diff --git a/README.html b/README.html index baa1b76..fac4afd 100644 --- a/README.html +++ b/README.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + TREXIO source code documentation @@ -349,7 +349,7 @@ and bug reports should be submitted at

Author: TREX-CoE

-

Created: 2021-10-01 Fri 08:49

+

Created: 2021-10-07 Thu 07:56

Validate

diff --git a/Sparse.html b/Sparse.html index 2b47de4..564b6d8 100644 --- a/Sparse.html +++ b/Sparse.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + ‎ @@ -232,8 +232,8 @@ for the JavaScript code in this tag.

Table of Contents

@@ -241,8 +241,8 @@ for the JavaScript code in this tag. See templatorfront.org

-
-

1 Text back end

+
+

1 Text back end

As the size of the dataset should be extensible, the simplest @@ -256,8 +256,8 @@ The offset can be used with fseek(69L*offset, SEEK_SET)

-
-

2 HDF5 Back end

+
+

2 HDF5 Back end

We need to declare the number of rows of the dataset as @@ -278,7 +278,7 @@ If the offset+num > nmax, we need to extend the dataset.

-

Created: 2021-10-01 Fri 08:49

+

Created: 2021-10-07 Thu 07:56

Validate

diff --git a/index.html b/index.html index baa1b76..fac4afd 100644 --- a/index.html +++ b/index.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + TREXIO source code documentation @@ -349,7 +349,7 @@ and bug reports should be submitted at

Author: TREX-CoE

-

Created: 2021-10-01 Fri 08:49

+

Created: 2021-10-07 Thu 07:56

Validate

diff --git a/templator_front.html b/templator_front.html index b515b29..a78f5fc 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 @@ -339,125 +339,125 @@ for the JavaScript code in this tag.

Table of Contents

-
-

1 Coding conventions

+
+

1 Coding conventions

  • integer types will be defined using types given in stdint.h
    • @@ -472,8 +472,8 @@ for the JavaScript code in this tag.
-
-

1.1 Memory allocation

+
+

1.1 Memory allocation

Memory allocation of structures can be facilitated by using the @@ -508,8 +508,8 @@ The maximum string size for the filenames is 4096 characters.

-
-

2 Front end

+
+

2 Front end

All calls to TREXIO are thread-safe. @@ -517,10 +517,10 @@ TREXIO front end is modular, which simplifies implementation of new back ends.

-
-

2.1 Error handling

+
+

2.1 Error handling

- +
@@ -742,8 +742,8 @@ TREXIO front end is modular, which simplifies implementation of new back ends. -
-

2.1.1 Decoding errors

+
+

2.1.1 Decoding errors

The trexio_string_of_error converts an exit code into a string. The @@ -766,8 +766,8 @@ The text strings are extracted from the previous table.

-
-
2.1.1.1 C source code
+
+
2.1.1.1 C source code
const char*
@@ -872,8 +872,8 @@ The text strings are extracted from the previous table.
-
-
2.1.1.2 Fortran interface
+
+
2.1.1.2 Fortran interface
interface
@@ -889,8 +889,8 @@ The text strings are extracted from the previous table.
-
-
2.1.1.3 Python interface
+
+
2.1.1.3 Python interface
class Error(Exception):
@@ -929,8 +929,8 @@ The text strings are extracted from the previous table.
-
-

2.2 Back ends

+
+

2.2 Back ends

TREXIO has several back ends: @@ -954,8 +954,8 @@ lines that correspond to the TREXIO_JSON back end (not implemented

-
-

2.2.1 C

+
+

2.2.1 C

typedef int32_t back_end_t;
@@ -971,8 +971,8 @@ lines that correspond to the TREXIO_JSON back end (not implemented
-
-

2.2.2 Fortran

+
+

2.2.2 Fortran

  integer(trexio_backend), parameter :: TREXIO_HDF5 = 0
@@ -984,8 +984,8 @@ lines that correspond to the TREXIO_JSON back end (not implemented
-
-

2.2.3 Python

+
+

2.2.3 Python

# define TREXIO back ends
@@ -999,8 +999,8 @@ lines that correspond to the TREXIO_JSON back end (not implemented
-
-

2.3 Read/write behavior

+
+

2.3 Read/write behavior

Every time a reading function is called, the data is read from the @@ -1028,8 +1028,8 @@ concurrent programs, the behavior is not specified.

-
-

2.4 TREXIO file type

+
+

2.4 TREXIO file type

trexio_s is the the main type for TREXIO files, visible to the users @@ -1063,8 +1063,8 @@ TREXIO files will have as a first argument the TREXIO file handle.

-
-

2.4.1 TREXIOFile Python class

+
+

2.4.1 TREXIOFile Python class

class File:
@@ -1137,8 +1137,8 @@ TREXIO files will have as a first argument the TREXIO file handle.
-
-

2.5 Polymorphism of the file handle

+
+

2.5 Polymorphism of the file handle

Polymorphism of the trexio_t type is handled by ensuring that the @@ -1157,8 +1157,8 @@ corresponding types for all back ends can be safely casted to

-
-

2.6 File opening

+
+

2.6 File opening

trexio_open creates a new TREXIO file or opens existing one. @@ -1197,8 +1197,8 @@ renaming the .txt data files.

-
-

2.6.1 C

+
+

2.6.1 C

trexio_t*
@@ -1254,7 +1254,7 @@ renaming the .txt data files.
     return NULL;
   }
 
-  strncpy(result->version, PACKAGE_VERSION, 16);
+  strncpy(result->version, TREXIO_PACKAGE_VERSION, 16);
   if (result->version[15] != '\0') {
     if (rc_open != NULL) *rc_open = TREXIO_FAILURE;
     free(result);
@@ -1310,15 +1310,15 @@ renaming the .txt data files.
     switch (back_end) {
 
     case TREXIO_TEXT:
-      rc = trexio_text_write_metadata_package_version(result, PACKAGE_VERSION);
+      rc = trexio_text_write_metadata_package_version(result, TREXIO_PACKAGE_VERSION);
       break;
 
     case TREXIO_HDF5:
-      rc = trexio_hdf5_write_metadata_package_version(result, PACKAGE_VERSION);
+      rc = trexio_hdf5_write_metadata_package_version(result, TREXIO_PACKAGE_VERSION);
       break;
 /*
     case TREXIO_JSON:
-      rc = trexio_json_write_metadata_package_version(result, PACKAGE_VERSION);
+      rc = trexio_json_write_metadata_package_version(result, TREXIO_PACKAGE_VERSION);
       break;
 */
     }
@@ -1365,8 +1365,8 @@ renaming the .txt data files.
-
-

2.6.2 Fortran

+
+

2.6.2 Fortran

interface
@@ -1384,8 +1384,8 @@ renaming the .txt data files.
-
-

2.6.3 Python

+
+

2.6.3 Python

def open(file_name: str, mode: str, back_end: int):
@@ -1433,8 +1433,8 @@ renaming the .txt data files.
-
-

2.6.4 Zero-based versus one-based arrays of indices

+
+

2.6.4 Zero-based versus one-based arrays of indices

Because arrays are zero-based in Fortran, we need to set a flag to @@ -1467,8 +1467,8 @@ know if we need to shift by 1 arrays of indices.

-
-

2.7 File closing

+
+

2.7 File closing

trexio_close closes an existing trexio_t file. @@ -1485,8 +1485,8 @@ output:

-
-

2.7.1 C

+
+

2.7.1 C

trexio_exit_code
@@ -1557,8 +1557,8 @@ output:
-
-

2.7.2 Fortran

+
+

2.7.2 Fortran

interface
@@ -1572,8 +1572,8 @@ output:
-
-

2.7.3 Python

+
+

2.7.3 Python

def close(trexio_file):
@@ -1595,12 +1595,12 @@ output:
-
-

3 Templates for front end

+
+

3 Templates for front end

-
-

3.1 Description

+
+

3.1 Description

Consider the following block of trex.json: @@ -1821,12 +1821,12 @@ value will result in TREXIO_INVALID_ARG_2 exit code.

-
-

3.2 Templates for front end has/read/write a single numerical attribute

+
+

3.2 Templates for front end has/read/write a single numerical attribute

-
-

3.2.1 Introduction

+
+

3.2.1 Introduction

This section concerns API calls related to numerical attributes, @@ -1897,8 +1897,8 @@ namely single value of int/float types.

-
-

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 @@ -1912,12 +1912,12 @@ precision (see Table above).

-
-
3.2.2.1 Function declarations
+
+
3.2.2.1 Function declarations
-
-
3.2.2.2 Source code for double precision functions
+
+
3.2.2.2 Source code for double precision functions
trexio_exit_code
@@ -1978,8 +1978,8 @@ precision (see Table above).
-
-
3.2.2.3 Source code for single precision functions
+
+
3.2.2.3 Source code for single precision functions
trexio_exit_code
@@ -2047,8 +2047,8 @@ precision (see Table above).
-
-
3.2.2.4 Source code for default functions
+
+
3.2.2.4 Source code for default functions
trexio_exit_code
@@ -2101,8 +2101,8 @@ precision (see Table above).
-
-

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. @@ -2187,8 +2187,8 @@ These templates are based on the use of iso_c_binding. Pointers hav

-
-

3.2.4 Python templates for front end

+
+

3.2.4 Python templates for front end

def write_$group_num$(trexio_file, num_w: $group_num_py_dtype$) -> None: 
@@ -2273,12 +2273,12 @@ These templates are based on the use of iso_c_binding. Pointers hav
-
-

3.3 Templates for front end has/read/write a dataset of numerical data

+
+

3.3 Templates for front end has/read/write a dataset of numerical data

-
-

3.3.1 Introduction

+
+

3.3.1 Introduction

This section concerns API calls related to datasets. @@ -2360,8 +2360,8 @@ This section concerns API calls related to datasets.

-
-

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 functions can be found below. @@ -2372,13 +2372,13 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T

-
-
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
@@ -2506,8 +2506,8 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
-
-
3.3.2.3 Source code for single precision functions
+
+
3.3.2.3 Source code for single precision functions
trexio_exit_code
@@ -2648,11 +2648,11 @@ The basic (non-suffixed) API call on datasets deals with double precision (see T
-
-
3.3.2.4 Source code for memory-safe functions
+
+
3.3.2.4 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 */
@@ -2808,8 +2808,8 @@ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));
-
-
3.3.2.5 Source code for default functions
+
+
3.3.2.5 Source code for default functions
trexio_exit_code
@@ -2883,8 +2883,8 @@ rc = trexio_read_$group_dset_dim$_64(file, &($group_dset_dim$));
-
-

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. @@ -2969,8 +2969,8 @@ These templates are based on the use of iso_c_binding. Pointers hav

-
-

3.3.4 Python templates for front end

+
+

3.3.4 Python templates for front end

def write_$group_dset$(trexio_file, dset_w) -> None: 
@@ -3165,8 +3165,8 @@ These templates are based on the use of iso_c_binding. Pointers hav
-
-

3.4 Sparse data structures

+
+

3.4 Sparse data structures

Sparse data structures are used typically for large tensors such as @@ -3307,12 +3307,12 @@ For the values,

-
-

3.5 Templates for front end has/read/write a dataset of strings

+
+

3.5 Templates for front end has/read/write a dataset of strings

-
-

3.5.1 Introduction

+
+

3.5.1 Introduction

This section concerns API calls related to datasets of strings. @@ -3352,8 +3352,8 @@ This section concerns API calls related to datasets of strings.

-
-

3.5.2 C templates for front end

+
+

3.5.2 C templates for front end

First parameter is the TREXIO file handle. Second parameter is the variable to be written/read @@ -3361,12 +3361,12 @@ to/from the TREXIO file (except for trexio_has_ functi

-
-
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
@@ -3608,8 +3608,8 @@ to/from the TREXIO file (except for trexio_has_ functi
-
-

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. @@ -3705,8 +3705,8 @@ These templates are based on the use of iso_c_binding. Pointers hav

-
-

3.5.4 Python templates for front end

+
+

3.5.4 Python templates for front end

def write_$group_dset$(trexio_file, dset_w: list) -> None: 
@@ -3822,12 +3822,12 @@ These templates are based on the use of iso_c_binding. Pointers hav
-
-

3.6 Templates for front end has/read/write a single string attribute

+
+

3.6 Templates for front end has/read/write a single string attribute

-
-

3.6.1 Introduction

+
+

3.6.1 Introduction

This section concerns API calls related to string attributes. @@ -3867,16 +3867,16 @@ This section concerns API calls related to string attributes.

-
-

3.6.2 C templates for front end

+
+

3.6.2 C templates for front end

-
-
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
@@ -3976,8 +3976,8 @@ This section concerns API calls related to string attributes.
-
-

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. @@ -4054,8 +4054,8 @@ These templates are based on the use of iso_c_binding. Pointers hav

-
-

3.6.4 Python templates for front end

+
+

3.6.4 Python templates for front end

def write_$group_str$(trexio_file, str_w: str) -> None: 
@@ -4145,8 +4145,8 @@ These templates are based on the use of iso_c_binding. Pointers hav
-
-

4 Fortran helper/wrapper functions

+
+

4 Fortran helper/wrapper functions

The function below adapts the original C-based trexio_open for Fortran. @@ -4281,7 +4281,7 @@ two code are identical, i.e. if the assert statement pass.

Author: TREX-CoE

-

Created: 2021-10-01 Fri 08:49

+

Created: 2021-10-07 Thu 07:56

Validate

diff --git a/templator_hdf5.html b/templator_hdf5.html index 994d7c7..9b138a2 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 @@ -317,27 +317,27 @@ for the JavaScript code in this tag.

Table of Contents

-
-

1 HDF5 back end

+
+

1 HDF5 back end

-
-

1.1 Template for HDF5 definitions

+
+

1.1 Template for HDF5 definitions

#define $GROUP$_GROUP_NAME          "$group$"
@@ -349,8 +349,8 @@ for the JavaScript code in this tag.
-
-

1.2 Template for HDF5 structures

+
+

1.2 Template for HDF5 structures

typedef struct trexio_hdf5_s {
@@ -364,8 +364,8 @@ for the JavaScript code in this tag.
-
-

1.3 Template for HDF5 init/deinit

+
+

1.3 Template for HDF5 init/deinit

trexio_exit_code
@@ -445,8 +445,8 @@ for the JavaScript code in this tag.
-
-

1.4 Template for HDF5 has/read/write the numerical attribute

+
+

1.4 Template for HDF5 has/read/write the numerical attribute

trexio_exit_code
@@ -540,8 +540,8 @@ for the JavaScript code in this tag.
-
-

1.5 Template for HDF5 has/read/write the dataset of numerical data

+
+

1.5 Template for HDF5 has/read/write the dataset of numerical data

trexio_exit_code
@@ -664,8 +664,8 @@ for the JavaScript code in this tag.
-
-

1.6 Template for HDF5 has/read/write the dataset of strings

+
+

1.6 Template for HDF5 has/read/write the dataset of strings

trexio_exit_code
@@ -870,8 +870,8 @@ for the JavaScript code in this tag.
-
-

1.7 Template for HDF5 has/read/write the string attribute

+
+

1.7 Template for HDF5 has/read/write the string attribute

trexio_exit_code
@@ -998,7 +998,7 @@ for the JavaScript code in this tag.

Author: TREX-CoE

-

Created: 2021-10-01 Fri 08:49

+

Created: 2021-10-07 Thu 07:56

Validate

diff --git a/templator_text.html b/templator_text.html index 5e26a3b..7c9da14 100644 --- a/templator_text.html +++ b/templator_text.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + TEXT back end @@ -317,26 +317,26 @@ for the JavaScript code in this tag.

Table of Contents

-
-

1 TEXT back end

+
+

1 TEXT back end

The "file" produced by the text back end is a directory with one @@ -367,8 +367,8 @@ The file is written when closed, or when the flush function is called.

-
-

1.1 Template for group-related structures in text back end

+
+

1.1 Template for group-related structures in text back end

typedef struct $group$_s {
@@ -387,8 +387,8 @@ The file is written when closed, or when the flush function is called.
-
-

1.2 Template for general structure in text back end

+
+

1.2 Template for general structure in text back end

typedef struct rdm_s {
@@ -414,8 +414,8 @@ The file is written when closed, or when the flush function is called.
-
-

1.3 Initialize function (constant part)

+
+

1.3 Initialize function (constant part)

trexio_exit_code
@@ -516,8 +516,8 @@ The file is written when closed, or when the flush function is called.
-
-

1.4 Deinitialize function (templated part)

+
+

1.4 Deinitialize function (templated part)

trexio_exit_code
@@ -542,8 +542,8 @@ The file is written when closed, or when the flush function is called.
-
-

1.5 Template for text read struct

+
+

1.5 Template for text read struct

$group$_t*
@@ -837,8 +837,8 @@ trexio_text_read_$group$ (trexio_text_t*
-
-

1.6 Template for text flush struct

+
+

1.6 Template for text flush struct

trexio_exit_code
@@ -903,8 +903,8 @@ trexio_text_read_$group$ (trexio_text_t*
-
-

1.7 Template for text free memory

+
+

1.7 Template for text free memory

Memory is allocated when reading. The following function frees memory. @@ -949,8 +949,8 @@ Memory is allocated when reading. The following function frees memory.

-
-

1.8 Template for has/read/write the numerical attribute

+
+

1.8 Template for has/read/write the numerical attribute

trexio_exit_code
@@ -1013,8 +1013,8 @@ Memory is allocated when reading. The following function frees memory.
-
-

1.9 Template for has/read/write the dataset of numerical data

+
+

1.9 Template for has/read/write the dataset of numerical data

The group_dset array is assumed allocated with the appropriate size. @@ -1110,8 +1110,8 @@ The group_dset array is assumed allocated with the appropriate size

-
-

1.10 Template for has/read/write the dataset of strings

+
+

1.10 Template for has/read/write the dataset of strings

The group_dset array is assumed allocated with the appropriate size. @@ -1212,8 +1212,8 @@ The group_dset array is assumed allocated with the appropriate size

-
-

1.11 Template for has/read/write the string attribute

+
+

1.11 Template for has/read/write the string attribute

trexio_exit_code
@@ -1287,12 +1287,12 @@ The group_dset array is assumed allocated with the appropriate size
-
-

1.12 RDM struct (hard-coded)

+
+

1.12 RDM struct (hard-coded)

-
-

1.12.1 Read the complete struct

+
+

1.12.1 Read the complete struct

rdm_t* trexio_text_read_rdm(trexio_text_t* const file);
@@ -1387,8 +1387,8 @@ The group_dset array is assumed allocated with the appropriate size
-
-

1.12.2 Flush the complete struct

+
+

1.12.2 Flush the complete struct

trexio_exit_code trexio_text_flush_rdm(trexio_text_t* const file);
@@ -1430,8 +1430,8 @@ The group_dset array is assumed allocated with the appropriate size
-
-

1.12.3 Free memory

+
+

1.12.3 Free memory

Memory is allocated when reading. The followig function frees memory. @@ -1467,8 +1467,8 @@ Memory is allocated when reading. The followig function frees memory.

-
-

1.12.4 Read/Write the onee attribute

+
+

1.12.4 Read/Write the onee attribute

The one_e array is assumed allocated with the appropriate size. @@ -1534,8 +1534,8 @@ The one_e array is assumed allocated with the appropriate size.

-
-

1.12.5 Read/Write the twoe attribute

+
+

1.12.5 Read/Write the twoe attribute

two_e is a sparse data structure, which can be too large to fit @@ -1643,7 +1643,7 @@ file for each sparse float structure.

Author: TREX-CoE

-

Created: 2021-10-01 Fri 08:49

+

Created: 2021-10-07 Thu 07:56

Validate

diff --git a/trex.html b/trex.html index b6fb089..9ec6b95 100644 --- a/trex.html +++ b/trex.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + TREX Configuration file @@ -339,28 +339,28 @@ for the JavaScript code in this tag.

Table of Contents

@@ -402,8 +402,8 @@ arrays are 0-based. Hence, we introduce the index type which is an 1-based int in the Fortran interface and 0-based otherwise.

-
-

1 Metadata (metadata group)

+
+

1 Metadata (metadata group)

As we expect our files to be archived in open-data repositories, we @@ -413,7 +413,7 @@ which have participated to the creation of the file, a list of authors of the file, and a textual description.

-
+
@@ -480,15 +480,15 @@ authors of the file, and a textual description. -
-

2 Electron (electron group)

+
+

2 Electron (electron group)

We consider wave functions expressed in the spin-free formalism, where the number of ↑ and ↓ electrons is fixed.

-
+
@@ -527,15 +527,15 @@ the number of ↑ and ↓ electrons is fixed. -
-

3 Nucleus (nucleus group)

+
+

3 Nucleus (nucleus group)

The nuclei are considered as fixed point charges. Coordinates are given in Cartesian \((x,y,z)\) format.

-
+
@@ -595,8 +595,8 @@ given in Cartesian \((x,y,z)\) format. -
-

4 Effective core potentials (ecp group)

+
+

4 Effective core potentials (ecp group)

An effective core potential (ECP) \(V_A^{\text{ECP}}\) replacing the @@ -624,7 +624,7 @@ The functions \(V_{A\ell}\) are parameterized as: See http://dx.doi.org/10.1063/1.4984046 for more info.

-
+
@@ -733,8 +733,8 @@ See http://dx.doi.org/10.1063/1.49 -
-

5 Basis set (basis group)

+
+

5 Basis set (basis group)

We consider here basis functions centered on nuclei. Hence, we enable @@ -787,7 +787,7 @@ If the the basis function is not considered normalized, \(\mathcal{N}_s=1\). All the basis set parameters are stored in one-dimensional arrays:

-
+
@@ -956,8 +956,8 @@ prim_factor = -
-

6 Atomic orbitals (ao group)

+
+

6 Atomic orbitals (ao group)

Going from the atomic basis set to AOs implies a systematic @@ -1005,13 +1005,13 @@ shell, as in the GAMESS convention where

In such a case, one should set the normalization of the shell (in -the Basis set section) to \(\mathcal{N}_{z^2}\), which is the +the Basis set section) to \(\mathcal{N}_{z^2}\), which is the normalization factor of the atomic orbitals in spherical coordinates. The normalization factor of the \(xy\) function which should be introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).

-
+
@@ -1063,8 +1063,8 @@ introduced here should be \(\frac{\mathcal{N}_{xy}}{\mathcal{N}_{z^2}}\).
-
-

6.1 One-electron integrals (ao_1e_int group)

+
+

6.1 One-electron integrals (ao_1e_int group)

  • \[ \hat{V}_{\text{ne}} = \sum_{A=1}^{N_\text{nucl}} @@ -1082,7 +1082,7 @@ The one-electron integrals for a one-electron operator \(\hat{O}\) are over atomic orbitals.

    - +
    @@ -1149,8 +1149,8 @@ over atomic orbitals. -
    -

    6.2 Two-electron integrals (ao_2e_int group)

    +
    +

    6.2 Two-electron integrals (ao_2e_int group)

    The two-electron integrals for a two-electron operator \(\hat{O}\) are @@ -1171,7 +1171,7 @@ notation. \mathbf{r}_j \vert)}{\vert \mathbf{r}_i - \mathbf{r}_j \vert} \] : electron-electron long range potential -

    +
    @@ -1211,10 +1211,10 @@ notation. -
    -

    7 Molecular orbitals (mo group)

    +
    +

    7 Molecular orbitals (mo group)

    -
    +
    @@ -1280,8 +1280,8 @@ notation.
-
-

7.1 One-electron integrals (mo_1e_int group)

+
+

7.1 One-electron integrals (mo_1e_int group)

The operators as the same as those defined in the @@ -1289,7 +1289,7 @@ The operators as the same as those defined in the the basis of molecular orbitals.

- +
@@ -1356,8 +1356,8 @@ the basis of molecular orbitals. -
-

7.2 Two-electron integrals (mo_2e_int group)

+
+

7.2 Two-electron integrals (mo_2e_int group)

The operators as the same as those defined in the @@ -1365,7 +1365,7 @@ The operators as the same as those defined in the the basis of molecular orbitals.

-
+
@@ -1405,13 +1405,13 @@ the basis of molecular orbitals. -
-

8 TODO Slater determinants

+
+

8 TODO Slater determinants

-
-

9 TODO Reduced density matrices (rdm group)

+
+

9 TODO Reduced density matrices (rdm group)

-
+
@@ -1464,15 +1464,15 @@ the basis of molecular orbitals. -
-

10 Appendix

+
+

10 Appendix

-
-

10.1 Python script from table to json

+
+

10.1 Python script from table to json

-
print("""#+begin_src python :tangle trex.json""")
+
print("""#+begin_src python :tangle trex.json""")
 print("""    "%s": {"""%(title))
 indent = "        "
 f1 = 0 ; f2 = 0 ; f3 = 0
@@ -1525,7 +1525,7 @@ the basis of molecular orbitals.

Author: TREX-CoE

-

Created: 2021-10-01 Fri 08:49

+

Created: 2021-10-07 Thu 07:56

Validate