
- 2.2.2 Fortran
+
+ 2.2.2 Fortran
integer(trexio_back_end_t), parameter :: TREXIO_HDF5 = 0
@@ -1242,8 +1242,8 @@ 2.2.2 Fortran
-
- 2.2.3 Python
+
+ 2.2.3 Python
# define TREXIO back ends
@@ -1258,8 +1258,8 @@ 2.2.3 Python
-
- 2.3 Read/write behavior
+
+ 2.3 Read/write behavior
Every time a reading function is called, the data is read from the
@@ -1288,8 +1288,8 @@ 2.3 Read/write behavio
-
- 2.4 TREXIO file type
+
+ 2.4 TREXIO file type
trexio_s is the the main type for TREXIO files, visible to the users
@@ -1453,8 +1453,8 @@ 2.4 TREXIO file type
-
- 2.5 File opening
+
+ 2.5 File opening
trexio_open creates a new TREXIO file or opens the existing one.
@@ -1510,8 +1510,8 @@ 2.5 File opening
-
- 2.5.1 C
+
+ 2.5.1 C
trexio_t*
@@ -1828,8 +1828,8 @@ 2.5.1 C
-
- 2.5.2 Fortran
+
+ 2.5.2 Fortran
interface
@@ -1847,8 +1847,8 @@ 2.5.2 Fortran
-
- 2.5.3 Python
+
+ 2.5.3 Python
def _open(file_name: str, mode: str, back_end: int):
@@ -1896,8 +1896,8 @@ 2.5.3 Python
-
- 2.5.4 Zero-based versus one-based arrays of indices
+
+ 2.5.4 Zero-based versus one-based arrays of indices
Because arrays are zero-based in Fortran, we need to set a flag to
@@ -1930,8 +1930,8 @@ 2.5.4 Zero-based versu
-
- 2.6 File closing
+
+ 2.6 File closing
trexio_close closes an existing trexio_t file.
@@ -1948,8 +1948,8 @@ 2.6 File closing
-
- 2.6.1 C
+
+ 2.6.1 C
trexio_exit_code
@@ -2034,8 +2034,8 @@ 2.6.1 C
-
- 2.6.2 Fortran
+
+ 2.6.2 Fortran
interface
@@ -2050,8 +2050,8 @@ 2.6.2 Fortran
-
- 2.6.3 Python
+
+ 2.6.3 Python
def _close(trexio_file):
@@ -2069,8 +2069,8 @@ 2.6.3 Python
-
- 2.7 File flushing
+
+ 2.7 File flushing
trexio_flush flushes all buffers into the trexio_t file.
@@ -2087,8 +2087,8 @@ 2.7 File flushing
-
- 2.7.1 C
+
+ 2.7.1 C
trexio_exit_code
@@ -2129,8 +2129,8 @@ 2.7.1 C
-
- 2.7.2 Fortran
+
+ 2.7.2 Fortran
interface
@@ -2145,8 +2145,8 @@ 2.7.2 Fortran
-
- 2.7.3 Python
+
+ 2.7.3 Python
def flush(trexio_file):
@@ -2164,8 +2164,8 @@ 2.7.3 Python
-
- 2.8 File existence
+
+ 2.8 File existence
trexio_inquire check whether TREXIO file exists.
@@ -2202,8 +2202,8 @@ 2.8 File existence
-
- 2.8.1 C
+
+ 2.8.1 C
trexio_exit_code
@@ -2233,8 +2233,8 @@ 2.8.1 C
-
- 2.8.2 Fortran
+
+ 2.8.2 Fortran
The function below is a C binding.
@@ -2254,8 +2254,8 @@ 2.8.2 Fortran
-
- 2.8.3 Python
+
+ 2.8.3 Python
def _inquire(file_name: str) -> bool:
@@ -2274,8 +2274,8 @@ 2.8.3 Python
-
- 2.9 File copy
+
+ 2.9 File copy
trexio_cp copies a TREXIO file using cp. The destination file
@@ -2298,8 +2298,8 @@ 2.9 File copy
-
- 2.9.1 C
+
+ 2.9.1 C
@@ -2372,8 +2372,8 @@ 2.9.1 C
-
- 2.9.2 Fortran
+
+ 2.9.2 Fortran
interface
@@ -2388,8 +2388,8 @@ 2.9.2 Fortran
-
- 2.9.3 Python
+
+ 2.9.3 Python
def _cp(source: str, destination: str):
@@ -2421,8 +2421,8 @@ 2.9.3 Python
-
- 2.10 File state
+
+ 2.10 File state
Note: the use of the functions below is discouraged as of version 2.3.0.
@@ -2459,8 +2459,8 @@ 2.10 File state
-
- 2.10.1 C
+
+ 2.10.1 C
trexio_exit_code
@@ -2504,8 +2504,8 @@ 2.10.1 C
-
- 2.10.2 Fortran
+
+ 2.10.2 Fortran
interface
@@ -2530,8 +2530,8 @@ 2.10.2 Fortran
-
- 2.10.3 Python
+
+ 2.10.3 Python
See TREXIO File Python class.
@@ -2540,8 +2540,8 @@ 2.10.3 Python
-
- 2.11 Tasks to be done before closing
+
+ 2.11 Tasks to be done before closing
trexio_exit_code
@@ -2642,12 +2642,12 @@ 2.11 Tasks to be done
-
- 3 Templates for front end
+
+ 3 Templates for front end
-
- 3.1 Description
+
+ 3.1 Description
Consider the following block of trex.json:
@@ -2868,12 +2868,12 @@ 3.1 Description
-
- 3.2 Templates for front end hasgroup functions
+
+ 3.2 Templates for front end hasgroup functions
-
- 3.2.1 Introduction
+
+ 3.2.1 Introduction
This section concerns API calls related to TREXIO groups
@@ -2903,8 +2903,8 @@ 3.2.1 Introduction
-
- 3.2.2 C templates for front end
+
+ 3.2.2 C templates for front end
The C templates that correspond to each of the abovementioned
@@ -2913,12 +2913,12 @@ 3.2.2 C templates for
-
- 3.2.2.1 Function declarations
+
+ 3.2.2.1 Function declarations
-
- 3.2.2.2 Source code
+
+ 3.2.2.2 Source code
trexio_exit_code
@@ -2955,8 +2955,8 @@ 3.2.2.2 Source code
-
- 3.2.3 Fortran templates for front end
+
+ 3.2.3 Fortran templates for front end
The Fortran templates that provide an access to the C API calls from Fortran.
@@ -2976,8 +2976,8 @@ 3.2.3 Fortran template
-
- 3.2.4 Python templates for front end
+
+ 3.2.4 Python templates for front end
def has_$group$(trexio_file) -> bool:
@@ -3004,12 +3004,12 @@ 3.2.4 Python templates
-
- 3.3 Templates for front end has/read/write a single numerical attribute
+
+ 3.3 Templates for front end has/read/write a single numerical attribute
-
- 3.3.1 Introduction
+
+ 3.3.1 Introduction
This section concerns API calls related to numerical attributes,
@@ -3080,8 +3080,8 @@ 3.3.1 Introduction
-
- 3.3.2 C templates for front end
+
+ 3.3.2 C templates for front end
The C templates that correspond to each of the abovementioned
@@ -3095,12 +3095,12 @@ 3.3.2 C templates for
-
- 3.3.2.1 Function declarations
+
+ 3.3.2.1 Function declarations
-
- 3.3.2.2 Source code for double precision functions
+
+ 3.3.2.2 Source code for double precision functions
trexio_exit_code
@@ -3181,8 +3181,8 @@ 3.3.2.2 Source code fo
-
- 3.3.2.3 Source code for single precision functions
+
+ 3.3.2.3 Source code for single precision functions
trexio_exit_code
@@ -3270,8 +3270,8 @@ 3.3.2.3 Source code fo
-
- 3.3.2.4 Source code for default functions
+
+ 3.3.2.4 Source code for default functions
trexio_exit_code
@@ -3326,8 +3326,8 @@ 3.3.2.4 Source code fo
-
- 3.3.3 Fortran templates for front end
+
+ 3.3.3 Fortran templates for front end
The Fortran templates that provide an access to the C API calls from Fortran.
@@ -3419,8 +3419,8 @@ 3.3.3 Fortran template
-
- 3.3.4 Python templates for front end
+
+ 3.3.4 Python templates for front end
def write_$group_num$(trexio_file, num_w: $group_num_py_dtype$) -> None:
@@ -3493,12 +3493,12 @@ 3.3.4 Python templates
-
- 3.4 Templates for front end has/read/write a dataset of numerical data
+
+ 3.4 Templates for front end has/read/write a dataset of numerical data
-
- 3.4.1 Introduction
+
+ 3.4.1 Introduction
This section concerns API calls related to datasets.
@@ -3580,8 +3580,8 @@ 3.4.1 Introduction
-
- 3.4.2 C templates for front end
+
+ 3.4.2 C templates for front end
The C templates that correspond to each of the abovementioned functions can be found below.
@@ -3592,12 +3592,12 @@ 3.4.2 C templates for
-
- 3.4.2.1 Function declarations
+
+ 3.4.2.1 Function declarations
-
- 3.4.2.2 Source code for double precision functions
+
+ 3.4.2.2 Source code for double precision functions
trexio_exit_code
@@ -3760,8 +3760,8 @@ 3.4.2.2 Source code fo
-
- 3.4.2.3 Source code for single precision functions
+
+ 3.4.2.3 Source code for single precision functions
trexio_exit_code
@@ -3912,11 +3912,11 @@ 3.4.2.3 Source code fo
-
- 3.4.2.4 Source code for memory-safe functions
+
+ 3.4.2.4 Source code for memory-safe functions
- trexio_exit_code rc;
+trexio_exit_code rc;
int64_t $group_dset_dim$ = 0;
/* Error handling for this call is added by the generator */
@@ -4072,8 +4072,8 @@ 3.4.2.4 Source code fo
-
- 3.4.2.5 Source code for default functions
+
+ 3.4.2.5 Source code for default functions
trexio_exit_code
@@ -4148,8 +4148,8 @@ 3.4.2.5 Source code fo
-
- 3.4.3 Fortran templates for front end
+
+ 3.4.3 Fortran templates for front end
The Fortran templates that provide an access to the C API calls from Fortran.
@@ -4241,8 +4241,8 @@ 3.4.3 Fortran template
-
- 3.4.4 Python templates for front end
+
+ 3.4.4 Python templates for front end
def write_$group_dset$(trexio_file, dset_w) -> None:
@@ -4414,12 +4414,12 @@ 3.4.4 Python templates
-
- 3.5 Templates for front end has/read/write a dataset of sparse data
+
+ 3.5 Templates for front end has/read/write a dataset of sparse data
-
- 3.5.1 Introduction
+
+ 3.5.1 Introduction
Sparse data structures are used typically for large tensors such as
@@ -4580,16 +4580,16 @@ 3.5.1 Introduction
-
- 3.5.2 C templates for front end
+
+ 3.5.2 C templates for front end
-
- 3.5.2.1 Function declarations
+
+ 3.5.2.1 Function declarations
-
- 3.5.2.2 Source code for default functions
+
+ 3.5.2.2 Source code for default functions
trexio_exit_code trexio_read_safe_$group_dset$(trexio_t* const file,
@@ -4892,8 +4892,8 @@ 3.5.2.2 Source code fo
-
- 3.5.3 Fortran templates for front end
+
+ 3.5.3 Fortran templates for front end
The Fortran templates that provide an access to the C API calls from Fortran.
@@ -4994,8 +4994,8 @@ 3.5.3 Fortran template
-
- 3.5.4 Python templates for front end
+
+ 3.5.4 Python templates for front end
def write_$group_dset$(trexio_file: File, offset_file: int, buffer_size: int, indices: list, values: list) -> None:
@@ -5197,12 +5197,12 @@ 3.5.4 Python templates
-
- 3.6 Templates for front end has/read/write a dataset of strings
+
+ 3.6 Templates for front end has/read/write a dataset of strings
-
- 3.6.1 Introduction
+
+ 3.6.1 Introduction
This section concerns API calls related to datasets of strings.
@@ -5242,8 +5242,8 @@ 3.6.1 Introduction
-
- 3.6.2 C templates for front end
+
+ 3.6.2 C templates for front end
First parameter is the TREXIO file handle. Second parameter is the variable to be written/read
@@ -5251,12 +5251,12 @@ 3.6.2 C templates for
-
- 3.6.2.1 Function declarations
+
+ 3.6.2.1 Function declarations
-
- 3.6.2.2 Source code for default functions
+
+ 3.6.2.2 Source code for default functions
trexio_exit_code
@@ -5506,8 +5506,8 @@ 3.6.2.2 Source code fo
-
- 3.6.3 Fortran templates for front end
+
+ 3.6.3 Fortran templates for front end
The Fortran templates that provide an access to the C API calls from Fortran.
@@ -5606,8 +5606,8 @@ 3.6.3 Fortran template
-
- 3.6.4 Python templates for front end
+
+ 3.6.4 Python templates for front end
def write_$group_dset$(trexio_file, dset_w: list) -> None:
@@ -5708,8 +5708,8 @@ 3.6.4 Python templates
-
- 3.7 Templates for front end has/read/write a buffered vector
+
+ 3.7 Templates for front end has/read/write a buffered vector
This corresponds to the buffer data type and is particularly useful for incremental additiona of values like
@@ -5774,8 +5774,8 @@ 3.7 Templates for fron
-
- 3.7.1 C source code
+
+ 3.7.1 C source code
trexio_exit_code
@@ -5953,8 +5953,8 @@ 3.7.1 C source code
-
- 3.7.2 Fortran interface
+
+ 3.7.2 Fortran interface
The Fortran templates that provide an access to the C API calls from Fortran.
@@ -6042,8 +6042,8 @@ 3.7.2 Fortran interfac
-
- 3.7.3 Python interface
+
+ 3.7.3 Python interface
def write_$group_dset$(trexio_file: File, offset_file: int, buffer_size: int, dset) -> None:
@@ -6194,12 +6194,12 @@ 3.7.3 Python interface
-
- 3.8 Templates for front end has/read/write a single string attribute
+
+ 3.8 Templates for front end has/read/write a single string attribute
-
- 3.8.1 Introduction
+
+ 3.8.1 Introduction
This section concerns API calls related to string attributes.
@@ -6239,16 +6239,16 @@ 3.8.1 Introduction
-
- 3.8.2 C templates for front end
+
+ 3.8.2 C templates for front end
-
- 3.8.2.1 Function declarations
+
+ 3.8.2.1 Function declarations
-
- 3.8.2.2 Source code for default functions
+
+ 3.8.2.2 Source code for default functions
trexio_exit_code
@@ -6352,8 +6352,8 @@ 3.8.2.2 Source code fo
-
- 3.8.3 Fortran templates for front end
+
+ 3.8.3 Fortran templates for front end
The Fortran templates that provide an access to the C API calls from Fortran.
@@ -6433,8 +6433,8 @@ 3.8.3 Fortran template
-
- 3.8.4 Python templates for front end
+
+ 3.8.4 Python templates for front end
def write_$group_str$(trexio_file, str_w: str) -> None:
@@ -6509,12 +6509,12 @@ 3.8.4 Python templates
-
- 3.9 Templates for front end delete an entire group (UNSAFE MODE)
+
+ 3.9 Templates for front end delete an entire group (UNSAFE MODE)
-
- 3.9.1 Introduction
+
+ 3.9.1 Introduction
This section concerns API calls related to string attributes.
@@ -6544,8 +6544,8 @@ 3.9.1 Introduction
-
- 3.9.2 C templates for front end
+
+ 3.9.2 C templates for front end
trexio_exit_code
@@ -6580,8 +6580,8 @@ 3.9.2 C templates for
-
- 3.9.3 Fortran templates for front end
+
+ 3.9.3 Fortran templates for front end
The Fortran templates that provide an access to the C API calls from Fortran.
@@ -6601,8 +6601,8 @@ 3.9.3 Fortran template
-
- 3.9.4 Python templates for front end
+
+ 3.9.4 Python templates for front end
def delete_$group$(trexio_file) -> None:
@@ -6628,8 +6628,8 @@ 3.9.4 Python templates
-
- 4 Source code for the determinant part
+
+ 4 Source code for the determinant part
Storage of the determinants is a particular case,
@@ -6680,8 +6680,8 @@ 4 Source code for the
-
- 4.0.1 C source code
+
+ 4.0.1 C source code
trexio_exit_code
@@ -6881,8 +6881,8 @@ 4.0.1 C source code
-
- 4.0.2 Fortran interface
+
+ 4.0.2 Fortran interface
The Fortran templates that provide an access to the C API calls from Fortran.
@@ -6969,8 +6969,8 @@ 4.0.2 Fortran interfac
-
- 4.0.3 Python interface
+
+ 4.0.3 Python interface
def write_determinant_list(trexio_file: File, offset_file: int, buffer_size: int, determinants: list) -> None:
@@ -7152,8 +7152,8 @@ 4.0.3 Python interface
-
- 5 General helper functions
+
+ 5 General helper functions
This section contains general helper functions like trexio_info.
@@ -7205,8 +7205,8 @@ 5 General helper funct
-
- 5.1 C
+
+ 5.1 C
trexio_exit_code trexio_info(void);
@@ -7657,8 +7657,8 @@ 5.1 C
-
- 5.2 Fortran
+
+ 5.2 Fortran
interface
@@ -7792,8 +7792,8 @@ 5.2 Fortran
-
- 5.3 Python
+
+ 5.3 Python
def info():
@@ -7994,8 +7994,8 @@ 5.3 Python
-
- 6 Fortran helper/wrapper functions
+
+ 6 Fortran helper/wrapper functions
The function below adapts the original C-based trexio_open for Fortran.
@@ -8244,7 +8244,7 @@ 6 Fortran helper/wrapp
Author: TREX-CoE
- Created: 2024-03-15 Fri 16:53
+ Created: 2024-03-22 Fri 14:46
Validate
diff --git a/templator_hdf5.html b/templator_hdf5.html
index 762332b6..bad4fcb5 100644
--- a/templator_hdf5.html
+++ b/templator_hdf5.html
@@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
-
+
HDF5 back end
@@ -324,25 +324,25 @@ HDF5 back end
Table of Contents
-
- 1 Template for HDF5 definitions
+
+ 1 Template for HDF5 definitions
#define $GROUP$_GROUP_NAME "$group$"
@@ -354,8 +354,8 @@ 1 Template for HDF5 de
-
- 2 Template for HDF5 structures
+
+ 2 Template for HDF5 structures
Polymorphism of the trexio_t type is handled by ensuring that the
@@ -375,8 +375,8 @@ 2 Template for HDF5 st
-
- 3 Template for HDF5 init/deinit
+
+ 3 Template for HDF5 init/deinit
trexio_exit_code
@@ -496,8 +496,8 @@ 3 Template for HDF5 in
-
- 4 Template for HDF5 has a group
+
+ 4 Template for HDF5 has a group
trexio_exit_code
@@ -527,8 +527,8 @@ 4 Template for HDF5 ha
-
- 5 Template for HDF5 has/read/write a numerical attribute
+
+ 5 Template for HDF5 has/read/write a numerical attribute
trexio_exit_code
@@ -632,8 +632,8 @@ 5 Template for HDF5 ha
-
- 6 Template for HDF5 has/read/write a dataset of numerical data
+
+ 6 Template for HDF5 has/read/write a dataset of numerical data
trexio_exit_code
@@ -770,8 +770,8 @@ 6 Template for HDF5 ha
-
- 7 Template for HDF5 has/read/write a dataset of sparse data
+
+ 7 Template for HDF5 has/read/write a dataset of sparse data
Sparse data is stored using extensible datasets of HDF5. Extensibility is required
@@ -976,8 +976,8 @@ 7 Template for HDF5 ha
-
- 8 Template for HDF5 has/read/write a dataset of buffered vectors
+
+ 8 Template for HDF5 has/read/write a dataset of buffered vectors
Chunked I/O in HDF5 for buffered data.
@@ -1111,8 +1111,8 @@ 8 Template for HDF5 ha
-
- 9 Template for HDF5 has/read/write a dataset of strings
+
+ 9 Template for HDF5 has/read/write a dataset of strings
trexio_exit_code
@@ -1309,8 +1309,8 @@ 9 Template for HDF5 ha
-
- 10 Template for HDF5 has/read/write a string attribute
+
+ 10 Template for HDF5 has/read/write a string attribute
trexio_exit_code
@@ -1437,8 +1437,8 @@ 10 Template for HDF5 h
-
- 11 Template for HDF5 delete a group (UNSAFE mode)
+
+ 11 Template for HDF5 delete a group (UNSAFE mode)
Note: in early versions of the HDF5 library (v < 1.10) unlinking an object was not working as expected
@@ -1478,8 +1478,8 @@ 11 Template for HDF5 d
-
- 12 Source code for the determinant part
+
+ 12 Source code for the determinant part
Each array is stored in a separate HDF5 dataset due to the fact that determinant I/O has to be decoupled.
@@ -1581,8 +1581,8 @@ 12 Source code for the
-
- 13 Helper functions
+
+ 13 Helper functions
trexio_exit_code
@@ -1850,7 +1850,7 @@
@@ -362,8 +362,8 @@ Table of Contents
The file is written when closed, or when the flush function is called.
-
- 1 Template for group-related structures in text back end
+
+ 1 Template for group-related structures in text back end
typedef struct $group$_s {
@@ -382,8 +382,8 @@ 1 Template for group-r
-
- 2 Template for general structure in text back end
+
+ 2 Template for general structure in text back end
Polymorphism of the trexio_t type is handled by ensuring that the
@@ -403,8 +403,8 @@ 2 Template for general
-
- 3 Initialize function (constant part)
+
+ 3 Initialize function (constant part)
bool
@@ -601,8 +601,8 @@ 3 Initialize function
-
- 4 Deinitialize function (templated part)
+
+ 4 Deinitialize function (templated part)
trexio_exit_code
@@ -624,8 +624,8 @@ 4 Deinitialize functio
-
- 5 Flush function (templated part)
+
+ 5 Flush function (templated part)
trexio_exit_code
@@ -648,8 +648,8 @@ 5 Flush function (temp
-
- 6 Template for text read a group
+
+ 6 Template for text read a group
$group$_t*
@@ -875,8 +875,8 @@ 6 Template for text re
-
- 7 Template for text has a group
+
+ 7 Template for text has a group
trexio_exit_code
@@ -916,8 +916,8 @@ 7 Template for text ha
-
- 8 Template for text flush a group
+
+ 8 Template for text flush a group
trexio_exit_code
@@ -981,8 +981,8 @@ 8 Template for text fl
-
- 9 Template for text free memory
+
+ 9 Template for text free memory
Memory is allocated when reading. The following function frees memory.
@@ -1051,8 +1051,8 @@ 9 Template for text fr
-
- 10 Template for has/read/write a numerical attribute
+
+ 10 Template for has/read/write a numerical attribute
trexio_exit_code
@@ -1115,8 +1115,8 @@ 10 Template for has/re
-
- 11 Template for has/read/write a dataset of numerical data
+
+ 11 Template for has/read/write a dataset of numerical data
The group_dset array is assumed allocated with the appropriate size.
@@ -1212,8 +1212,8 @@ 11 Template for has/re
-
- 12 Template for has/read/write a dataset of strings
+
+ 12 Template for has/read/write a dataset of strings
The group_dset array is assumed allocated with the appropriate size.
@@ -1314,8 +1314,8 @@ 12 Template for has/re
-
- 13 Template for has/read/write a string attribute
+
+ 13 Template for has/read/write a string attribute
trexio_exit_code
@@ -1389,8 +1389,8 @@ 13 Template for has/re
-
- 14 Template for has/read/write the dataset of sparse data
+
+ 14 Template for has/read/write the dataset of sparse data
Each sparse array is stored in a separate .txt file due to the fact that sparse I/O has to be decoupled
@@ -1680,8 +1680,8 @@ 14 Template for has/re
-
- 15 Template for has/read/write a buffered vector
+
+ 15 Template for has/read/write a buffered vector
Each array is stored in a separate .txt file due to the fact that buffered I/O has to be decoupled
@@ -1911,8 +1911,8 @@ 15 Template for has/re
-
- 16 Template for text delete a group (UNSAFE mode)
+
+ 16 Template for text delete a group (UNSAFE mode)
trexio_exit_code
@@ -1940,8 +1940,8 @@ 16 Template for text d
-
- 17 Source code for the determinant part
+
+ 17 Source code for the determinant part
Each array is stored in a separate .txt file due to the fact that determinant I/O has to be decoupled
@@ -2133,7 +2133,7 @@ 17 Source code for the
Author: TREX-CoE
- Created: 2024-03-15 Fri 16:53
+ Created: 2024-03-22 Fri 14:46
Validate
diff --git a/trex.html b/trex.html
index 9f3ee7c0..ddb03467 100644
--- a/trex.html
+++ b/trex.html
@@ -3,7 +3,7 @@
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
-
+
Data stored in TREXIO
@@ -346,71 +346,71 @@ Data stored in TREXIO
Table of Contents
@@ -423,8 +423,17 @@ Table of Contents
library is written in C.
-
- 1 Metadata (metadata group)
+
+Dimensions are given both in row-major [] and column-major ()
+formats. Pick the one adapted to the programming language in which
+you use TREXIO (Numpy is by default row-major, and Fortran is column-major).
+In the column-major representation, A(i,j) and A(i+1,j) are
+contiguous in memory. In the row-major representation, A[i,j] and
+A[i,j+1] are contiguous.
+
+
+
+ 1 Metadata (metadata group)
As we expect TREXIO files to be archived in open-data repositories,
@@ -434,7 +443,7 @@ 1 Metadata (metadata g
the file, and a textual description.
-
+
@@ -444,13 +453,16 @@ 1 Metadata (metadata g
+
+
| Variable |
Type |
-Dimensions (for arrays) |
+Row-major Dimensions |
+Column-major Dimensions |
Description |
@@ -459,12 +471,14 @@ 1 Metadata (metadata g
code_num |
dim |
|
+ |
Number of codes used to produce the file |
code |
str |
+[metadata.code_num] |
(metadata.code_num) |
Names of the codes used |
@@ -473,12 +487,14 @@ 1 Metadata (metadata g
author_num |
dim |
|
+ |
Number of authors of the file |
author |
str |
+[metadata.author_num] |
(metadata.author_num) |
Names of the authors of the file |
@@ -487,6 +503,7 @@ 1 Metadata (metadata g
package_version |
str |
|
+ |
TREXIO version used to produce the file |
@@ -494,6 +511,7 @@ 1 Metadata (metadata g
description |
str |
|
+ |
Text describing the content of file |
@@ -501,6 +519,7 @@ 1 Metadata (metadata g
unsafe |
int |
|
+ |
1: true, 0: false |
@@ -517,19 +536,19 @@ 1 Metadata (metadata g
-
- 2 System
+
+ 2 System
-
- 2.1 Nucleus (nucleus group)
+
+ 2.1 Nucleus (nucleus group)
The nuclei are considered as fixed point charges. Coordinates are
given in Cartesian \((x,y,z)\) format.
-
+
@@ -539,14 +558,20 @@ 2.1 Nucleus (nucleus g
+
+
+
+
| Variable |
Type |
-Dimensions |
+Row-major Dimensions |
+Column-major Dimensions |
Description |
+ |
@@ -554,57 +579,69 @@ 2.1 Nucleus (nucleus g
num |
dim |
|
+ |
Number of nuclei |
+ |
charge |
float |
+[nucleus.num] |
(nucleus.num) |
Charges of the nuclei |
+ |
coord |
float |
-(3,nucleus.num) |
+[nucleus.num, 3] |
+(3, nucleus.num) |
Coordinates of the atoms |
+ |
label |
str |
+[nucleus.num] |
(nucleus.num) |
Atom labels |
+ |
point_group |
str |
|
+ |
Symmetry point group |
+ |
repulsion |
float |
|
+ |
Nuclear repulsion energy |
+ |
-
- 2.2 Cell (cell group)
+
+ 2.2 Cell (cell group)
3 Lattice vectors to define a box containing the system, for example
used in periodic calculations.
-
+
@@ -614,13 +651,16 @@ 2.2 Cell (cell group)<
+
+
| Variable |
Type |
-Dimensions |
+Row-major Dimensions |
+Column-major Dimensions |
Description |
@@ -628,6 +668,7 @@ 2.2 Cell (cell group)<
a |
float |
+[3] |
(3) |
First real space lattice vector |
@@ -635,6 +676,7 @@ 2.2 Cell (cell group)<
b |
float |
+[3] |
(3) |
Second real space lattice vector |
@@ -642,6 +684,7 @@ 2.2 Cell (cell group)<
c |
float |
+[3] |
(3) |
Third real space lattice vector |
@@ -649,6 +692,7 @@ 2.2 Cell (cell group)<
G_a |
float |
+[3] |
(3) |
First reciprocal space lattice vector |
@@ -656,6 +700,7 @@ 2.2 Cell (cell group)<
G_b |
float |
+[3] |
(3) |
Second reciprocal space lattice vector |
@@ -663,6 +708,7 @@ 2.2 Cell (cell group)<
G_c |
float |
+[3] |
(3) |
Third reciprocal space lattice vector |
@@ -671,6 +717,7 @@ 2.2 Cell (cell group)<
two_pi |
int |
|
+ |
0 or 1. If two_pi=1, \(2\pi\) is included in the reciprocal vectors. |
@@ -678,15 +725,15 @@ 2.2 Cell (cell group)<
-
- 2.3 Periodic boundary calculations (pbc group)
+
+ 2.3 Periodic boundary calculations (pbc group)
A single $k$-point per TREXIO file can be stored. The $k$-point is
defined in this group.
-
+
@@ -696,13 +743,16 @@ 2.3 Periodic boundary
+
+
| Variable |
Type |
-Dimensions |
+Row-major Dimensions |
+Column-major Dimensions |
Description |
@@ -711,12 +761,14 @@ 2.3 Periodic boundary
periodic |
int |
|
+ |
1: true or 0: false |
k_point |
float |
+[3] |
(3) |
$k$-point sampling |
@@ -725,8 +777,8 @@ 2.3 Periodic boundary
-
- 2.4 Electron (electron group)
+
+ 2.4 Electron (electron group)
The chemical system consists of nuclei and electrons, where the
@@ -745,7 +797,7 @@ 2.4 Electron (electron
-
+
@@ -755,13 +807,16 @@ 2.4 Electron (electron
+
+
| Variable |
Type |
-Dimensions |
+Row-major Dimensions |
+Column-major Dimensions |
Description |
@@ -770,6 +825,7 @@ 2.4 Electron (electron
num |
dim |
|
+ |
Number of electrons |
@@ -777,6 +833,7 @@ 2.4 Electron (electron
up_num |
int |
|
+ |
Number of ↑-spin electrons |
@@ -784,6 +841,7 @@ 2.4 Electron (electron
dn_num |
int |
|
+ |
Number of ↓-spin electrons |
@@ -791,8 +849,8 @@ 2.4 Electron (electron
-
- 2.5 Ground or excited states (state group)
+
+ 2.5 Ground or excited states (state group)
This group contains information about excited states. Since only a
@@ -809,7 +867,7 @@ 2.5 Ground or excited
The id and current_label attributes need to be specified for each file.
-
+
@@ -819,13 +877,16 @@ 2.5 Ground or excited
+
+
| Variable |
Type |
-Dimensions |
+Row-major Dimensions |
+Column-major Dimensions |
Description |
@@ -834,6 +895,7 @@ 2.5 Ground or excited
num |
dim |
|
+ |
Number of states (including the ground state) |
@@ -841,6 +903,7 @@ 2.5 Ground or excited
id |
index |
|
+ |
Index of the current state (0 is ground state) |
@@ -848,6 +911,7 @@ 2.5 Ground or excited
energy |
float |
|
+ |
Energy of the current state |
@@ -855,12 +919,14 @@ 2.5 Ground or excited
current_label |
str |
|
+ |
Label of the current state |
label |
str |
+[state.num] |
(state.num) |
Labels of all states |
@@ -868,6 +934,7 @@ 2.5 Ground or excited
file_name |
str |
+[state.num] |
(state.num) |
Names of the TREXIO files linked to the current one (i.e. containing data for other states) |
@@ -877,19 +944,19 @@ 2.5 Ground or excited
-
- 3 Basis functions
+
+ 3 Basis functions
-
- 3.1 Basis set (basis group)
+
+ 3.1 Basis set (basis group)
-
- 3.1.1 Gaussian and Slater-type orbitals
+
+ 3.1.1 Gaussian and Slater-type orbitals
-We consider here basis functions centered on nuclei. Hence, it is
+We consider here basis functions centered on nuclei. Hence, it is
possibile to define dummy atoms to place basis functions in
arbitrary positions.
@@ -940,13 +1007,13 @@ 3.1.1 Gaussian and Sla
-
- 3.1.2 Numerical orbitals
+
+ 3.1.2 Numerical orbitals
Trexio supports numerical atom centered orbitals. The implementation is
-based on the approach of FHI-aims [Blum, V. et al; Ab initio molecular
-simulations with numeric atom-centered orbitals; Computer Physics
+based on the approach of FHI-aims [Blum, V. et al; Ab initio molecular
+simulations with numeric atom-centered orbitals; Computer Physics
Communications 2009]. These orbitals are
defined by the atom they are centered on, their angular momentum and a
radial function \(R_s\), which is of the form
@@ -957,7 +1024,7 @@ 3.1.2 Numerical orbita
grid. It is constructed to vanish for any \(\mathbf{r}\)
outside of the grid. The reference points are stored in nao_grid_r
and nao_grid_phi. Additionaly, a separate spline for the first and second
-derivative of \(u(\mathbf{r})\) can be stored in nao_grid_grad and nao_grid_lap.
+derivative of \(u(\mathbf{r})\) can be stored in nao_grid_grad and nao_grid_lap.
Storing them in this form allows to calculate the actual first and
second derivatives easily as follows:
@@ -999,14 +1066,14 @@ 3.1.2 Numerical orbita
\]
For convenience, this conversion and functions to evaluate the splines
are provided with trexio. Since these implementations are not adapted to
-a specific software architecture, a programm using these orbitals should
+a specific software architecture, a programm using these orbitals should
reimplement them with consideration for its specific needs.
-
- 3.1.3 Plane waves
+
+ 3.1.3 Plane waves
A plane wave is defined as
@@ -1027,10 +1094,10 @@ 3.1.3 Plane waves
-
- 3.1.4 Data definitions
+
+ 3.1.4 Data definitions
-
+
@@ -1048,9 +1115,9 @@ 3.1.4 Data definitions
| Variable |
Type |
-Dimensions |
+Row-major Dimensions |
+Column-major Dimensions |
Description |
- |
@@ -1058,200 +1125,200 @@ 3.1.4 Data definitions
type |
str |
|
-Type of basis set: "Gaussian", "Slater", "Numerical" or "PW" for plane waves |
|
+Type of basis set: "Gaussian", "Slater", "Numerical" or "PW" for plane waves |
prim_num |
dim |
|
-Total number of primitives |
|
+Total number of primitives |
shell_num |
dim |
|
-Total number of shells |
|
+Total number of shells |
nao_grid_num |
dim |
|
-Total number of grid points for numerical orbitals |
|
+Total number of grid points for numerical orbitals |
interp_coeff_cnt |
dim |
|
-Number of coefficients for the numerical orbital interpolator |
|
+Number of coefficients for the numerical orbital interpolator |
nucleus_index |
index |
+[basis.shell_num] |
(basis.shell_num) |
One-to-one correspondence between shells and atomic indices |
- |
shell_ang_mom |
int |
+[basis.shell_num] |
(basis.shell_num) |
One-to-one correspondence between shells and angular momenta |
- |
shell_factor |
float |
+[basis.shell_num] |
(basis.shell_num) |
Normalization factor of each shell (\(\mathcal{N}_s\)) |
- |
r_power |
int |
+[basis.shell_num] |
(basis.shell_num) |
Power to which \(r\) is raised (\(n_s\)) |
- |
nao_grid_start |
index |
+[basis.shell_num] |
(basis.shell_num) |
Index of the first data point for a given numerical orbital |
- |
nao_grid_size |
dim |
+[basis.shell_num] |
(basis.shell_num) |
Number of data points per numerical orbital |
- |
shell_index |
index |
+[basis.prim_num] |
(basis.prim_num) |
One-to-one correspondence between primitives and shell index |
- |
exponent |
float |
+[basis.prim_num] |
(basis.prim_num) |
Exponents of the primitives (\(\gamma_{ks}\)) |
- |
coefficient |
float |
+[basis.prim_num] |
(basis.prim_num) |
Coefficients of the primitives (\(a_{ks}\)) |
- |
prim_factor |
float |
+[basis.prim_num] |
(basis.prim_num) |
Normalization coefficients for the primitives (\(f_{ks}\)) |
- |
e_cut |
float |
|
-Energy cut-off for plane-wave calculations |
|
+Energy cut-off for plane-wave calculations |
nao_grid_radius |
float |
+[basis.nao_grid_num] |
(basis.nao_grid_num) |
Radii of grid points for numerical orbitals |
- |
nao_grid_phi |
float |
+[basis.nao_grid_num] |
(basis.nao_grid_num) |
Wave function values for numerical orbitals |
- |
nao_grid_grad |
float |
+[basis.nao_grid_num] |
(basis.nao_grid_num) |
Radial gradient of numerical orbitals |
- |
nao_grid_lap |
float |
+[basis.nao_grid_num] |
(basis.nao_grid_num) |
Laplacian of numerical orbitals |
- |
interpolator_kind |
str |
|
-Kind of spline, e.g. "Polynomial" |
|
+Kind of spline, e.g. "Polynomial" |
interpolator_phi |
float |
-(basis.interp_coeff_cnt,basis.nao_grid_num) |
+[basis.nao_grid_num, basis.interp_coeff_cnt] |
+(basis.interp_coeff_cnt, basis.nao_grid_num) |
Coefficients for numerical orbital interpolation function |
- |
interpolator_grad |
float |
-(basis.interp_coeff_cnt,basis.nao_grid_num) |
+[basis.nao_grid_num, basis.interp_coeff_cnt] |
+(basis.interp_coeff_cnt, basis.nao_grid_num) |
Coefficients for numerical orbital gradient interpolation function |
- |
interpolator_lap |
float |
-(basis.interp_coeff_cnt,basis.nao_grid_num) |
+[basis.nao_grid_num, basis.interp_coeff_cnt] |
+(basis.interp_coeff_cnt, basis.nao_grid_num) |
Coefficients for numerical orbital laplacian interpolation function |
- |
-
- 3.1.5 Example
+
+ 3.1.5 Example
For example, consider H2 with the following basis set (in GAMESS
@@ -1329,8 +1396,8 @@ 3.1.5 Example
-
- 3.2 Effective core potentials (ecp group)
+
+ 3.2 Effective core potentials (ecp group)
An effective core potential (ECP) \(V_A^{\text{ECP}}\) replacing the
@@ -1364,7 +1431,7 @@
+
@@ -1374,13 +1441,16 @@ 3.2 Effective core pot
+
+
| Variable |
Type |
-Dimensions |
+Row-major Dimensions |
+Column-major Dimensions |
Description |
@@ -1388,6 +1458,7 @@ 3.2 Effective core pot
max_ang_mom_plus_1 |
int |
+[nucleus.num] |
(nucleus.num) |
\(\ell_{\max}+1\), one higher than the max angular momentum in the removed core orbitals |
@@ -1395,6 +1466,7 @@ 3.2 Effective core pot
z_core |
int |
+[nucleus.num] |
(nucleus.num) |
Number of core electrons to remove per atom |
@@ -1403,12 +1475,14 @@ 3.2 Effective core pot
num |
dim |
|
+ |
Total number of ECP functions for all atoms and all values of \(\ell\) |
ang_mom |
int |
+[ecp.num] |
(ecp.num) |
One-to-one correspondence between ECP items and the angular momentum \(\ell\) |
@@ -1416,6 +1490,7 @@ 3.2 Effective core pot
nucleus_index |
index |
+[ecp.num] |
(ecp.num) |
One-to-one correspondence between ECP items and the atom index |
@@ -1423,6 +1498,7 @@ 3.2 Effective core pot
exponent |
float |
+[ecp.num] |
(ecp.num) |
\(\alpha_{A q \ell}\) all ECP exponents |
@@ -1430,6 +1506,7 @@ 3.2 Effective core pot
coefficient |
float |
+[ecp.num] |
(ecp.num) |
\(\beta_{A q \ell}\) all ECP coefficients |
@@ -1437,6 +1514,7 @@ 3.2 Effective core pot
power |
int |
+[ecp.num] |
(ecp.num) |
\(n_{A q \ell}\) all ECP powers |
@@ -1468,8 +1546,8 @@ 3.2 Effective core pot
-
- 3.2.1 Example
+
+ 3.2.1 Example
For example, consider H2 molecule with the following
@@ -1532,8 +1610,8 @@ 3.2.1 Example
-
- 3.3 Numerical integration grid (grid group)
+
+ 3.3 Numerical integration grid (grid group)
In some applications, such as DFT calculations, integrals have to
@@ -1548,7 +1626,7 @@ 3.3 Numerical integrat
Feel free to submit a PR if you find missing options/functionalities.
-
+
@@ -1558,13 +1636,16 @@ 3.3 Numerical integrat
+
+
| Variable |
Type |
-Dimensions |
+Row-major Dimensions |
+Column-major Dimensions |
Description |
@@ -1573,6 +1654,7 @@ 3.3 Numerical integrat
description |
str |
|
+ |
Details about the used quadratures can go here |
@@ -1580,6 +1662,7 @@ 3.3 Numerical integrat
rad_precision |
float |
|
+ |
Radial precision parameter (not used in some schemes like Krack-Köster) |
@@ -1587,6 +1670,7 @@ 3.3 Numerical integrat
num |
dim |
|
+ |
Number of grid points |
@@ -1594,6 +1678,7 @@ 3.3 Numerical integrat
max_ang_num |
int |
|
+ |
Maximum number of angular grid points (for pruning) |
@@ -1601,12 +1686,14 @@ 3.3 Numerical integrat
min_ang_num |
int |
|
+ |
Minimum number of angular grid points (for pruning) |
coord |
float |
+[grid.num] |
(grid.num) |
Discretized coordinate space |
@@ -1614,6 +1701,7 @@ 3.3 Numerical integrat
weight |
float |
+[grid.num] |
(grid.num) |
Grid weights according to a given partitioning (e.g. Becke) |
@@ -1622,12 +1710,14 @@ 3.3 Numerical integrat
ang_num |
dim |
|
+ |
Number of angular integration points (if used) |
ang_coord |
float |
+[grid.ang_num] |
(grid.ang_num) |
Discretized angular space (if used) |
@@ -1635,6 +1725,7 @@ 3.3 Numerical integrat
ang_weight |
float |
+[grid.ang_num] |
(grid.ang_num) |
Angular grid weights (if used) |
@@ -1643,12 +1734,14 @@ 3.3 Numerical integrat
rad_num |
dim |
|
+ |
Number of radial integration points (if used) |
rad_coord |
float |
+[grid.rad_num] |
(grid.rad_num) |
Discretized radial space (if used) |
@@ -1656,6 +1749,7 @@ 3.3 Numerical integrat
rad_weight |
float |
+[grid.rad_num] |
(grid.rad_num) |
Radial grid weights (if used) |
@@ -1665,12 +1759,12 @@ 3.3 Numerical integrat
-
- 4 Orbitals
+
+ 4 Orbitals
-
- 4.1 Atomic orbitals (ao group)
+
+ 4.1 Atomic orbitals (ao group)
AOs are defined as
@@ -1751,7 +1845,7 @@ 4.1 Atomic orbitals (a
-
+
@@ -1761,13 +1855,16 @@ 4.1 Atomic orbitals (a
+
+
| Variable |
Type |
-Dimensions |
+Row-major Dimensions |
+Column-major Dimensions |
Description |
@@ -1776,6 +1873,7 @@ 4.1 Atomic orbitals (a
cartesian |
int |
|
+ |
1: true, 0: false |
@@ -1783,12 +1881,14 @@ 4.1 Atomic orbitals (a
num |
dim |
|
+ |
Total number of atomic orbitals |
shell |
index |
+[ao.num] |
(ao.num) |
Basis set shell for each AO |
@@ -1796,6 +1896,7 @@ 4.1 Atomic orbitals (a
normalization |
float |
+[ao.num] |
(ao.num) |
Normalization factor \(\mathcal{N}_i\) |
@@ -1803,7 +1904,7 @@ 4.1 Atomic orbitals (a
-
+
4.1.1 One-electron integrals (ao_1e_int group)
@@ -1821,7 +1922,7 @@ 4.1.1 One-electron integ
over atomic orbitals.
-
+
@@ -1831,13 +1932,16 @@ 4.1.1 One-electron integ
+
+
| Variable |
Type |
-Dimensions |
+Row-major Dimensions |
+Column-major Dimensions |
Description |
@@ -1845,6 +1949,7 @@ 4.1.1 One-electron integ
overlap |
float |
+[ao.num, ao.num] |
(ao.num, ao.num) |
\(\langle p \vert q \rangle\) |
@@ -1852,6 +1957,7 @@ 4.1.1 One-electron integ
kinetic |
float |
+[ao.num, ao.num] |
(ao.num, ao.num) |
\(\langle p \vert \hat{T}_e \vert q \rangle\) |
@@ -1859,6 +1965,7 @@ 4.1.1 One-electron integ
potential_n_e |
float |
+[ao.num, ao.num] |
(ao.num, ao.num) |
\(\langle p \vert \hat{V}_{\text{ne}} \vert q \rangle\) |
@@ -1866,6 +1973,7 @@ 4.1.1 One-electron integ
ecp |
float |
+[ao.num, ao.num] |
(ao.num, ao.num) |
\(\langle p \vert \hat{V}_{\text{ecp}} \vert q \rangle\) |
@@ -1873,6 +1981,7 @@ 4.1.1 One-electron integ
core_hamiltonian |
float |
+[ao.num, ao.num] |
(ao.num, ao.num) |
\(\langle p \vert \hat{h} \vert q \rangle\) |
@@ -1880,6 +1989,7 @@ 4.1.1 One-electron integ
overlap_im |
float |
+[ao.num, ao.num] |
(ao.num, ao.num) |
\(\langle p \vert q \rangle\) (imaginary part) |
@@ -1887,6 +1997,7 @@ 4.1.1 One-electron integ
kinetic_im |
float |
+[ao.num, ao.num] |
(ao.num, ao.num) |
\(\langle p \vert \hat{T}_e \vert q \rangle\) (imaginary part) |
@@ -1894,6 +2005,7 @@ 4.1.1 One-electron integ
potential_n_e_im |
float |
+[ao.num, ao.num] |
(ao.num, ao.num) |
\(\langle p \vert \hat{V}_{\text{ne}} \vert q \rangle\) (imaginary part) |
@@ -1901,6 +2013,7 @@ 4.1.1 One-electron integ
ecp_im |
float |
+[ao.num, ao.num] |
(ao.num, ao.num) |
\(\langle p \vert \hat{V}_{\text{ECP}} \vert q \rangle\) (imaginary part) |
@@ -1908,6 +2021,7 @@ 4.1.1 One-electron integ
core_hamiltonian_im |
float |
+[ao.num, ao.num] |
(ao.num, ao.num) |
\(\langle p \vert \hat{h} \vert q \rangle\) (imaginary part) |
@@ -1916,7 +2030,7 @@ 4.1.1 One-electron integ
- |