From de53871d61f6234d106aeea8f16dfef960744726 Mon Sep 17 00:00:00 2001 From: scemama Date: Thu, 30 Nov 2023 00:23:50 +0000 Subject: [PATCH] =?UTF-8?q?Deploying=20to=20gh-pages=20from=20@=20TREX-CoE?= =?UTF-8?q?/qmckl@141a0a866e5cff67f5dcd6aa159fd9d62225a08a=20=F0=9F=9A=80?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- README.html | 4 +- qmckl.html | 118 ++--- qmckl_ao.html | 212 ++++----- qmckl_blas.html | 184 ++++---- qmckl_context.html | 44 +- qmckl_determinant.html | 120 ++--- qmckl_distance.html | 114 ++--- qmckl_electron.html | 168 +++---- qmckl_error.html | 70 +-- qmckl_examples.html | 48 +- qmckl_jastrow_champ.html | 646 +++++++++++++-------------- qmckl_local_energy.html | 156 +++---- qmckl_memory.html | 28 +- qmckl_mo.html | 192 ++++---- qmckl_nucleus.html | 92 ++-- qmckl_numprec.html | 54 +-- qmckl_point.html | 46 +- qmckl_sherman_morrison_woodbury.html | 398 ++++++++--------- qmckl_tests.html | 58 +-- qmckl_trexio.html | 196 ++++---- qmckl_verificarlo.html | 46 +- 21 files changed, 1497 insertions(+), 1497 deletions(-) diff --git a/README.html b/README.html index 1d439d83..a1d9da79 100644 --- a/README.html +++ b/README.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + QMCkl source code documentation @@ -375,7 +375,7 @@

QMCkl source code documentation

Author: TREX CoE

-

Created: 2023-11-30 Thu 00:19

+

Created: 2023-11-30 Thu 00:23

Validate

diff --git a/qmckl.html b/qmckl.html index 3890b7a0..30a88135 100644 --- a/qmckl.html +++ b/qmckl.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + Introduction @@ -346,36 +346,36 @@

Introduction

Table of Contents

-
-

1 Installing QMCkl

+
+

1 Installing QMCkl

The latest version fo QMCkl can be downloaded @@ -384,8 +384,8 @@

1 Installing QMCkl

-
-

1.1 Installing from the released tarball (for end users)

+
+

1.1 Installing from the released tarball (for end users)

QMCkl is built with GNU Autotools, so the usual @@ -400,8 +400,8 @@

1.1 Installing from th

-
-

1.2 Installing from the source repository (for developers)

+
+

1.2 Installing from the source repository (for developers)

To compile from the source repository, additional dependencies are @@ -422,8 +422,8 @@

1.2 Installing from th

-
-

2 Using QMCkl

+
+

2 Using QMCkl

The qmckl.h header file installed in the ${prefix}/include directory @@ -452,12 +452,12 @@

2 Using QMCkl

-
-

3 Developing in QMCkl

+
+

3 Developing in QMCkl

-
-

3.1 Literate programming

+
+

3.1 Literate programming

In a traditional source code, most of the lines of source files of a program @@ -507,8 +507,8 @@

3.1 Literate programmi

-
-

3.2 Source code editing

+
+

3.2 Source code editing

For a tutorial on literate programming with org-mode, follow this link. @@ -539,8 +539,8 @@

3.2 Source code editin

-
-

3.3 Choice of the programming language

+
+

3.3 Choice of the programming language

Most of the codes of the TREX CoE are written in Fortran with some @@ -604,8 +604,8 @@

3.3 Choice of the prog

-
-

3.4 Coding rules

+
+

3.4 Coding rules

The authors should follow the recommendations of the C99 @@ -625,8 +625,8 @@

3.4 Coding rules

-
-

3.5 Design of the library

+
+

3.5 Design of the library

The proposed API should allow the library to: deal with memory transfers @@ -637,8 +637,8 @@

3.5 Design of the libr

-
-

3.6 Naming conventions

+
+

3.6 Naming conventions

To avoid namespace collisions, we use qmckl_ as a prefix for all exported @@ -659,8 +659,8 @@

3.6 Naming conventions

-
-

3.7 Application programming interface

+
+

3.7 Application programming interface

In the C language, the number of bits used by the integer types can change @@ -692,15 +692,15 @@

3.7 Application progra

-
-

3.8 Global state

+
+

3.8 Global state

Global variables should be avoided in the library, because it is possible that one single program needs to use multiple instances of the library. To solve this problem we propose to use a pointer to a context variable, built by the library with the -qmckl_context_create function. The =context= contains the global +qmckl_context_create function. The =context= contains the global state of the library, and is used as the first argument of many QMCkl functions.

@@ -714,8 +714,8 @@

3.8 Global state

-
-

3.9 Headers

+
+

3.9 Headers

A single qmckl.h header to be distributed by the library @@ -803,8 +803,8 @@

3.9 Headers

-
-

3.10 Low-level functions

+
+

3.10 Low-level functions

Low-level functions are very simple functions which are leaves of @@ -813,14 +813,14 @@

3.10 Low-level functio

These functions are pure, and unaware of the QMCkl -context. They are not allowed to allocate/deallocate memory, and +context. They are not allowed to allocate/deallocate memory, and if they need temporary memory it should be provided in input.

-
-

3.11 High-level functions

+
+

3.11 High-level functions

High-level functions are at the top of the function call tree. @@ -832,8 +832,8 @@

3.11 High-level functi

-
-

3.12 Numerical precision

+
+

3.12 Numerical precision

The minimal number of bits of precision required for a function @@ -841,7 +841,7 @@

3.12 Numerical precisi functions. This input will be used to define the values of the different thresholds that might be used to avoid computing unnecessary noise. High-level functions will use the precision -specified in the context variable. +specified in the context variable.

@@ -909,8 +909,8 @@

3.12 Numerical precisi

-
-

3.13 Algorithms

+
+

3.13 Algorithms

Reducing the scaling of an algorithm usually implies also reducing @@ -926,7 +926,7 @@

3.13 Algorithms

Author: TREX CoE

-

Created: 2023-11-30 Thu 00:19

+

Created: 2023-11-30 Thu 00:23

Validate

diff --git a/qmckl_ao.html b/qmckl_ao.html index e551fc87..8ca91f16 100644 --- a/qmckl_ao.html +++ b/qmckl_ao.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + Atomic Orbitals @@ -346,61 +346,61 @@

Atomic Orbitals

Table of Contents

-
-

1 Introduction

+
+

1 Introduction

The atomic basis set is defined as a list of shells. Each shell \(s\) is @@ -463,19 +463,19 @@

1 Introduction

-
-

2 Context

+
+

2 Context

-
-

2.1 Constant data

+
+

2.1 Constant data

The following arrays are stored in the context, and need to be set when initializing the library:

- +
@@ -709,7 +709,7 @@

2.1 Constant data

-
qmckl_exit_code qmckl_set_ao_basis_$V$ ( qmckl_context context,
+
qmckl_exit_code qmckl_set_ao_basis_$V$ ( qmckl_context context,
                                          const $type_of_V$ $V$);
 
 qmckl_exit_code qmckl_get_ao_basis_$V$ ( const qmckl_context context,
@@ -746,7 +746,7 @@ 
2.1 Constant data

 

 
 

-
qmckl_exit_code qmckl_set_ao_basis_$V$ ( qmckl_context context,
+
qmckl_exit_code qmckl_set_ao_basis_$V$ ( qmckl_context context,
                                          const $type_of_V$ $V$,
                                          const int64_t size_max);
 
@@ -784,17 +784,17 @@ 
2.1 Constant data
-
-

2.1.1 Initialization functions

+
+

2.1.1 Initialization functions

size_max is the dimension of the input array, which should be -equal of larger than the value given in the table of section 2. +equal of larger than the value given in the table of section 2.

-
-
2.1.1.1 C interface
+
+
2.1.1.1 C interface

To set the basis set, all the following functions need to be @@ -918,8 +918,8 @@

2.1.1.1 C interface
-
-
2.1.1.2 Fortran interface
+
+
2.1.1.2 Fortran interface
interface
@@ -1102,17 +1102,17 @@ 
2.1.1.2 Fortran interf
-
-

2.1.2 Access functions

+
+

2.1.2 Access functions

size_max is the dimension of the input array, which should be -equal of larger than the value given in the table of section 2. +equal of larger than the value given in the table of section 2.

-
-
2.1.2.1 C interface
+
+
2.1.2.1 C interface
qmckl_exit_code
@@ -1234,8 +1234,8 @@ 
2.1.2.1 C interface
-
-
2.1.2.2 Fortran interface
+
+
2.1.2.2 Fortran interface
interface
@@ -1419,8 +1419,8 @@ 
2.1.2.2 Fortran interf
-
-

2.2 Computed data

+
+

2.2 Computed data

The following data is computed as described in the next sections: @@ -1495,8 +1495,8 @@

2.2 Computed data

-
-

2.2.1 After initialization

+
+

2.2.1 After initialization

When the basis set is completely entered, extra data structures may be @@ -1510,8 +1510,8 @@

2.2.1 After initializa

-
-

2.2.2 TODO HPC-specific data structures

+
+

2.2.2 TODO HPC-specific data structures

For faster access, we provide extra arrays for the shell information as: @@ -1541,8 +1541,8 @@

2.2.2 -

2.2.3 Access functions

+
+

2.2.3 Access functions

qmckl_exit_code
@@ -1555,7 +1555,7 @@ 
2.2.3 Access functions
 

 Returns the array of values, gradients an Laplacian of primitive
 basis functions evaluated at the current coordinates.
-See section 3.2.
+See section 3.2.
 

 
 

@@ -1568,7 +1568,7 @@ 
2.2.3 Access functions
 
 

 Returns the array of values, gradients an Laplacian of contracted shells
-evaluated at the current coordinates. See section 3.3.
+evaluated at the current coordinates. See section 3.3.
 

 
 

@@ -1582,7 +1582,7 @@ 
2.2.3 Access functions
 

 Returns the array of values, gradients an Laplacian of the atomic orbitals
 evaluated at the current coordinates.
-See section 5.
+See section 5.
 

 
 

@@ -1607,7 +1607,7 @@ 
2.2.3 Access functions
 
 

 Returns the array of values of the atomic orbitals evaluated at
-the current coordinates. See section 5.
+the current coordinates. See section 5.
 

 
 

@@ -1626,12 +1626,12 @@ 
2.2.3 Access functions
 

 

 
-

-
3 Radial part

+

+
3 Radial part

 

 

-

-
3.1 General functions for Gaussian basis functions

+

+
3.1 General functions for Gaussian basis functions

 

 

 qmckl_ao_gaussian_vgl computes the values, gradients and
@@ -1805,10 +1805,10 @@ 
3.1 General functions
 

 

 
-

-
3.2 Computation of primitives

+

+
3.2 Computation of primitives

 

-
+
@@ -1970,10 +1970,10 @@ 
3.2 Computation of pri
 
 
 
-

-
3.3 Computation of shells

+

+
3.3 Computation of shells

 

-

 
 
 


+
@@ -2230,8 +2230,8 @@ 
3.3 Computation of she
 
 
 
-

-
4 Polynomial part

+

+
4 Polynomial part

 

 

 Going from the atomic basis set to AOs implies a systematic
@@ -2251,8 +2251,8 @@ 
4 Polynomial part

 \end{eqnarray}
 

 
-

-
4.1 General functions for Powers of \(x-X_i\)

+

+
4.1 General functions for Powers of \(x-X_i\)

 

 

 The qmckl_ao_power function computes all the powers of the n
@@ -2264,7 +2264,7 @@ 
4.1 General functions
 \[ P_{ik} = X_i^k \]
 

 
-

 
 
 


+
@@ -2407,8 +2407,8 @@ 
4.1 General functions
 
 
 
-

-
4.2 General functions for Value, Gradient and Laplacian of a polynomial

+

+
4.2 General functions for Value, Gradient and Laplacian of a polynomial

 

 

 A polynomial is centered on a nucleus \(\mathbf{R}_i\)
@@ -2453,7 +2453,7 @@ 
4.2 General functions
 angular momentum up to lmax.
 

 
-

 
 
 


+
@@ -3248,18 +3248,18 @@ 
4.2 General functions
 
 
 
-

-
5 Combining radial and polynomial parts

+

+
5 Combining radial and polynomial parts

 

 

-

-
5.1 Values only

+

+
5.1 Values only

 

 

-

-
5.1.1 Unoptimized version

+

+
5.1.1 Unoptimized version

 

-

 
 
 


+
@@ -3499,10 +3499,10 @@ 
5.1.1 Unoptimized vers
 
 
 
-

-
5.1.2 HPC version

+

+
5.1.2 HPC version

 

-

 
 
 


+
@@ -3660,8 +3660,8 @@ 
5.1.2 HPC version

 
-

-
5.1.3 Interfaces

+

+
5.1.3 Interfaces

 

 

 
qmckl_exit_code qmckl_compute_ao_value_doc (
@@ -3710,14 +3710,14 @@ 
5.1.3 Interfaces

 

 

 
-

-
5.2 Value, gradients, Laplacian

+

+
5.2 Value, gradients, Laplacian

 

 

-

-
5.2.1 Reference version

+

+
5.2.1 Reference version

 

-

 
 
 

 
 

+
@@ -3985,10 +3985,10 @@ 
5.2.1 Reference versio
 
 
 
-

-
5.2.2 HPC version

+

+
5.2.2 HPC version

 

-

 
 
 


+
@@ -4147,8 +4147,8 @@ 
5.2.2 HPC version

 
 
-

-
5.2.3 Interfaces

+

+
5.2.3 Interfaces

 

 

 
qmckl_exit_code qmckl_compute_ao_vgl_doc (
@@ -4200,7 +4200,7 @@ 
5.2.3 Interfaces

 

 

 
Author: TREX CoE

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate

 

 
diff --git a/qmckl_blas.html b/qmckl_blas.html
index faf2ee09..ce8b7b30 100644
--- a/qmckl_blas.html
+++ b/qmckl_blas.html
@@ -3,7 +3,7 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
 
-
+
 
 
 BLAS functions
@@ -346,56 +346,56 @@ 
BLAS functions

 
Table of Contents

 

 
 

 

 
-

-
-

-

+

+
-

+

 

 Basic linear algebra data types and operations are described in this file.
 The data types are private, so that HPC implementations can use
@@ -409,12 +409,12 @@ 
-

 

 

 
-

-
1 Data types

+

+
1 Data types

 

 

-

-
1.1 Vector

+

+
1.1 Vector

 

 

 
 
 

 

 
@@ -468,8 +468,8 @@ 
1.1 Vector

 
-

-
1.2 Matrix

+

+
1.2 Matrix

 

 

 
 

 
@@ -529,8 +529,8 @@ 
1.2 Matrix

 
-

-
1.3 Tensor

+

+
1.3 Tensor

 

 

 
 

 
@@ -597,16 +597,16 @@ 
1.3 Tensor

 
-

-
1.4 Reshaping

+

+
1.4 Reshaping

 

 

 Reshaping occurs in-place and the pointer to the data is copied.
 

 

 
-

-
1.4.1 Vector -> Matrix

+

+
1.4.1 Vector -> Matrix

 

 

 
qmckl_matrix
@@ -622,8 +622,8 @@ 
1.4.1 Vector -> Mat
 

 

 
-

-
1.4.2 Vector -> Tensor

+

+
1.4.2 Vector -> Tensor

 

 

 
qmckl_tensor
@@ -639,8 +639,8 @@ 
1.4.2 Vector -> Ten
 

 

 
-

-
1.4.3 Matrix -> Vector

+

+
1.4.3 Matrix -> Vector

 

 

 
qmckl_vector
@@ -654,8 +654,8 @@ 
1.4.3 Matrix -> Vec
 

 

 
-

-
1.4.4 Matrix -> Tensor

+

+
1.4.4 Matrix -> Tensor

 

 

 
qmckl_tensor
@@ -671,8 +671,8 @@ 
1.4.4 Matrix -> Ten
 

 

 
-

-
1.4.5 Tensor -> Vector

+

+
1.4.5 Tensor -> Vector

 

 

 
qmckl_vector
@@ -686,8 +686,8 @@ 
1.4.5 Tensor -> Vec
 

 

 
-

-
1.4.6 Tensor -> Matrix

+

+
1.4.6 Tensor -> Matrix

 

 

 
qmckl_matrix
@@ -704,8 +704,8 @@ 
1.4.6 Tensor -> Mat
 

 

 
-

-
1.5 Access macros

+

+
1.5 Access macros

 

 

 Macros are provided to ease the access to vectors, matrices and
@@ -730,12 +730,12 @@ 
1.5 Access macros

 

 

 
-

-
1.6 Set all elements

+

+
1.6 Set all elements

 

 

-

-
1.6.1 Vector

+

+
1.6.1 Vector

 

 

 
qmckl_vector
@@ -745,8 +745,8 @@ 
1.6.1 Vector

 

 

 
-

-
1.6.2 Matrix

+

+
1.6.2 Matrix

 

 

 
qmckl_matrix
@@ -756,8 +756,8 @@ 
1.6.2 Matrix

 

 

 
-

-
1.6.3 Tensor

+

+
1.6.3 Tensor

 

 

 
qmckl_tensor
@@ -768,8 +768,8 @@ 
1.6.3 Tensor

 

 

 
-

-
1.7 Copy to/from to double*

+

+
1.7 Copy to/from to double*

 

 

 
qmckl_exit_code
@@ -851,8 +851,8 @@ 
1.7 Copy to/from to 
 

 
-

-
1.8 Allocate and copy to double*

+

+
1.8 Allocate and copy to double*

 

 

 
double* qmckl_alloc_double_of_vector(const qmckl_context context,
@@ -876,12 +876,12 @@ 
1.8 Allocate and copy
 

 

 
-

-
2 Matrix operations

+

+
2 Matrix operations

 

 

-

-
2.1 qmckl_dgemm

+

+
2.1 qmckl_dgemm

 

 

 Matrix multiplication with a BLAS interface:
@@ -893,7 +893,7 @@ 
2.1 qmckl_dgemm<
    \]
 

 
-

 
 

+
@@ -1052,8 +1052,8 @@ 
2.1 qmckl_dgemm<
 
 
 
-

-
2.2 qmckl_dgemm_safe

+

+
2.2 qmckl_dgemm_safe

 

 

 "Size-safe" proxy function with the same functionality as qmckl_dgemm
@@ -1062,7 +1062,7 @@ 
2.2 qmckl_dgemm_
 NumPy arrays implies that sizes of the input and output arrays are provided.
 

 
-

 
 
 


+
@@ -1248,8 +1248,8 @@ 
2.2 qmckl_dgemm_
 
 
 
-

-
2.3 qmckl_matmul

+

+
2.3 qmckl_matmul

 

 

 Matrix multiplication using the qmckl_matrix data type:
@@ -1261,7 +1261,7 @@ 
2.3 qmckl_matmul
    \]
 

 
-

 
 
 


+
@@ -1355,8 +1355,8 @@ 
2.3 qmckl_matmul
 
 
 
-

-
2.4 qmckl_adjugate

+

+
2.4 qmckl_adjugate

 

 

 Given a matrix \(\mathbf{A}\), the adjugate matrix
@@ -1374,7 +1374,7 @@ 
2.4 qmckl_adjuga
 See also: https://en.wikipedia.org/wiki/Adjugate_matrix
 

 
-

 
 
 


+
@@ -1570,8 +1570,8 @@ 
2.4 qmckl_adjuga
 
 
 
-

-
2.5 qmckl_adjugate_safe

+

+
2.5 qmckl_adjugate_safe

 

 

 "Size-safe" proxy function with the same functionality as qmckl_adjugate
@@ -1581,7 +1581,7 @@ 
2.5 qmckl_adjuga
 

 
 
-

 
 
 


+
@@ -1703,13 +1703,13 @@ 
2.5 qmckl_adjuga
 

 
 
-

-
2.5.1 C interface

+

+
2.5.1 C interface

 

 

 
-

-
2.6 qmckl_transpose

+

+
2.6 qmckl_transpose

 

 

 Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
@@ -1770,8 +1770,8 @@ 
2.6 qmckl_transp
 

 

 
-

-
3 Utilities

+

+
3 Utilities

 

 

 Trick to make MKL efficient on AMD
@@ -1789,7 +1789,7 @@ 
3 Utilities

 

 

 
Author: TREX CoE

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate

 

 
diff --git a/qmckl_context.html b/qmckl_context.html
index 2cf7abe3..1a1753d4 100644
--- a/qmckl_context.html
+++ b/qmckl_context.html
@@ -3,7 +3,7 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
 
-
+
 
 
 Context
@@ -324,21 +324,21 @@ 
Context

 
Table of Contents

 

 
 

 

 
-

-
1 Context handling

+

+
1 Context handling

 

 

 The context variable is a handle for the state of the library,
@@ -351,7 +351,7 @@ 
1 Context handling

 
 

-
typedef int64_t qmckl_context ;
+
typedef int64_t qmckl_context ;
 #define QMCKL_NULL_CONTEXT (qmckl_context) 0
 

 

@@ -369,8 +369,8 @@ 
1 Context handling

 

 
-

-
1.1 Data structure

+

+
1.1 Data structure

 

 

 The qmcklextra pointer lets the other implementation of the library
@@ -406,7 +406,7 @@ 
1.1 Data structure

 When a new element is added to the context, the functions
-qmckl_context_create qmckl_context_destroy and qmckl_context_copy
+qmckl_context_create qmckl_context_destroy and qmckl_context_copy
 should be updated in order to make deep copies.
 

 
@@ -427,8 +427,8 @@ 
1.1 Data structure

 

 
-

-
1.2 Creation

+

+
1.2 Creation

 

 

 To create a new context, qmckl_context_create() should be used.
@@ -445,8 +445,8 @@ 
1.2 Creation

 

 

 

-

-
1.3 Locking

+

+
1.3 Locking

 

 

 For thread safety, the context may be locked/unlocked. The lock is
@@ -462,8 +462,8 @@ 
1.3 Locking

 

 

 

-

-
1.4 TODO Copy

+

+
1.4 TODO Copy

 

 

 qmckl_context_copy makes a deep copy of a context. It returns
@@ -471,8 +471,8 @@ 
1.4 
-
1.5 Destroy

+

+
1.5 Destroy

 

 

 The context is destroyed with qmckl_context_destroy, leaving the ancestors untouched.
@@ -490,7 +490,7 @@ 
1.5 Destroy

 

 

 
Author: TREX CoE

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate

 

 
diff --git a/qmckl_determinant.html b/qmckl_determinant.html
index 6a0e352a..bb089684 100644
--- a/qmckl_determinant.html
+++ b/qmckl_determinant.html
@@ -3,7 +3,7 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
 
-
+
 
 
 Slater Determinant
@@ -324,32 +324,32 @@ 
Slater Determinant

 
Table of Contents

 

 

 

 
-

-
1 Context

+

+
1 Context

 

 

 The following arrays are stored in the context:
@@ -535,8 +535,8 @@ 
1 Context

 

 
 
 


 

 
-

-
1.1 Data structure

+

+
1.1 Data structure

 

 

 
typedef struct qmckl_determinant_struct {
@@ -604,8 +604,8 @@ 
1.1 Data structure

 

 
-

-
1.2 Access functions

+

+
1.2 Access functions

 

 

 When all the data for the slater determinants have been provided, the following
@@ -619,8 +619,8 @@ 
1.2 Access functions
 

 
-

-
1.3 Initialization functions

+

+
1.3 Initialization functions

 

 

 To set the basis set, all the following functions need to be
@@ -643,24 +643,24 @@ 
1.3 Initialization fun
 

 

 
-

-
1.4 Fortran Interfaces

+

+
1.4 Fortran Interfaces

 

-

-
1.5 Test

+

+
1.5 Test

 

 

-

-
2 Computation

+

+
2 Computation

 

 

-

-
2.1 Determinant matrix

+

+
2.1 Determinant matrix

 

 

 
-

-
2.1.1 Get

+

+
2.1.1 Get

 

 

 
qmckl_exit_code qmckl_get_det_vgl_alpha(qmckl_context context, double* const det_vgl_alpha);
@@ -670,14 +670,14 @@ 
2.1.1 Get

 

 

 
-

-
2.1.2 Provide

+

+
2.1.2 Provide

 

 
-

-
2.1.3 Compute alpha

+

+
2.1.3 Compute alpha

 

-
+
@@ -851,10 +851,10 @@ 
2.1.3 Compute alpha
 
 
-

-
2.1.4 Compute beta

+

+
2.1.4 Compute beta

 

-

 
 
 


+
@@ -1028,18 +1028,18 @@ 
2.1.4 Compute beta

 
-

-
2.1.5 Test

+

+
2.1.5 Test

 

 

 
-

-
2.2 Inverse of Determinant matrix

+

+
2.2 Inverse of Determinant matrix

 

 

 
-

-
2.2.1 Get

+

+
2.2.1 Get

 

 

 
qmckl_exit_code qmckl_get_det_inv_matrix_alpha(qmckl_context context, double* const det_inv_matrix_alpha);
@@ -1053,14 +1053,14 @@ 
2.2.1 Get

 

 

 
-

-
2.2.2 Provide

+

+
2.2.2 Provide

 

 
-

-
2.2.3 Compute alpha

+

+
2.2.3 Compute alpha

 

-

 
 
 

 

+
@@ -1222,10 +1222,10 @@ 
2.2.3 Compute alpha
 
 
-

-
2.2.4 Compute beta

+

+
2.2.4 Compute beta

 

-

 
 
 


+
@@ -1392,7 +1392,7 @@ 
2.2.4 Compute beta

 
Author: TREX CoE

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate

 

diff --git a/qmckl_distance.html b/qmckl_distance.html
index 23073e59..60f7a590 100644
--- a/qmckl_distance.html
+++ b/qmckl_distance.html
@@ -3,7 +3,7 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
-
+Inter-particle distances
@@ -346,54 +346,54 @@ 
Inter-particle distances
Table of Contents

 
 

 
-

-
1 Squared distance

+

+
1 Squared distance

 

 

-

-
1.1 qmckl_distance_sq

+

+
1.1 qmckl_distance_sq

 

 

 qmckl_distance_sq computes the matrix of the squared distances
@@ -406,7 +406,7 @@ 
1.1 qmckl_distan
    \]
 

 
-

 
 
 

 
 
 
 
 
 
 
 
 

+
@@ -679,8 +679,8 @@ 
1.1 qmckl_distan
 
 
 
-

-
1.1.1 Performance

+

+
1.1.1 Performance

 

 

 This function is more efficient when A and B are
@@ -690,12 +690,12 @@ 
1.1.1 Performance

 

 

 

-

-
2 Distance

+

+
2 Distance

 

 

-

-
2.1 qmckl_distance

+

+
2.1 qmckl_distance

 

 

 qmckl_distance computes the matrix of the distances between all
@@ -713,7 +713,7 @@ 
2.1 qmckl_distan
 the leading dimension: [n][3] in C and (3,n) in Fortran.
 

 
-

 
 
 


+
@@ -814,8 +814,8 @@ 
2.1 qmckl_distan
 

 
 
 


 

 
-

-
2.1.1 Requirements

+

+
2.1.1 Requirements

 

 
    
 
  • context is not QMCKL_NULL_CONTEXT
    • 
@@ -833,8 +833,8 @@ 
    2.1.1 Requirements
    
 

 
-

-
2.1.2 C header

+

+
2.1.2 C header

 

 

 
qmckl_exit_code qmckl_distance (
@@ -854,8 +854,8 @@ 
2.1.2 C header

 

 

 
-

-
2.1.3 Source

+

+
2.1.3 Source

 

 

 
function qmckl_distance(context, transa, transb, m, n, &
@@ -1006,8 +1006,8 @@ 
2.1.3 Source

 

 

 
-

-
2.1.4 Performance

+

+
2.1.4 Performance

 

 

 This function is more efficient when A and B are transposed.
@@ -1017,12 +1017,12 @@ 
2.1.4 Performance

 

 

 
-

-
3 Rescaled Distance

+

+
3 Rescaled Distance

 

 

-

-
3.1 qmckl_distance_rescaled

+

+
3.1 qmckl_distance_rescaled

 

 

 qmckl_distance_rescaled computes the matrix of the rescaled distances between all
@@ -1040,7 +1040,7 @@ 
3.1 qmckl_distan
 the leading dimension: [n][3] in C and (3,n) in Fortran.
 

 
-
+
@@ -1148,8 +1148,8 @@ 
3.1 qmckl_distan
 

 
 
 


 

 
-

-
3.1.1 Requirements

+

+
3.1.1 Requirements

 

 
    
 
  • context is not QMCKL_NULL_CONTEXT
    • 
@@ -1167,8 +1167,8 @@ 
    3.1.1 Requirements
    
 

 
-

-
3.1.2 C header

+

+
3.1.2 C header

 

 

 
qmckl_exit_code qmckl_distance_rescaled (
@@ -1189,8 +1189,8 @@ 
3.1.2 C header

 

 

 
-

-
3.1.3 Source

+

+
3.1.3 Source

 

 

 
function qmckl_distance_rescaled(context, transa, transb, m, n, &
@@ -1344,8 +1344,8 @@ 
3.1.3 Source

 

 

 
-

-
3.1.4 Performance

+

+
3.1.4 Performance

 

 

 This function is more efficient when A and B are transposed.
@@ -1354,12 +1354,12 @@ 
3.1.4 Performance

 

 

 

-

-
4 Rescaled Distance Derivatives

+

+
4 Rescaled Distance Derivatives

 

 

-

-
4.1 qmckl_distance_rescaled_gl

+

+
4.1 qmckl_distance_rescaled_gl

 

 

 qmckl_distance_rescaled_gl computes the matrix of the gradient and Laplacian of the
@@ -1414,7 +1414,7 @@ 
4.1 qmckl_distan
 the leading dimension: [n][3] in C and (3,n) in Fortran.
 

 
-
+
@@ -1735,7 +1735,7 @@ 
4.1 qmckl_distan
 
 

 
Author: TREX CoE

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate

 

 
diff --git a/qmckl_electron.html b/qmckl_electron.html
index e0c6a16d..e082a332 100644
--- a/qmckl_electron.html
+++ b/qmckl_electron.html
@@ -3,7 +3,7 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
 
-
+
 
 
 Electrons
@@ -346,59 +346,59 @@ 
Electrons

 
Table of Contents

 

 
 

 
 
-

-
1 Context

+

+
1 Context

 

 

 The following data stored in the context:
@@ -539,8 +539,8 @@ 
1 Context

 

 
 
 


 

 
-

-
1.1 Data structure

+

+
1.1 Data structure

 

 

 
@@ -609,8 +609,8 @@ 
1.1 Data structure

 

 
-

-
1.2 Initialization functions

+

+
1.2 Initialization functions

 

 

 To set the data relative to the electrons in the context, the
@@ -683,8 +683,8 @@ 
1.2 Initialization fun
 

 

 
-

-
1.3 Access functions

+

+
1.3 Access functions

 

 

 Access functions return QMCKL_SUCCESS when the data has been
@@ -696,12 +696,12 @@ 
1.3 Access functions
 

 
-

-
1.3.1 Number of electrons

+

+
1.3.1 Number of electrons

 

 
-

-
1.3.2 Number of walkers

+

+
1.3.2 Number of walkers

 

 

 A walker is a set of electron coordinates that are arguments of
@@ -710,8 +710,8 @@ 
1.3.2 Number of walker
 

 

 
-

-
1.3.3 Electron coordinates

+

+
1.3.3 Electron coordinates

 

 

 Returns the current electron coordinates. The pointer is assumed
@@ -776,8 +776,8 @@ 
1.3.3 Electron coordin
 

 

 

-

-
1.4 Test

+

+
1.4 Test

 

 

 
/* Reference input data */
@@ -856,8 +856,8 @@ 
1.4 Test

 

 

 
-

-
2 Computation

+

+
2 Computation

 

 

 The computed data is stored in the context so that it can be reused
@@ -870,12 +870,12 @@ 
2 Computation

 

 

 
-

-
2.1 Electron-electron distances

+

+
2.1 Electron-electron distances

 

 

-

-
2.1.1 Get

+

+
2.1.1 Get

 

 

 
qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* const distance);
@@ -884,10 +884,10 @@ 
2.1.1 Get

 

 

 
-

-
2.1.2 Compute

+

+
2.1.2 Compute

 

-
+
@@ -992,8 +992,8 @@ 
2.1.2 Compute

 
-

-
2.1.3 Test

+

+
2.1.3 Test

 

 

 
assert(qmckl_electron_provided(context));
@@ -1027,8 +1027,8 @@ 
2.1.3 Test

 

 

 
-

-
2.2 Electron-electron potential

+

+
2.2 Electron-electron potential

 

 

 ee_potential is given by
@@ -1046,8 +1046,8 @@ 
2.2 Electron-electron
 

 

 
-

-
2.2.1 Get

+

+
2.2.1 Get

 

 

 
qmckl_exit_code qmckl_get_electron_ee_potential(qmckl_context context, double* const ee_potential);
@@ -1056,10 +1056,10 @@ 
2.2.1 Get

 

 

 
-

-
2.2.2 Compute

+

+
2.2.2 Compute

 

-

 
 
 

 
 

+
@@ -1175,8 +1175,8 @@ 
2.2.2 Compute

 
-

-
2.2.3 Test

+

+
2.2.3 Test

 

 

 
double ee_potential[walk_num];
@@ -1188,12 +1188,12 @@ 
2.2.3 Test

 

 

 

-

-
2.3 Electron-nucleus distances

+

+
2.3 Electron-nucleus distances

 

 

-

-
2.3.1 Get

+

+
2.3.1 Get

 

 

 
qmckl_exit_code qmckl_get_electron_en_distance(qmckl_context context, double* distance);
@@ -1202,10 +1202,10 @@ 
2.3.1 Get

 

 

 
-

-
2.3.2 Compute

+

+
2.3.2 Compute

 

-

 
 
 

 
 

+
@@ -1312,8 +1312,8 @@ 
2.3.2 Compute

 
-

-
2.3.3 Test

+

+
2.3.3 Test

 

 

 
@@ -1361,8 +1361,8 @@ 
2.3.3 Test

 

 

 
-

-
2.4 Electron-nucleus potential

+

+
2.4 Electron-nucleus potential

 

 

 en_potential stores the en potential energy
@@ -1380,8 +1380,8 @@ 
2.4 Electron-nucleus p
 

 

 
-

-
2.4.1 Get

+

+
2.4.1 Get

 

 

 
qmckl_exit_code qmckl_get_electron_en_potential(qmckl_context context, double* const en_potential);
@@ -1390,10 +1390,10 @@ 
2.4.1 Get

 

 

 
-

-
2.4.2 Compute

+

+
2.4.2 Compute

 

-

 
 
 

 
 

+
@@ -1527,8 +1527,8 @@ 
2.4.2 Compute

 
-

-
2.4.3 Test

+

+
2.4.3 Test

 

 

 
double en_potential[walk_num];
@@ -1541,14 +1541,14 @@ 
2.4.3 Test

 

 

 
-

-
2.5 Generate initial coordinates

+

+
2.5 Generate initial coordinates

 

 

 

 

 
Author: TREX CoE

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate

 

 
diff --git a/qmckl_error.html b/qmckl_error.html
index f9c4a227..47b91562 100644
--- a/qmckl_error.html
+++ b/qmckl_error.html
@@ -3,7 +3,7 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
 
-
+
 
 
 Error handling
@@ -324,29 +324,29 @@ 
Error handling

 
Table of Contents

 

 
 

 

 
-

-
-

-

+

+
-

+

 

 The library should never make the calling programs abort, nor
 perform any input/output operations. This decision has to be taken
@@ -357,7 +357,7 @@ 
-

 All the functions return with an exit code, defined as
 

 

-
typedef int32_t qmckl_exit_code;
+
typedef int32_t qmckl_exit_code;
 

 

 
@@ -374,7 +374,7 @@ 
-

 Here is the complete list of exit codes.
 

 
-

 
 
 

 
 

+
@@ -582,8 +582,8 @@ 
-

 
-

-
1 Decoding errors

+

+
1 Decoding errors

 

 

 To decode the error messages, qmckl_string_of_error converts an
@@ -601,8 +601,8 @@ 
1 Decoding errors

 

 

 

-

-
2 Data structure in context

+

+
2 Data structure in context

 

 

 The strings are declared internally with a maximum fixed size to avoid
@@ -625,8 +625,8 @@ 
2 Data structure in co
 

 

 
-

-
3 Updating errors in the context

+

+
3 Updating errors in the context

 

 

 The error is updated in the context using qmckl_set_error.
@@ -645,8 +645,8 @@ 
3 Updating errors in t
 

 

 

-

-
4 Get the error

+

+
4 Get the error

 

 

 Upon error, the error type and message can be obtained from the
@@ -665,8 +665,8 @@ 
4 Get the error

 

 

 

-

-
5 Failing

+

+
5 Failing

 

 

 To make a function fail, the qmckl_failwith function should be
@@ -703,8 +703,8 @@ 
5 Failing

 

 

 
-

-
6 Last error

+

+
6 Last error

 

 

 Returns a string describing the last error, using qmckl_get_error.
@@ -716,13 +716,13 @@ 
6 Last error

 
 

 

-

-
6.1 Fortran inteface

+

+
6.1 Fortran inteface

 

 

 
-

-
7 Helper functions for debugging

+

+
7 Helper functions for debugging

 

 

 The following function prints to stderr an error message is the return code is
@@ -748,14 +748,14 @@ 
7 Helper functions for
 

 

 
-

-
7.1 Fortran inteface

+

+
7.1 Fortran inteface

 

 

 

 

 
Author: TREX CoE

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate

 

 
diff --git a/qmckl_examples.html b/qmckl_examples.html
index 2245523e..75fdd0ad 100644
--- a/qmckl_examples.html
+++ b/qmckl_examples.html
@@ -3,7 +3,7 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
 
-
+
 
 
 Code examples
@@ -346,25 +346,25 @@ 
Code examples

 
Table of Contents

 

 
 

 

 
-

-
1 Overlap matrix in the MO basis

+

+
1 Overlap matrix in the MO basis

 

 

 The focal point of this example is the numerical evaluation of the overlap
@@ -417,8 +417,8 @@ 
1 Overlap matrix in th
 

 

 
-

-
1.1 Python

+

+
1.1 Python

 

 

 In this example, we will compute numerically the overlap
@@ -593,8 +593,8 @@ 
1.1 Python

 

 

 
-

-
1.2 C

+

+
1.2 C

 

 

 In this example, electron-nucleus cusp fitting is added.
@@ -922,8 +922,8 @@ 
1.2 C

 

 
 
-

-
1.3 Fortran

+

+
1.3 Fortran

 

 

 Here is the same piece of code translated in Fortran
@@ -1099,12 +1099,12 @@ 
1.3 Fortran

 

 

 

-

-
2 Fortran

+

+
2 Fortran

 

 

-

-
2.1 Checking errors

+

+
2.1 Checking errors

 

 

 All QMCkl functions return an error code. A convenient way to handle
@@ -1113,7 +1113,7 @@ 
2.1 Checking errors
 
 

-
subroutine qmckl_check_error(rc, message)
+
subroutine qmckl_check_error(rc, message)
   use qmckl
   implicit none
   integer(qmckl_exit_code), intent(in) :: rc
@@ -1131,8 +1131,8 @@ 
2.1 Checking errors
 

 
-

-
2.2 Computing an atomic orbital on a grid

+

+
2.2 Computing an atomic orbital on a grid

 

 

 The following program, in Fortran, computes the values of an atomic
@@ -1351,7 +1351,7 @@ 
2.2 Computing an atomi
 

 

 
Author: TREX CoE

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate

 

 
diff --git a/qmckl_jastrow_champ.html b/qmckl_jastrow_champ.html
index 8780da50..dd566215 100644
--- a/qmckl_jastrow_champ.html
+++ b/qmckl_jastrow_champ.html
@@ -3,7 +3,7 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
 
-
+
 
 
 CHAMP Jastrow Factor
@@ -346,184 +346,184 @@ 
CHAMP Jastrow Factor

 
Table of Contents

 

 

 

 
-

-
1 Introduction

+

+
1 Introduction

 

 

 The Jastrow factor depends on the electronic (\(\mathbf{r}\)) and
@@ -622,14 +622,14 @@ 
1 Introduction

 

 

 
-

-
2 Context

+

+
2 Context

 

 

 The following data stored in the context:
 

 
-

 
 
 

 
 

+
@@ -1004,8 +1004,8 @@ 
2 Context

 
 
 

 

 

 
-

-
2.1 Data structure

+

+
2.1 Data structure

 

 

 
typedef struct qmckl_jastrow_champ_struct{
@@ -1114,8 +1114,8 @@ 
2.1 Data structure

 

 
-

-
2.2 Initialization functions

+

+
2.2 Initialization functions

 

 

 To prepare for the Jastrow and its derivative, all the following functions need to be
@@ -1144,8 +1144,8 @@ 
2.2 Initialization fun
 

 

 
-

-
2.2.0.1 Fortran interface

+

+
2.2.0.1 Fortran interface

 

 

 
interface
@@ -1260,8 +1260,8 @@ 
2.2.0.1 Fortran interf
 

 

 
-

-
2.3 Access functions

+

+
2.3 Access functions

 

 

 Along with these core functions, calculation of the jastrow factor
@@ -1280,8 +1280,8 @@ 
2.3 Access functions
 

 
-

-
2.3.0.1 Fortran interface

+

+
2.3.0.1 Fortran interface

 

 

 
interface
@@ -1396,8 +1396,8 @@ 
2.3.0.1 Fortran interf
 

 

 
-

-
2.4 Test

+

+
2.4 Test

 

 

 
/* Reference input data */
@@ -1508,8 +1508,8 @@ 
2.4 Test

 

 

 
-

-
3 Computation

+

+
3 Computation

 

 

 The computed data is stored in the context so that it can be reused
@@ -1522,12 +1522,12 @@ 
3 Computation

 

 

 
-

-
3.1 Electron-electron component

+

+
3.1 Electron-electron component

 

 

-

-
3.1.1 Asymptotic component

+

+
3.1.1 Asymptotic component

 

 

 Calculate the asymptotic component asymp_jasb to be subtracted from the
@@ -1546,8 +1546,8 @@ 
3.1.1 Asymptotic compo
 

 

 
-

-
3.1.1.1 Get

+

+
3.1.1.1 Get

 

 

 
qmckl_exit_code
@@ -1559,7 +1559,7 @@ 
3.1.1.1 Get

 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -1580,10 +1580,10 @@ 
    3.1.1.1 Get
    
 

 

 
-

-
3.1.1.2 Compute

+

+
3.1.1.2 Compute

 

-
+
@@ -1756,8 +1756,8 @@ 
3.1.1.2 Compute

-

-
3.1.1.3 Test

+

+
3.1.1.3 Test

 

 

 
assert(qmckl_electron_provided(context));
@@ -1858,8 +1858,8 @@ 
3.1.1.3 Test

 

 

 
-

-
3.1.2 Electron-electron component

+

+
3.1.2 Electron-electron component

 

 

 Calculate the electron-electron jastrow component factor_ee using the asymp_jasb
@@ -1892,8 +1892,8 @@ 
3.1.2 Electron-electro
 

 

 
-

-
3.1.2.1 Get

+

+
3.1.2.1 Get

 

 

 
qmckl_exit_code
@@ -1905,7 +1905,7 @@ 
3.1.2.1 Get

 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -1926,10 +1926,10 @@ 
    3.1.2.1 Get
    
 

 

 
-

-
3.1.2.2 Compute

+

+
3.1.2.2 Compute

 

-

 
 
 

 
 
 

+
@@ -2209,8 +2209,8 @@ 
3.1.2.2 Compute

-

-
3.1.2.3 Test

+

+
3.1.2.3 Test

 

 

 
/* Check if Jastrow is properly initialized */
@@ -2231,8 +2231,8 @@ 
3.1.2.3 Test

 

 

 
-

-
3.1.3 Derivative

+

+
3.1.3 Derivative

 

 

 The derivative of factor_ee is computed using the ee_distance_rescaled and
@@ -2258,8 +2258,8 @@ 
3.1.3 Derivative

 

 

 
-

-
3.1.3.1 Get

+

+
3.1.3.1 Get

 

 

 
qmckl_exit_code
@@ -2271,7 +2271,7 @@ 
3.1.3.1 Get

 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -2292,10 +2292,10 @@ 
    3.1.3.1 Get
    
 

 

 
-

-
3.1.3.2 Compute

+

+
3.1.3.2 Compute

 

-

 
 
 

 
 
 

+
@@ -2657,8 +2657,8 @@ 
3.1.3.2 Compute

 
-

-
3.1.3.3 Test

+

+
3.1.3.3 Test

 

 

 
/* Check if Jastrow is properly initialized */
@@ -2686,8 +2686,8 @@ 
3.1.3.3 Test

 

 

 
-

-
3.1.4 Electron-electron rescaled distances

+

+
3.1.4 Electron-electron rescaled distances

 

 

 ee_distance_rescaled stores the matrix of the rescaled distances between all
@@ -2705,8 +2705,8 @@ 
3.1.4 Electron-electro
 

 

 
-

-
3.1.4.1 Get

+

+
3.1.4.1 Get

 

 

 
qmckl_exit_code qmckl_get_jastrow_champ_ee_distance_rescaled(qmckl_context context, double* const distance_rescaled);
@@ -2715,10 +2715,10 @@ 
3.1.4.1 Get

 

 

 
-

-
3.1.4.2 Compute

+

+
3.1.4.2 Compute

 

-

 
 
 

 
 

+
@@ -2835,8 +2835,8 @@ 
3.1.4.2 Compute

 
-

-
3.1.4.3 Test

+

+
3.1.4.3 Test

 

 

 
assert(qmckl_electron_provided(context));
@@ -2870,8 +2870,8 @@ 
3.1.4.3 Test

 

 

 
-

-
3.1.5 Electron-electron rescaled distance gradients and Laplacian with respect to electron coordinates

+

+
3.1.5 Electron-electron rescaled distance gradients and Laplacian with respect to electron coordinates

 

 

 The rescaled distances, represented by \(C_{ij} = (1 - e^{-\kappa_\text{e} r_{ij}})/\kappa_\text{e}\)
@@ -2883,8 +2883,8 @@ 
3.1.5 Electron-electro
 

 

 
-

-
3.1.5.1 Get

+

+
3.1.5.1 Get

 

 

 
qmckl_exit_code qmckl_get_jastrow_champ_ee_distance_rescaled_gl(qmckl_context context, double* const distance_rescaled_gl);
@@ -2893,10 +2893,10 @@ 
3.1.5.1 Get

 

 

 
-

-
3.1.5.2 Compute

+

+
3.1.5.2 Compute

 

-

 
 
 

 
 

+
@@ -3012,8 +3012,8 @@ 
3.1.5.2 Compute

 
-

-
3.1.5.3 Test

+

+
3.1.5.3 Test

 

 

 
assert(qmckl_electron_provided(context));
@@ -3049,12 +3049,12 @@ 
3.1.5.3 Test

 

 

 
-

-
3.2 Electron-nucleus component

+

+
3.2 Electron-nucleus component

 

 

-

-
3.2.1 Asymptotic component for

+

+
3.2.1 Asymptotic component for

 

 

 Calculate the asymptotic component asymp_jasa to be subtracted from the final
@@ -3069,8 +3069,8 @@ 
3.2.1 Asymptotic compo
 

 

 
-

-
3.2.1.1 Get

+

+
3.2.1.1 Get

 

 

 
qmckl_exit_code
@@ -3082,7 +3082,7 @@ 
3.2.1.1 Get

 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -3103,10 +3103,10 @@ 
    3.2.1.1 Get
    
 

 

 
-

-
3.2.1.2 Compute

+

+
3.2.1.2 Compute

 

-

 
 
 

 
 

+
@@ -3230,8 +3230,8 @@ 
3.2.1.2 Compute

 
-

-
3.2.1.3 Test

+

+
3.2.1.3 Test

 

 

 double asympjasa[2];
@@ -3251,8 +3251,8 @@ 
3.2.1.3 Test

 

 

 
-

-
3.2.2 Electron-nucleus component

+

+
3.2.2 Electron-nucleus component

 

 

 Calculate the electron-electron jastrow component factor_en using the a_vector
@@ -3267,8 +3267,8 @@ 
3.2.2 Electron-nucleus
 

 
 
-

-
3.2.2.1 Get

+

+
3.2.2.1 Get

 

 

 
qmckl_exit_code
@@ -3280,7 +3280,7 @@ 
3.2.2.1 Get

 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -3301,10 +3301,10 @@ 
    3.2.2.1 Get
    
 

 

 
-

-
3.2.2.2 Compute

+

+
3.2.2.2 Compute

 

-

 
 
 

 
 

+
@@ -3529,8 +3529,8 @@ 
3.2.2.2 Compute

 
-

-
3.2.2.3 Test

+

+
3.2.2.3 Test

 

 

 
/* Check if Jastrow is properly initialized */
@@ -3549,8 +3549,8 @@ 
3.2.2.3 Test

 

 

 
-

-
3.2.3 Derivative

+

+
3.2.3 Derivative

 

 

 Calculate the electron-electron jastrow component factor_en_gl derivative
@@ -3563,8 +3563,8 @@ 
3.2.3 Derivative

 

 

 
-

-
3.2.3.1 Get

+

+
3.2.3.1 Get

 

 

 
qmckl_exit_code
@@ -3576,7 +3576,7 @@ 
3.2.3.1 Get

 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -3597,10 +3597,10 @@ 
    3.2.3.1 Get
    
 

 

 
-

-
3.2.3.2 Compute

+

+
3.2.3.2 Compute

 

-

 
 
 

 
 

+
@@ -3807,8 +3807,8 @@ 
3.2.3.2 Compute

 
-

-
3.2.3.3 Test

+

+
3.2.3.3 Test

 

 

 
/* Check if Jastrow is properly initialized */
@@ -3830,8 +3830,8 @@ 
3.2.3.3 Test

 

 

 
-

-
3.2.4 Electron-nucleus rescaled distances

+

+
3.2.4 Electron-nucleus rescaled distances

 

 

 en_distance_rescaled stores the matrix of the rescaled distances between
@@ -3849,8 +3849,8 @@ 
3.2.4 Electron-nucleus
 

 

 
-

-
3.2.4.1 Get

+

+
3.2.4.1 Get

 

 

 
qmckl_exit_code qmckl_get_electron_en_distance_rescaled(qmckl_context context, double* distance_rescaled);
@@ -3860,10 +3860,10 @@ 
3.2.4.1 Get

 

 
 
-

-
3.2.4.2 Compute

+

+
3.2.4.2 Compute

 

-

 
 
 

 
 

+
@@ -4020,8 +4020,8 @@ 
3.2.4.2 Compute

 
-

-
3.2.4.3 Test

+

+
3.2.4.3 Test

 

 

 
@@ -4056,8 +4056,8 @@ 
3.2.4.3 Test

 

 

 
-

-
3.2.5 Electron-electron rescaled distance gradients and Laplacian with respect to electron coordinates

+

+
3.2.5 Electron-electron rescaled distance gradients and Laplacian with respect to electron coordinates

 

 

 The rescaled distances, represented by \(C_{i\alpha} = (1 - e^{-\kappa_\alpha R_{i\alpha}})/\kappa\)
@@ -4069,8 +4069,8 @@ 
3.2.5 Electron-electro
 

 

 
-

-
3.2.5.1 Get

+

+
3.2.5.1 Get

 

 

 
qmckl_exit_code qmckl_get_electron_en_distance_rescaled_gl(qmckl_context context, double* distance_rescaled_gl);
@@ -4079,10 +4079,10 @@ 
3.2.5.1 Get

 

 

 
-

-
3.2.5.2 Compute

+

+
3.2.5.2 Compute

 

-

 
 
 

 
 

+
@@ -4236,8 +4236,8 @@ 
3.2.5.2 Compute

 
-

-
3.2.5.3 Test

+

+
3.2.5.3 Test

 

 

 
@@ -4279,12 +4279,12 @@ 
3.2.5.3 Test

 

 

 
-

-
3.3 Electron-electron-nucleus component

+

+
3.3 Electron-electron-nucleus component

 

 

-

-
3.3.1 Electron-electron rescaled distances in \(J_\text{eeN}\)

+

+
3.3.1 Electron-electron rescaled distances in \(J_\text{eeN}\)

 

 

 een_rescaled_e stores the table of the rescaled distances between all
@@ -4302,8 +4302,8 @@ 
3.3.1 Electron-electro
 

 

 
-

-
3.3.1.1 Get

+

+
3.3.1.1 Get

 

 

 
qmckl_exit_code
@@ -4315,10 +4315,10 @@ 
3.3.1.1 Get

 

 

 
-

-
3.3.1.2 Compute

+

+
3.3.1.2 Compute

 

-

 
 
 

 
 

+
@@ -4649,8 +4649,8 @@ 
3.3.1.2 Compute

 
-

-
3.3.1.3 Test

+

+
3.3.1.3 Test

 

 

 
assert(qmckl_electron_provided(context));
@@ -4672,8 +4672,8 @@ 
3.3.1.3 Test

 

 

 
-

-
3.3.2 Electron-electron rescaled distances derivatives in \(J_\text{eeN}\)

+

+
3.3.2 Electron-electron rescaled distances derivatives in \(J_\text{eeN}\)

 

 

 een_rescaled_e_gl stores the table of the derivatives of the
@@ -4689,8 +4689,8 @@ 
3.3.2 Electron-electro
 

 

 
-

-
3.3.2.1 Get

+

+
3.3.2.1 Get

 

 

 
qmckl_exit_code
@@ -4702,10 +4702,10 @@ 
3.3.2.1 Get

 

 

 
-

-
3.3.2.2 Compute

+

+
3.3.2.2 Compute

 

-

 
 
 

 
 

+
@@ -4888,8 +4888,8 @@ 
3.3.2.2 Compute

 
-

-
3.3.2.3 Test

+

+
3.3.2.3 Test

 

 

 
double een_rescaled_e_gl[walk_num][(cord_num + 1)][elec_num][4][elec_num];
@@ -4910,8 +4910,8 @@ 
3.3.2.3 Test

 

 

 
-

-
3.3.3 Electron-nucleus rescaled distances in \(J_\text{eeN}\)

+

+
3.3.3 Electron-nucleus rescaled distances in \(J_\text{eeN}\)

 

 

 een_rescaled_n stores the table of the rescaled distances between
@@ -4929,8 +4929,8 @@ 
3.3.3 Electron-nucleus
 

 

 
-

-
3.3.3.1 Get

+

+
3.3.3.1 Get

 

 

 
qmckl_exit_code
@@ -4942,10 +4942,10 @@ 
3.3.3.1 Get

 

 

 
-

-
3.3.3.2 Compute

+

+
3.3.3.2 Compute

 

-

 
 
 

 
 

+
@@ -5182,8 +5182,8 @@ 
3.3.3.2 Compute

 
-

-
3.3.3.3 Test

+

+
3.3.3.3 Test

 

 

 
assert(qmckl_electron_provided(context));
@@ -5205,8 +5205,8 @@ 
3.3.3.3 Test

 

 

 
-

-
3.3.4 Electron-nucleus rescaled distances derivatives in \(J_\text{eeN}\)

+

+
3.3.4 Electron-nucleus rescaled distances derivatives in \(J_\text{eeN}\)

 

 

 een_rescaled_n_gl stores the table of the derivatives of the
@@ -5227,8 +5227,8 @@ 
3.3.4 Electron-nucleus
 

 

 
-

-
3.3.4.1 Get

+

+
3.3.4.1 Get

 

 

 
qmckl_exit_code
@@ -5240,10 +5240,10 @@ 
3.3.4.1 Get

 

 

 
-

-
3.3.4.2 Compute

+

+
3.3.4.2 Compute

 

-

 
 
 

 
 

+
@@ -5459,8 +5459,8 @@ 
3.3.4.2 Compute

 
-

-
3.3.4.3 Test

+

+
3.3.4.3 Test

 

 

 
assert(qmckl_electron_provided(context));
@@ -5483,8 +5483,8 @@ 
3.3.4.3 Test

 

 

 
-

-
3.3.5 Temporary arrays for electron-electron-nucleus Jastrow \(f_{een}\)

+

+
3.3.5 Temporary arrays for electron-electron-nucleus Jastrow \(f_{een}\)

 

 

 Prepare c_vector_full and lkpm_combined_index tables required for the
@@ -5493,8 +5493,8 @@ 
3.3.5 Temporary arrays
 

 

 
-

-
3.3.5.1 Compute dimcvector

+

+
3.3.5.1 Compute dimcvector

 

 

 Computes the dimension of the vector of parameters.
@@ -5571,7 +5571,7 @@ 
3.3.5.1 Compute dim
 

 
 
 

 
 

 
-
+
@@ -5661,8 +5661,8 @@ 
3.3.5.1 Compute dim
 
 
-

-
3.3.5.2 Get

+

+
3.3.5.2 Get

 

 

 
qmckl_exit_code qmckl_get_jastrow_champ_tmp_c(qmckl_context context, double* const tmp_c);
@@ -5672,10 +5672,10 @@ 
3.3.5.2 Get

 

 

 
-

-
3.3.5.3 Compute cvectorfull

+

+
3.3.5.3 Compute cvectorfull

 

-

 
 
 


+
@@ -5856,10 +5856,10 @@ 
3.3.5.3 Compute c
 
 
 
-

-
3.3.5.4 Compute lkpmcombinedindex

+

+
3.3.5.4 Compute lkpmcombinedindex

 

-

 
 
 


+
@@ -6048,10 +6048,10 @@ 
3.3.5.4 Compute lkpm
 
 
-

-
3.3.5.5 Compute tmpc

+

+
3.3.5.5 Compute tmpc

 

-

 
 
 


+
@@ -6223,10 +6223,10 @@ 
3.3.5.5 Compute tmp
 
 
-

-
3.3.5.6 Compute dtmpc

+

+
3.3.5.6 Compute dtmpc

 

-

 
 
 


+
@@ -6386,8 +6386,8 @@ 
3.3.5.6 Compute dtmp
 
 
-

-
3.3.5.7 Test

+

+
3.3.5.7 Test

 

 

 
assert(qmckl_electron_provided(context));
@@ -6409,8 +6409,8 @@ 
3.3.5.7 Test

 

 

 
-

-
3.3.6 Electron-electron-nucleus Jastrow \(f_{een}\)

+

+
3.3.6 Electron-electron-nucleus Jastrow \(f_{een}\)

 

 

 Calculate the electron-electron-nuclear three-body jastrow component factor_een
@@ -6422,8 +6422,8 @@ 
3.3.6 Electron-electro
 

 

 
-

-
3.3.6.1 Get

+

+
3.3.6.1 Get

 

 

 
qmckl_exit_code
@@ -6435,7 +6435,7 @@ 
3.3.6.1 Get

 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -6456,10 +6456,10 @@ 
    3.3.6.1 Get
    
 

 

 
-

-
3.3.6.2 Compute naive

+

+
3.3.6.2 Compute naive

 

-

 
 
 


+
@@ -6646,10 +6646,10 @@ 
3.3.6.2 Compute naive<
 
 
 
-

-
3.3.6.3 Compute

+

+
3.3.6.3 Compute

 

-

 
 
 


+
@@ -6807,8 +6807,8 @@ 
3.3.6.3 Compute

 
 
 
-

-
3.3.6.4 Test

+

+
3.3.6.4 Test

 

 

 
/* Check if Jastrow is properly initialized */
@@ -6824,8 +6824,8 @@ 
3.3.6.4 Test

 

 

 
-

-
3.3.7 Electron-electron-nucleus Jastrow \(f_{een}\) derivative

+

+
3.3.7 Electron-electron-nucleus Jastrow \(f_{een}\) derivative

 

 

 Calculate the electron-electron-nuclear three-body jastrow component factor_een_gl
@@ -6837,8 +6837,8 @@ 
3.3.7 Electron-electro
 

 

 
-

-
3.3.7.1 Get

+

+
3.3.7.1 Get

 

 

 
qmckl_exit_code
@@ -6850,7 +6850,7 @@ 
3.3.7.1 Get

 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -6870,10 +6870,10 @@ 
    3.3.7.1 Get
    
 
    3. 
 

 

-

-
3.3.7.2 Compute Naive

+

+
3.3.7.2 Compute Naive

 

-

 
 
 


+
@@ -7067,10 +7067,10 @@ 
3.3.7.2 Compute Naive<
 
 
 
-

-
3.3.7.3 Compute

+

+
3.3.7.3 Compute

 

-

 
 
 


+
@@ -7326,8 +7326,8 @@ 
3.3.7.3 Compute

 
 
 
-

-
3.3.7.4 Test

+

+
3.3.7.4 Test

 

 

 
/* Check if Jastrow is properly initialized */
@@ -7354,20 +7354,20 @@ 
3.3.7.4 Test

 

 

 
-

-
3.4 Total Jastrow

+

+
3.4 Total Jastrow

 

 

-

-
3.4.1 Value

+

+
3.4.1 Value

 

 

 Value of the total Jastrow factor: \(\exp(J)\)
 

 

 
-

-
3.4.1.1 Get

+

+
3.4.1.1 Get

 

 

 
qmckl_exit_code
@@ -7379,7 +7379,7 @@ 
3.4.1.1 Get

 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -7400,10 +7400,10 @@ 
    3.4.1.1 Get
    
 

 

 
-

-
3.4.1.2 Compute

+

+
3.4.1.2 Compute

 

-

 
 
 


+
@@ -7565,8 +7565,8 @@ 
3.4.1.2 Compute

 
 
 
-

-
3.4.1.3 Test

+

+
3.4.1.3 Test

 

 

 
printf("Total Jastrow value\n");
@@ -7606,8 +7606,8 @@ 
3.4.1.3 Test

 

 

 
-

-
3.4.2 Derivatives

+

+
3.4.2 Derivatives

 

 

 Gradients and Laplacian of the total Jastrow factor:
@@ -7621,8 +7621,8 @@ 
3.4.2 Derivatives

 

 

 
-

-
3.4.2.1 Get

+

+
3.4.2.1 Get

 

 

 
qmckl_exit_code
@@ -7634,7 +7634,7 @@ 
3.4.2.1 Get

 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -7655,10 +7655,10 @@ 
    3.4.2.1 Get
    
 

 

 
-

-
3.4.2.2 Compute

+

+
3.4.2.2 Compute

 

-

 
 
 


+
@@ -7849,8 +7849,8 @@ 
3.4.2.2 Compute

 
 
 
-

-
3.4.2.3 Test

+

+
3.4.2.3 Test

 

 

 
printf("Total Jastrow derivatives\n");
@@ -7905,7 +7905,7 @@ 
3.4.2.3 Test

 

 

 
Author: TREX CoE

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate

 

 
diff --git a/qmckl_local_energy.html b/qmckl_local_energy.html
index ec5c23e3..831bda4e 100644
--- a/qmckl_local_energy.html
+++ b/qmckl_local_energy.html
@@ -3,7 +3,7 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
 
-
+
 
 
 Local Energy
@@ -346,44 +346,44 @@ 
Local Energy

 
Table of Contents

 

 

 

 
-

-
1 Context

+

+
1 Context

 

 

 The following arrays are stored in the context:
@@ -466,8 +466,8 @@ 
1 Context

 

 
 
 


 

 
-

-
1.1 Data structure

+

+
1.1 Data structure

 

 

 
typedef struct qmckl_local_energy_struct {
@@ -501,8 +501,8 @@ 
1.1 Data structure

 

 
-

-
1.2 Access functions

+

+
1.2 Access functions

 

 

 When all the data for the local energy have been provided, the following
@@ -517,12 +517,12 @@ 
1.2 Access functions
 

 
-

-
2 Computation

+

+
2 Computation

 

 

-

-
2.1 Kinetic energy

+

+
2.1 Kinetic energy

 

 

 Where the kinetic energy is given as:
@@ -546,8 +546,8 @@ 
2.1 Kinetic energy

 

 
-

-
2.1.1 Get

+

+
2.1.1 Get

 

 

 
qmckl_exit_code qmckl_get_kinetic_energy(qmckl_context context, double* const kinetic_energy);
@@ -556,14 +556,14 @@ 
2.1.1 Get

 

 

 
-

-
2.1.2 Provide

+

+
2.1.2 Provide

 

 
-

-
2.1.3 Compute kinetic enregy

+

+
2.1.3 Compute kinetic enregy

 

-
+
@@ -792,12 +792,12 @@ 
2.1.3 Compute kinetic
 
 
 
-

-
2.1.4 Test

+

+
2.1.4 Test

 

 

-

-
2.2 Potential energy

+

+
2.2 Potential energy

 

 

 The potential energy is the sum of all the following terms
@@ -833,8 +833,8 @@ 
2.2 Potential energy
 

 
-

-
2.2.1 Get

+

+
2.2.1 Get

 

 

 
qmckl_exit_code qmckl_get_potential_energy(qmckl_context context, double* const potential_energy);
@@ -843,14 +843,14 @@ 
2.2.1 Get

 

 

 
-

-
2.2.2 Provide

+

+
2.2.2 Provide

 

 
-

-
2.2.3 Compute potential enregy

+

+
2.2.3 Compute potential enregy

 

-

 
 
 


+
@@ -977,12 +977,12 @@ 
2.2.3 Compute potentia
 
 
 
-

-
2.2.4 Test

+

+
2.2.4 Test

 

 

-

-
2.3 Local energy

+

+
2.3 Local energy

 

 

 The local energy is the sum of kinetic and potential energies.
@@ -996,8 +996,8 @@ 
2.3 Local energy

 

 
 
-

-
2.3.1 Get

+

+
2.3.1 Get

 

 

 
qmckl_exit_code qmckl_get_local_energy(qmckl_context context, double* const local_energy, const int64_t size_max);
@@ -1006,14 +1006,14 @@ 
2.3.1 Get

 

 

 
-

-
2.3.2 Provide

+

+
2.3.2 Provide

 

 
-

-
2.3.3 Compute local enregy

+

+
2.3.3 Compute local enregy

 

-

 
 
 


+
@@ -1109,12 +1109,12 @@ 
2.3.3 Compute local en
 
 
 
-

-
2.3.4 Test

+

+
2.3.4 Test

 

 

-

-
2.4 Drift vector

+

+
2.4 Drift vector

 

 

 The drift vector is calculated as the ration of the gradient
@@ -1128,8 +1128,8 @@ 
2.4 Drift vector

 

 

 
-

-
2.4.1 Get

+

+
2.4.1 Get

 

 

 
qmckl_exit_code qmckl_get_drift_vector(qmckl_context context, double* const drift_vector);
@@ -1138,14 +1138,14 @@ 
2.4.1 Get

 

 

 
-

-
2.4.2 Provide

+

+
2.4.2 Provide

 

 
-

-
2.4.3 Compute drift vector

+

+
2.4.3 Compute drift vector

 

-

 
 
 


+
@@ -1366,15 +1366,15 @@ 
2.4.3 Compute drift ve
 
 
 
-

-
2.4.4 Test

+

+
2.4.4 Test

 

 

 
 
 

 
Author: TREX CoE

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate

 

 
diff --git a/qmckl_memory.html b/qmckl_memory.html
index db3eb5fe..7236e997 100644
--- a/qmckl_memory.html
+++ b/qmckl_memory.html
@@ -3,7 +3,7 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
 
-
+
 
 
 Memory management
@@ -324,16 +324,16 @@ 
Memory management
Table of Contents

 
 

 
-

-
1 Memory data structure for the context

+

+
1 Memory data structure for the context

 

 

 Every time a new block of memory is allocated, the information
@@ -375,8 +375,8 @@ 
1 Memory data structur
 

 

 
-

-
2 Passing info to allocation routines

+

+
2 Passing info to allocation routines

 

 

 Passing information to the allocation routine should be done by
@@ -385,8 +385,8 @@ 
2 Passing info to allo
 

 

 
-

-
3 Allocation/deallocation functions

+

+
3 Allocation/deallocation functions

 

 

 Memory allocation inside the library should be done with
@@ -645,8 +645,8 @@ 
3 Allocation/deallocat
 

 

 

-

-
4 Get the size of a memory block

+

+
4 Get the size of a memory block

 

 

 All the blocks allocated with qmckl_malloc keep track of how many
@@ -741,7 +741,7 @@ 
4 Get the size of a me
 

 

 
Author: TREX CoE

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate

 

 
diff --git a/qmckl_mo.html b/qmckl_mo.html
index 6c16d604..580a15fe 100644
--- a/qmckl_mo.html
+++ b/qmckl_mo.html
@@ -3,7 +3,7 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
 
-
+
 
 
 Molecular Orbitals
@@ -346,72 +346,72 @@ 
Molecular Orbitals

 
Table of Contents

 

 
 

 

 
-

-
1 Context

+

+
1 Context

 

 

 The following arrays are stored in the context:
@@ -490,8 +490,8 @@ 
1 Context

 

 
 
 

 
 
 

 

 
-

-
1.1 Data structure

+

+
1.1 Data structure

 

 

 
typedef struct qmckl_mo_basis_struct {
@@ -548,8 +548,8 @@ 
1.1 Data structure

 

 
-

-
1.2 Initialization functions

+

+
1.2 Initialization functions

 

 

 To set the basis set, all the following functions need to be
@@ -570,8 +570,8 @@ 
1.2 Initialization fun
 

 

 
-

-
1.3 Cusp adjsutment functions

+

+
1.3 Cusp adjsutment functions

 

 

 To activate the cusp adjustment, the user must enter the radius of
@@ -586,8 +586,8 @@ 
1.3 Cusp adjsutment fu
 

 

 
-

-
1.4 Access functions

+

+
1.4 Access functions

 

 

 When all the data for the AOs have been provided, the following
@@ -600,13 +600,13 @@ 
1.4 Access functions
 

 
-

-
1.4.1 Fortran interfaces

+

+
1.4.1 Fortran interfaces

 

 

 
-

-
1.5 Update

+

+
1.5 Update

 

 

 It may be desirable to remove certain molecular orbitals (MOs) that
@@ -633,25 +633,25 @@ 
1.5 Update

 

 

 
-

-
1.5.1 Fortran interface

+

+
1.5.1 Fortran interface

 

 

 

 
-

-
2 Computation

+

+
2 Computation

 

 

-

-
2.1 Parameters of the cusp-correction functions

+

+
2.1 Parameters of the cusp-correction functions

 

-

-
2.2 Computation of MOs: values only

+

+
2.2 Computation of MOs: values only

 

 

-

-
2.2.1 Get

+

+
2.2.1 Get

 

 

 
qmckl_exit_code
@@ -675,8 +675,8 @@ 
2.2.1 Get

 

 

 
-

-
2.2.2 Provide

+

+
2.2.2 Provide

 

 

 
qmckl_exit_code qmckl_provide_mo_basis_mo_value(qmckl_context context);
@@ -761,10 +761,10 @@ 
2.2.2 Provide

 

 

 
-

-
2.2.3 Compute

+

+
2.2.3 Compute

 

-
+
@@ -919,8 +919,8 @@ 
2.2.3 Compute

 
-

-
2.2.4 HPC version

+

+
2.2.4 HPC version

 

 

 
#ifdef HAVE_HPC
@@ -947,8 +947,8 @@ 
2.2.4 HPC version

 

 
 
-

-
2.2.4.1 Single-precision

+

+
2.2.4.1 Single-precision

 

 

 
#ifdef HAVE_HPC
@@ -1063,8 +1063,8 @@ 
2.2.4.1 Single-precisi
 

 

 
-

-
2.2.4.2 Double-precision

+

+
2.2.4.2 Double-precision

 

 

 
#ifdef HAVE_HPC
@@ -1173,12 +1173,12 @@ 
2.2.4.2 Double-precisi
 

 

 
-

-
2.3 Computation of MOs: values, gradient, Laplacian

+

+
2.3 Computation of MOs: values, gradient, Laplacian

 

 

-

-
2.3.1 Get

+

+
2.3.1 Get

 

 

 
qmckl_exit_code
@@ -1202,8 +1202,8 @@ 
2.3.1 Get

 

 

 
-

-
2.3.2 Provide

+

+
2.3.2 Provide

 

 

 
qmckl_exit_code qmckl_provide_mo_basis_mo_vgl(qmckl_context context);
@@ -1287,10 +1287,10 @@ 
2.3.2 Provide

 

 

 
-

-
2.3.3 Compute

+

+
2.3.3 Compute

 

-

 
 
 

 
 

+
@@ -1464,14 +1464,14 @@ 
2.3.3 Compute

 
-

-
2.4 Computation of cusp-corrected MOs: values only

+

+
2.4 Computation of cusp-corrected MOs: values only

 

 

-

-
2.4.1 Compute

+

+
2.4.1 Compute

 

-

 
 
 

 
 

+
@@ -1710,8 +1710,8 @@ 
2.4.1 Compute

 
-

-
2.4.2 HPC version

+

+
2.4.2 HPC version

 

 

 
#ifdef HAVE_HPC
@@ -1851,14 +1851,14 @@ 
2.4.2 HPC version

 

 

 
-

-
2.5 Computation of cusp-corrected MOs: values, gradient, Laplacian

+

+
2.5 Computation of cusp-corrected MOs: values, gradient, Laplacian

 

 

-

-
2.5.1 Compute

+

+
2.5.1 Compute

 

-

 
 
 

 
 

+
@@ -2154,8 +2154,8 @@ 
2.5.1 Compute

 
-

-
2.5.2 HPC version

+

+
2.5.2 HPC version

 

 

 
#ifdef HAVE_HPC
@@ -2356,8 +2356,8 @@ 
2.5.2 HPC version

 

 

 
-

-
2.6 Rescaling of MO coefficients

+

+
2.6 Rescaling of MO coefficients

 

 

 When evaluating Slater determinants, the value of the determinants
@@ -2374,19 +2374,19 @@ 
2.6 Rescaling of MO co
 

 

 
-

-
2.6.1 Fortran interface

+

+
2.6.1 Fortran interface

 

 

 
-

-
2.7 Test

+

+
2.7 Test

 

 

 

 

 
Author: TREX CoE

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate

 

 
diff --git a/qmckl_nucleus.html b/qmckl_nucleus.html
index 9e5b705b..d022d6b6 100644
--- a/qmckl_nucleus.html
+++ b/qmckl_nucleus.html
@@ -3,7 +3,7 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
 
-
+
 
 
 Nucleus
@@ -346,28 +346,28 @@ 
Nucleus

 
Table of Contents

 

 

 

 
-

-
1 Context

+

+
1 Context

 

 

 The following data stored in the context:
@@ -474,8 +474,8 @@ 
1 Context

 

 
 
 

 
 

 

 
-

-
1.1 Data structure

+

+
1.1 Data structure

 

 

 
typedef struct qmckl_nucleus_struct {
@@ -529,8 +529,8 @@ 
1.1 Data structure

 

 
-

-
1.2 Access functions

+

+
1.2 Access functions

 

 

 When all the data relative to nuclei have been set, the following
@@ -544,8 +544,8 @@ 
1.2 Access functions
 

 
-

-
1.3 Initialization functions

+

+
1.3 Initialization functions

 

 

 To set the data relative to the nuclei in the context, the
@@ -591,8 +591,8 @@ 
1.3 Initialization fun
 

 

 
-

-
1.4 Test

+

+
1.4 Test

 

 

 
const double*   nucl_charge   = chbrclf_charge;
@@ -661,8 +661,8 @@ 
1.4 Test

 

 

 
-

-
2 Computation

+

+
2 Computation

 

 

 The computed data is stored in the context so that it can be reused
@@ -675,12 +675,12 @@ 
2 Computation

 

 

 
-

-
2.1 Nucleus-nucleus distances

+

+
2.1 Nucleus-nucleus distances

 

 

-

-
2.1.1 Get

+

+
2.1.1 Get

 

 

 
qmckl_exit_code
@@ -692,10 +692,10 @@ 
2.1.1 Get

 

 

 
-

-
2.1.2 Compute

+

+
2.1.2 Compute

 

-
+
@@ -773,8 +773,8 @@ 
2.1.2 Compute

 
-

-
2.1.3 Test

+

+
2.1.3 Test

 

 

 
/* Reference input data */
@@ -793,8 +793,8 @@ 
2.1.3 Test

 

 

 
-

-
2.2 Nuclear repulsion energy

+

+
2.2 Nuclear repulsion energy

 

 

 \[
@@ -803,8 +803,8 @@ 
2.2 Nuclear repulsion
 

 

 
-

-
2.2.1 Get

+

+
2.2.1 Get

 

 

 
qmckl_exit_code qmckl_get_nucleus_repulsion(qmckl_context context, double* const energy);
@@ -813,10 +813,10 @@ 
2.2.1 Get

 

 

 
-

-
2.2.2 Compute

+

+
2.2.2 Compute

 

-

 
 
 

 
 

+
@@ -906,8 +906,8 @@ 
2.2.2 Compute

 
-

-
2.2.3 Test

+

+
2.2.3 Test

 

 

 
/* Reference input data */
@@ -927,7 +927,7 @@ 
2.2.3 Test

 

 

 
Author: TREX CoE

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate

 

 
diff --git a/qmckl_numprec.html b/qmckl_numprec.html
index 5b6d3d83..c26046e4 100644
--- a/qmckl_numprec.html
+++ b/qmckl_numprec.html
@@ -3,7 +3,7 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
 
-
+
 
 
 ‎
@@ -345,18 +345,18 @@
 
Table of Contents

 

 
@@ -366,8 +366,8 @@ 
Table of Contents

 3+TITLE: Numerical precision
 

 
-

-
1 Control of the numerical precision

+

+
1 Control of the numerical precision

 

 

 Controlling numerical precision enables optimizations. Here, the
@@ -378,7 +378,7 @@ 
1 Control of the numer
 sign bit) and range refers to the number of exponent bits.
 

 
-

 
 
 

 
 

+
@@ -422,8 +422,8 @@ 
1 Control of the numer
 
 
 
-

-
2 Precision

+

+
2 Precision

 

 

 qmckl_context_set_numprec_precision modifies the parameter for the
@@ -510,8 +510,8 @@ 
2 Precision

 

 

 
-

-
3 Range

+

+
3 Range

 

 

 qmckl_set_numprec_range modifies the parameter for the numerical
@@ -586,12 +586,12 @@ 
3 Range

 

 

 

-

-
4 Helper functions

+

+
4 Helper functions

 

 

-

-
4.1 Epsilon

+

+
4.1 Epsilon

 

 

 qmckl_get_numprec_epsilon returns \(\epsilon = 2^{1-n}\) where n is the precision.
@@ -610,8 +610,8 @@ 
4.1 Epsilon

 

 

 

-

-
4.2 Testing the number of unchanged bits

+

+
4.2 Testing the number of unchanged bits

 

 

 To test that a given approximation keeps a given number of bits
@@ -681,12 +681,12 @@ 
4.2 Testing the number
 

 

 
-

-
5 Approximate functions

+

+
5 Approximate functions

 

 

-

-
5.1 Exponential

+

+
5.1 Exponential

 

 

 Fast exponential function, adapted from Johan Rade's implementation
@@ -741,7 +741,7 @@ 
5.1 Exponential

 

 

 
Author: TREX CoE

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate

 

 
diff --git a/qmckl_point.html b/qmckl_point.html
index d7488345..c92127bc 100644
--- a/qmckl_point.html
+++ b/qmckl_point.html
@@ -3,7 +3,7 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
 
-
+
 
 
 Point
@@ -346,25 +346,25 @@ 
Point

 
Table of Contents

 

 
 

 

 
-

-
1 Context

+

+
1 Context

 

 

 The following data stored in the context:
@@ -414,8 +414,8 @@ 
1 Context

 

 

 
-

-
1.1 Data structure

+

+
1.1 Data structure

 

 

 
typedef struct qmckl_point_struct {
@@ -451,8 +451,8 @@ 
1.1 Data structure

 

 
-

-
1.2 Access functions

+

+
1.2 Access functions

 

 

 Access functions return QMCKL_SUCCESS when the data has been
@@ -463,8 +463,8 @@ 
1.2 Access functions
 

 
-

-
1.2.1 Number of points

+

+
1.2.1 Number of points

 

 

 Returns the number of points stored in the context.
@@ -486,8 +486,8 @@ 
1.2.1 Number of points
 

 

 
-

-
1.2.2 Point coordinates

+

+
1.2.2 Point coordinates

 

 

 Returns the point coordinates as sequences of (x,y,z).
@@ -515,8 +515,8 @@ 
1.2.2 Point coordinate
 

 
 
-

-
1.3 Initialization functions

+

+
1.3 Initialization functions

 

 

 When the data is set in the context, if the arrays are large
@@ -655,8 +655,8 @@ 
1.3 Initialization fun
 

 
 
-

-
1.4 Test

+

+
1.4 Test

 

 

 
/* Reference input data */
@@ -715,7 +715,7 @@ 
1.4 Test

 

 

 
Author: TREX CoE

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate

 

 
diff --git a/qmckl_sherman_morrison_woodbury.html b/qmckl_sherman_morrison_woodbury.html
index 56de01a3..b4da9488 100644
--- a/qmckl_sherman_morrison_woodbury.html
+++ b/qmckl_sherman_morrison_woodbury.html
@@ -3,7 +3,7 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
 
-
+
 
 
 Sherman-Morrison-Woodbury
@@ -346,118 +346,118 @@ 
Sherman-Morrison-Woodbury

 
Table of Contents

 

 
 

 

 
-

-
1 Headers

+

+
1 Headers

 

 

 
#include "qmckl.h"
@@ -479,17 +479,17 @@ 
1 Headers

 

 

 

-

-
2 Naïve Sherman-Morrison

+

+
2 Naïve Sherman-Morrison

 

 

-

-
2.1 qmckl_sm_naive

+

+
2.1 qmckl_sm_naive

 

 

 
-

-
2.1.1 Introduction

+

+
2.1.1 Introduction

 

 

 This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
@@ -539,10 +539,10 @@ 
2.1.1 Introduction

 

 
-

-
2.1.2 API

+

+
2.1.2 API

 

-

 
 
 


+
@@ -630,8 +630,8 @@ 
2.1.2 API

 
-

-
2.1.3 Requirements

+

+
2.1.3 Requirements

 

 
    
 
  • context is not QMCKL_NULL_CONTEXT
    • 
@@ -647,8 +647,8 @@ 
    2.1.3 Requirements
    
 

 
-

-
2.1.4 Pedagogical kernel source (in Fortran)

+

+
2.1.4 Pedagogical kernel source (in Fortran)

 

 

 The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
@@ -742,8 +742,8 @@ 
2.1.4 Pedagogical kern
 

 

 
-

-
2.1.4.1 C interface (not directly exposed)

+

+
2.1.4.1 C interface (not directly exposed)

 

 

 The following Fortran function qmckl_sm_naive_doc makes sure
@@ -755,8 +755,8 @@ 
2.1.4.1 C interface (n
 

 

 
-

-
2.1.5 C headers (exposed in qmckl.h)

+

+
2.1.5 C headers (exposed in qmckl.h)

 

 

 
qmckl_exit_code qmckl_sm_naive (
@@ -802,8 +802,8 @@ 
2.1.5 C headers (expos
 

 

 
-

-
2.1.6 C sources

+

+
2.1.6 C sources

 

 

 Common includes and macros used by all the Sherman-Morrison-Woodbury kernels.
@@ -905,7 +905,7 @@ 
2.1.6 C sources

 qmckl_exit_code qmckl_sm_naive_{Dim} is a C function-template that is used to genereate instances of C fucntions based on the range given above. The advantage of this method is that for each of these instances all the dimensions and loop-bounds are known at compile time, allowing the compiler to optimize more aggressively.
 

 

-
static inline qmckl_exit_code qmckl_sm_naive_{Dim}(
+
static inline qmckl_exit_code qmckl_sm_naive_{Dim}(
     const qmckl_context context,
     const uint64_t N_updates,
     const double* __restrict Updates,
@@ -981,7 +981,7 @@ 
2.1.6 C sources

 This is the kernel generator written in Python. It uses the kernel generator range and templates defined above to generate the C kernel instances.
 

 

-
text="""
+
text="""
 static inline qmckl_exit_code qmckl_sm_naive_{Dim}(
     const qmckl_context context,
     const uint64_t N_updates,
@@ -1065,7 +1065,7 @@ 
2.1.6 C sources

 Python script that generated C switch cases that call individual kernel instances.
 

 

-
text="""
+
text="""
 case {Dim}:  
   return qmckl_sm_naive_{Dim}(context,
     N_updates,
@@ -2705,14 +2705,14 @@ 
2.1.6 C sources

 

 

 
-

-
2.1.7 Fortran interfaces (exposed in qmcklf.F90)

+

+
2.1.7 Fortran interfaces (exposed in qmcklf.F90)

 

 

 

 
-

-
2.1.8 Performance

+

+
2.1.8 Performance

 

 

 This function performs best when there is only 1 rank-1 update in the update cycle. It is 
@@ -2721,8 +2721,8 @@ 
2.1.8 Performance

 

 

 

-

-
2.1.9 Tests

+

+
2.1.9 Tests

 

 

 The tests for the kernels are executed on datasets that are extracted from a run of 
@@ -2790,17 +2790,17 @@ 
2.1.9 Tests

 

 
 
-

-
3 Sherman-Morrison with Slagel Splitting (core)

+

+
3 Sherman-Morrison with Slagel Splitting (core)

 

 

-

-
3.1 qmckl_sm_splitting_core

+

+
3.1 qmckl_sm_splitting_core

 

 

 
-

-
3.1.1 Introduction

+

+
3.1.1 Introduction

 

 

 qmckl_sm_splitting_core is the inner core part of 'Sherman-Morrison with update splitting' in the next section.
@@ -2828,10 +2828,10 @@ 
3.1.1 Introduction

 

 
-

-
3.1.2 API

+

+
3.1.2 API

 

-

 
 
 

 
 

+
@@ -2940,8 +2940,8 @@ 
3.1.2 API

 
-

-
3.1.3 Requirements

+

+
3.1.3 Requirements

 

 
    
 
  • LDS >= 2
    • 
@@ -2958,8 +2958,8 @@ 
    3.1.3 Requirements
    
 

 
-

-
3.1.4 Pedagogical kernel source (in Fortran)

+

+
3.1.4 Pedagogical kernel source (in Fortran)

 

 

 The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
@@ -3075,8 +3075,8 @@ 
3.1.4 Pedagogical kern
 

 

 
-

-
3.1.4.1 C interface to the pedagogical kernel (not directly exposed)

+

+
3.1.4.1 C interface to the pedagogical kernel (not directly exposed)

 

 

 The function qmckl_sm_splitting_core_doc makes sure that
@@ -3089,8 +3089,8 @@ 
3.1.4.1 C interface to
 

 

 
-

-
3.1.5 C headers (exposed in qmckl.h)

+

+
3.1.5 C headers (exposed in qmckl.h)

 

 

 
qmckl_exit_code qmckl_sm_splitting_core (
@@ -3145,8 +3145,8 @@ 
3.1.5 C headers (expos
 

 

 
-

-
3.1.6 C sources

+

+
3.1.6 C sources

 

 

 
qmckl_exit_code qmckl_sm_splitting_core_hpc(
@@ -3235,7 +3235,7 @@ 
3.1.6 C sources

 

 
 

-
static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(
+
static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(
     const qmckl_context context,
     uint64_t N_updates,
     const double* __restrict Updates,
@@ -3319,7 +3319,7 @@ 
3.1.6 C sources

 

 
 

-
text="""
+
text="""
 static inline qmckl_exit_code qmckl_sm_splitting_core_{Dim}(
     const qmckl_context context,
     uint64_t N_updates,
@@ -3411,7 +3411,7 @@ 
3.1.6 C sources

 

 
 

-
text="""
+
text="""
 case {Dim}: {
   return qmckl_sm_splitting_core_{Dim}(
       context,
@@ -5379,14 +5379,14 @@ 
3.1.6 C sources

 

 

 
-

-
3.1.7 Fortran interfaces (exposed in qmcklf.F90)

+

+
3.1.7 Fortran interfaces (exposed in qmcklf.F90)

 

 

 

 
-

-
3.1.8 Performance

+

+
3.1.8 Performance

 

 

 This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
@@ -5398,17 +5398,17 @@ 
3.1.8 Performance

 

 
 
-

-
4 Woodbury 2x2

+

+
4 Woodbury 2x2

 

 

-

-
4.1 qmckl_woodbury_2x2

+

+
4.1 qmckl_woodbury_2x2

 

 

 
-

-
4.1.1 Introduction

+

+
4.1.1 Introduction

 

 

 The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
@@ -5432,10 +5432,10 @@ 
4.1.1 Introduction

 

 
-

-
4.1.2 API

+

+
4.1.2 API

 

-

 
 
 

 
 

+
@@ -5516,8 +5516,8 @@ 
4.1.2 API

 
-

-
4.1.3 Requirements

+

+
4.1.3 Requirements

 

 
    
 
  • context is not qmckl_null_context
    • 
@@ -5531,8 +5531,8 @@ 
    4.1.3 Requirements
    
 

 
-

-
4.1.4 Pedagogical kernel source (in Fortran)

+

+
4.1.4 Pedagogical kernel source (in Fortran)

 

 

 The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
@@ -5668,8 +5668,8 @@ 
4.1.4 Pedagogical kern
 

 

 
-

-
4.1.4.1 C interface (not directly exposed)

+

+
4.1.4.1 C interface (not directly exposed)

 

 

 The function qmckl_sm_splitting_core_doc makes sure that
@@ -5682,8 +5682,8 @@ 
4.1.4.1 C interface (n
 

 

 
-

-
4.1.5 C headers (exposed in qmckl.h)

+

+
4.1.5 C headers (exposed in qmckl.h)

 

 

 
qmckl_exit_code qmckl_woodbury_2x2 (
@@ -5726,8 +5726,8 @@ 
4.1.5 C headers (expos
 

 

 
-

-
4.1.6 C sources

+

+
4.1.6 C sources

 

 

 
qmckl_exit_code qmckl_woodbury_2x2_hpc(const qmckl_context context,
@@ -5817,7 +5817,7 @@ 
4.1.6 C sources

 

 
 

-
static inline qmckl_exit_code qmckl_woodbury_2x2_{Dim}(
+
static inline qmckl_exit_code qmckl_woodbury_2x2_{Dim}(
     const qmckl_context context,
     const double* __restrict Updates,
     const uint64_t* __restrict Updates_index,
@@ -7767,14 +7767,14 @@ 
4.1.6 C sources

 

 

 
-

-
4.1.7 Fortran interfaces (exposed in qmcklf.F90)

+

+
4.1.7 Fortran interfaces (exposed in qmcklf.F90)

 

 

 

 
-

-
4.1.8 Performance

+

+
4.1.8 Performance

 

 

 This function is most efficient when used in cases where there are only 2 rank-1 updates and
@@ -7783,8 +7783,8 @@ 
4.1.8 Performance

 

 

 
-

-
4.1.9 Tests

+

+
4.1.9 Tests

 

 

 
assert(Updates2 != NULL);
@@ -7821,17 +7821,17 @@ 
4.1.9 Tests

 

 
 
-

-
5 Woodbury 3x3

+

+
5 Woodbury 3x3

 

 

-

-
5.1 qmckl_woodbury_3x3

+

+
5.1 qmckl_woodbury_3x3

 

 

 
-

-
5.1.1 Introduction

+

+
5.1.1 Introduction

 

 

 The Woodbury 3x3 kernel. It is used to apply two rank-1 updates at once. The formula used in
@@ -7855,10 +7855,10 @@ 
5.1.1 Introduction

 

 
-

-
5.1.2 API

+

+
5.1.2 API

 

-

 
 
 

 
 

+
@@ -7939,8 +7939,8 @@ 
5.1.2 API

 
-

-
5.1.3 Requirements

+

+
5.1.3 Requirements

 

 
    
 
  • context is not qmckl_null_context
    • 
@@ -7954,8 +7954,8 @@ 
    5.1.3 Requirements
    
 

 
-

-
5.1.4 Pedagogical kernel source (in Fortran)

+

+
5.1.4 Pedagogical kernel source (in Fortran)

 

 

 The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
@@ -8100,8 +8100,8 @@ 
5.1.4 Pedagogical kern
 

 

 
-

-
5.1.4.1 C interface (not directly exposed)

+

+
5.1.4.1 C interface (not directly exposed)

 

 

 The function qmckl_sm_splitting_core_doc makes sure that
@@ -8114,8 +8114,8 @@ 
5.1.4.1 C interface (n
 

 

 
-

-
5.1.5 C headers (exposed in qmckl.h)

+

+
5.1.5 C headers (exposed in qmckl.h)

 

 

 
qmckl_exit_code qmckl_woodbury_3x3 (
@@ -8158,8 +8158,8 @@ 
5.1.5 C headers (expos
 

 

 
-

-
5.1.6 C sources

+

+
5.1.6 C sources

 

 

 
qmckl_exit_code qmckl_woodbury_3x3_hpc(const qmckl_context context,
@@ -8269,7 +8269,7 @@ 
5.1.6 C sources

 

 
 

-
static inline qmckl_exit_code qmckl_woodbury_3x3_{Dim}(
+
static inline qmckl_exit_code qmckl_woodbury_3x3_{Dim}(
     const qmckl_context context,
     const double* __restrict Updates,
     const uint64_t* __restrict Updates_index,
@@ -10639,14 +10639,14 @@ 
5.1.6 C sources

 

 

 
-

-
5.1.7 Fortran interfaces (exposed in qmcklf.F90)

+

+
5.1.7 Fortran interfaces (exposed in qmcklf.F90)

 

 

 

 
-

-
5.1.8 Performance

+

+
5.1.8 Performance

 

 

 This function is most efficient when used in cases where there are only 3 rank-1 updates and
@@ -10655,8 +10655,8 @@ 
5.1.8 Performance

 

 

 
-

-
5.1.9 Tests

+

+
5.1.9 Tests

 

 

 
assert(Updates3 != NULL);
@@ -10693,17 +10693,17 @@ 
5.1.9 Tests

 

 
 
-

-
6 Sherman-Morrison with Slagel Splitting

+

+
6 Sherman-Morrison with Slagel Splitting

 

 

-

-
6.1 qmckl_sm_splitting

+

+
6.1 qmckl_sm_splitting

 

 

 
-

-
6.1.1 Introduction

+

+
6.1.1 Introduction

 

 

 This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
@@ -10727,10 +10727,10 @@ 
6.1.1 Introduction

 

 
-

-
6.1.2 API

+

+
6.1.2 API

 

-

 
 
 

 
 

+
@@ -10818,8 +10818,8 @@ 
6.1.2 API

 
-

-
6.1.3 Requirements

+

+
6.1.3 Requirements

 

 
    
 
  • context is not QMCKL_NULL_CONTEXT
    • 
@@ -10834,8 +10834,8 @@ 
    6.1.3 Requirements
    
 

 
-

-
6.1.4 Pedagogical kernel source (in Fortran)

+

+
6.1.4 Pedagogical kernel source (in Fortran)

 

 

 The following source code written in Fortran is inteded to illustrate how the kernel works. Even though the kernel is
@@ -10914,8 +10914,8 @@ 
6.1.4 Pedagogical kern
 

 

 
-

-
6.1.4.1 C interface to the pedagogical kernel (not directly exposed)

+

+
6.1.4.1 C interface to the pedagogical kernel (not directly exposed)

 

 

 The following Fortran function qmckl_sm_splitting_core_doc makes sure
@@ -10928,8 +10928,8 @@ 
6.1.4.1 C interface to
 

 

 
-

-
6.1.5 C headers (exposed in qmckl.h)

+

+
6.1.5 C headers (exposed in qmckl.h)

 

 

 
qmckl_exit_code qmckl_sm_splitting (
@@ -10975,11 +10975,11 @@ 
6.1.5 C headers (expos
 

 

 
-

-
6.1.6 C source

+

+
6.1.6 C source

 

 

-
text="""
+
text="""
 case {Dim}: {
   rc = qmckl_sm_splitting_core_{Dim}(
       context,
@@ -11382,14 +11382,14 @@ 
6.1.6 C source

 

 

 
-

-
6.1.7 Fortran interfaces (exposed in qmcklf.F90)

+

+
6.1.7 Fortran interfaces (exposed in qmcklf.F90)

 

 

 

 
-

-
6.1.8 Performance…

+

+
6.1.8 Performance…

 

 

 This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
@@ -11397,8 +11397,8 @@ 
6.1.8 Performance 
 

 

 
-

-
6.1.9 Test

+

+
6.1.9 Test

 

 

 
assert(Updates3 != NULL);
@@ -11436,8 +11436,8 @@ 
6.1.9 Test

 
 
 
-

-
7 End of files

+

+
7 End of files

 

 

 
assert (qmckl_context_destroy(context) == QMCKL_SUCCESS);
@@ -11451,7 +11451,7 @@ 
7 End of files

 

 

 
Author: TREX CoE

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate

 

 
diff --git a/qmckl_tests.html b/qmckl_tests.html
index 3d22a89e..1672fdd1 100644
--- a/qmckl_tests.html
+++ b/qmckl_tests.html
@@ -3,7 +3,7 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
 
-
+
 
 
 Data for Tests
@@ -246,27 +246,27 @@ 
Data for Tests

 
Table of Contents

 

 
 

 

 
-

-
1 CHBrClF

+

+
1 CHBrClF

 

 

 This test is the all-electron Hartree-Fock wave function of CHClBr,
@@ -350,8 +350,8 @@ 
1 CHBrClF

 

 
 
-

-
1.1 XYZ coordinates

+

+
1.1 XYZ coordinates

 

 
   5
@@ -381,8 +381,8 @@ 
1.1 XYZ coordinates
 

 
-

-
1.2 Atomic basis set

+

+
1.2 Atomic basis set

 

 
 HYDROGEN
@@ -1301,8 +1301,8 @@ 
1.2 Atomic basis set
 

 
-

-
1.3 Molecular orbitals

+

+
1.3 Molecular orbitals

 

 

 
#define chbrclf_mo_num ((int64_t) 224)
@@ -60226,8 +60226,8 @@ 
1.3 Molecular orbitals
 

 

 
-

-
1.4 Electron coordinates

+

+
1.4 Electron coordinates

 

 

 Electron coordinates are stored in atomic units in normal format.
@@ -60386,8 +60386,8 @@ 
1.4 Electron coordinat
 

 

 
-

-
2 N2

+

+
2 N2

 

 

 This test is mainly for the Jastrow factor and was supplied by
@@ -60428,8 +60428,8 @@ 
2 N2

 

 
 
 

 
 

 

 
-

-
2.1 XYZ coordinates

+

+
2.1 XYZ coordinates

 

 
   2
@@ -60456,8 +60456,8 @@ 
2.1 XYZ coordinates
 

 
-

-
2.2 Electron coordinates

+

+
2.2 Electron coordinates

 

 

 Electron coordinates are stored in atomic units in normal format.
@@ -60486,8 +60486,8 @@ 
2.2 Electron coordinat
 

 

 
-

-
2.3 Jastrow related data

+

+
2.3 Jastrow related data

 

 

 This test is mainly for the Jastrow factor and was supplied by
@@ -60586,7 +60586,7 @@ 
2.3 Jastrow related da
 

 

 

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate

 

 
diff --git a/qmckl_trexio.html b/qmckl_trexio.html
index 1937a506..554a400d 100644
--- a/qmckl_trexio.html
+++ b/qmckl_trexio.html
@@ -3,7 +3,7 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
 
-
+
 
 
 TREXIO I/O library
@@ -324,53 +324,53 @@ 
TREXIO I/O library

 
Table of Contents

 

 

 

 
-

-
1 Local functions

+

+
1 Local functions

 

 

 Functions defined in this section are all local: they should not be
@@ -403,8 +403,8 @@ 
1 Local functions

 
 

 
-

-
1.1 Open file

+

+
1.1 Open file

 

 

 We first define a helper function to open a file by first trying to
@@ -442,8 +442,8 @@ 
1.1 Open file

 

 

 
-

-
1.2 Electron

+

+
1.2 Electron

 

 

 In this section we read all the data into the electron data structure.
@@ -494,8 +494,8 @@ 
1.2 Electron

 

 

 
-

-
1.3 Nucleus

+

+
1.3 Nucleus

 

 

 In this section we read the number of nuclei, the molecular geometry and nuclear charges.
@@ -515,8 +515,8 @@ 
1.3 Nucleus

 

 

 
-

-
1.3.1 Number of nuclei

+

+
1.3.1 Number of nuclei

 

 

 
int64_t nucleus_num = 0L;
@@ -539,8 +539,8 @@ 
1.3.1 Number of nuclei
 

 

 
-

-
1.3.2 Nuclear charges

+

+
1.3.2 Nuclear charges

 

 

 
{
@@ -580,8 +580,8 @@ 
1.3.2 Nuclear charges<
 

 

 
-

-
1.3.3 Nuclear coordinates

+

+
1.3.3 Nuclear coordinates

 

 

 Now, we read the molecular geometry. It is stored in normal format
@@ -636,8 +636,8 @@ 
1.3.3 Nuclear coordina
 

 

 
-

-
1.4 Basis set and AOs

+

+
1.4 Basis set and AOs

 

 

 In this section we read the atomic basis set and atomic orbitals.
@@ -663,8 +663,8 @@ 
1.4 Basis set and AOs<
 

 

 
-

-
1.4.1 Basis set type

+

+
1.4.1 Basis set type

 

 

 
#define MAX_STR_LEN 1024
@@ -695,8 +695,8 @@ 
1.4.1 Basis set type
 

 
-

-
1.4.2 Number of shells

+

+
1.4.2 Number of shells

 

 

 
int64_t shell_num = 0L;
@@ -720,8 +720,8 @@ 
1.4.2 Number of shells
 

 

 
-

-
1.4.3 Number of primitives

+

+
1.4.3 Number of primitives

 

 

 
int64_t prim_num = 0L;
@@ -745,8 +745,8 @@ 
1.4.3 Number of primit
 

 

 
-

-
1.4.4 Number of atomic orbitals

+

+
1.4.4 Number of atomic orbitals

 

 

 
int64_t ao_num = 0LL;
@@ -770,8 +770,8 @@ 
1.4.4 Number of atomic
 

 

 
-

-
1.4.5 Nucleusindex array

+

+
1.4.5 Nucleusindex array

 

 

 
{
@@ -851,8 +851,8 @@ 
1.4.5 Nucleusinde
 

 

 
-

-
1.4.6 Number of shells per nucleus

+

+
1.4.6 Number of shells per nucleus

 

 

 
{
@@ -937,8 +937,8 @@ 
1.4.6 Number of shells
 

 

 
-

-
1.4.7 Angular momentum

+

+
1.4.7 Angular momentum

 

 

 
{
@@ -983,8 +983,8 @@ 
1.4.7 Angular momentum
 

 

 
-

-
1.4.8 Number of primitives per shell

+

+
1.4.8 Number of primitives per shell

 

 

 
{
@@ -1070,8 +1070,8 @@ 
1.4.8 Number of primit
 

 

 
-

-
1.4.9 Indices of the primitives

+

+
1.4.9 Indices of the primitives

 

 

 
{
@@ -1151,8 +1151,8 @@ 
1.4.9 Indices of the p
 

 

 
-

-
1.4.10 Normalization of the shells

+

+
1.4.10 Normalization of the shells

 

 

 
{
@@ -1197,8 +1197,8 @@ 
1.4.10 Normalization o
 

 

 
-

-
1.4.11 Exponents

+

+
1.4.11 Exponents

 

 

 
{
@@ -1243,8 +1243,8 @@ 
1.4.11 Exponents

 

 

 
-

-
1.4.12 Coefficients

+

+
1.4.12 Coefficients

 

 

 
{
@@ -1289,8 +1289,8 @@ 
1.4.12 Coefficients
 

 
-

-
1.4.13 Normalization of the primitivies

+

+
1.4.13 Normalization of the primitivies

 

 

 
{
@@ -1335,8 +1335,8 @@ 
1.4.13 Normalization o
 

 

 
-

-
1.4.14 AO Normalization

+

+
1.4.14 AO Normalization

 

 

 
{
@@ -1391,8 +1391,8 @@ 
1.4.14 AO Normalizatio
 

 

 

-

-
1.5 Molecular orbitals

+

+
1.5 Molecular orbitals

 

 

 In this section we read the MO coefficients.
@@ -1418,8 +1418,8 @@ 
1.5 Molecular orbitals
 

 

 
-

-
1.5.1 Number of MOs

+

+
1.5.1 Number of MOs

 

 

 
int64_t mo_num = 0L;
@@ -1442,8 +1442,8 @@ 
1.5.1 Number of MOs
 

 
-

-
1.5.2 MO coefficients

+

+
1.5.2 MO coefficients

 

 

 
{
@@ -1492,12 +1492,12 @@ 
1.5.2 MO coefficients<
 

 

 
-

-
1.6 TODO ECP

+

+
1.6 TODO ECP

 

 

-

-
2 Read everything

+

+
2 Read everything

 

 

 
qmckl_exit_code
@@ -1572,8 +1572,8 @@ 
2 Read everything

 

 

 
-

-
3 Test

+

+
3 Test

 

 

 
#ifdef HAVE_TREXIO
@@ -1597,8 +1597,8 @@ 
3 Test

 

 

 
-

-
3.0.1 Electrons

+

+
3.0.1 Electrons

 

 

 
printf("Electrons\n");
@@ -1616,8 +1616,8 @@ 
3.0.1 Electrons

 

 

 
-

-
3.0.2 Nuclei

+

+
3.0.2 Nuclei

 

 

 
printf("Nuclei\n");
@@ -1657,8 +1657,8 @@ 
3.0.2 Nuclei

 

 

 
-

-
3.0.3 Atomic basis

+

+
3.0.3 Atomic basis

 

 

 
printf("Atomic basis\n");
@@ -1766,8 +1766,8 @@ 
3.0.3 Atomic basis

 

 
-

-
3.0.4 MO Basis

+

+
3.0.4 MO Basis

 

 

 
printf("MOs\n");
@@ -1798,7 +1798,7 @@ 
3.0.4 MO Basis

 

 

 
Author: TREX CoE

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate

 

 
diff --git a/qmckl_verificarlo.html b/qmckl_verificarlo.html
index 457f0833..77d7b768 100644
--- a/qmckl_verificarlo.html
+++ b/qmckl_verificarlo.html
@@ -3,7 +3,7 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
 
-
+
 
 
 Verificarlo CI
@@ -324,22 +324,22 @@ 
Verificarlo CI

 
Table of Contents

 

 
 

 

 
-

-
1 Verificarlo probes

+

+
1 Verificarlo probes

 

 

 This file contains utility functions to enable the Verificarlo
@@ -390,8 +390,8 @@ 
1 Verificarlo probes
 
 
-

-
1.1 Automatically initialize the vfc_probe object if VFC_CI is defined

+

+
1.1 Automatically initialize the vfc_probe object if VFC_CI is defined

 

 

 
void qmckl_init_probes();
@@ -409,8 +409,8 @@ 
1.1 Automatically init
 

 

 
-

-
1.2 Standard probe, without check

+

+
1.2 Standard probe, without check

 

 
    
 
  • if VFC_CI is defined, place a standard probe
    • 
@@ -445,8 +445,8 @@ 
    1.2 Standard probe, wi
 

 

 
-

-
1.3 Probe with absolute check

+

+
1.3 Probe with absolute check

 

 
    
 
  • if VFC_CI is defined, place a probe with an absolute check
    • 
@@ -486,8 +486,8 @@ 
    1.3 Probe with absolut
 

 

 
-

-
1.4 Probe with relative check

+

+
1.4 Probe with relative check

 

 
    
 
  • if VFC_CI is defined, place a probe with a relative check
    • 
@@ -527,8 +527,8 @@ 
    1.4 Probe with relativ
 

 

 
-

-
1.5 Automatically delete and dump the vfcprobe object if VFC_CI is defined

+

+
1.5 Automatically delete and dump the vfcprobe object if VFC_CI is defined

 

 

 
void qmckl_dump_probes();
@@ -547,8 +547,8 @@ 
1.5 Automatically dele
 

 

 
-

-
2 Fortran wrappers

+

+
2 Fortran wrappers

 

 

 
bool qmckl_probe_f(
@@ -672,7 +672,7 @@ 
2 Fortran wrappers

 

 
Author: TREX CoE

-
Created: 2023-11-30 Thu 00:19

+
Created: 2023-11-30 Thu 00:23

 
Validate