From 62c39b610b7a30f62185c68ac8c87ad5b66d5197 Mon Sep 17 00:00:00 2001 From: scemama Date: Thu, 30 Nov 2023 00:19:47 +0000 Subject: [PATCH] =?UTF-8?q?Deploying=20to=20gh-pages=20from=20@=20TREX-CoE?= =?UTF-8?q?/qmckl@dba15f6b844e6f73535fb924b330239392f0a978=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 | 196 ++++---- qmckl_nucleus.html | 92 ++-- qmckl_numprec.html | 133 +++++- 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, 1581 insertions(+), 1496 deletions(-) diff --git a/README.html b/README.html index 9294df9..1d439d8 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 @@ and bug reports should be submitted at

Author: TREX CoE

-

Created: 2023-11-29 Wed 20:46

+

Created: 2023-11-30 Thu 00:19

Validate

diff --git a/qmckl.html b/qmckl.html index 8a9cad4..3890b7a 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 @@ for the JavaScript code in this tag.

Table of Contents

-
-

1 Installing QMCkl

+
+

1 Installing QMCkl

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

-
-

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 @@ options are defined using CFLAGS and FCFLAGS.

-
-

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 @@ to be executed first.

-
-

2 Using QMCkl

+
+

2 Using QMCkl

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

-
-

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 @@ tarball contains the generated source code.

-
-

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 @@ org-mode.

-
-

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 @@ For more guidelines on using Fortran to generate a C interface, see

-
-

3.4 Coding rules

+
+

3.4 Coding rules

The authors should follow the recommendations of the C99 @@ -625,8 +625,8 @@ make cppcheck ; cat cppcheck.out

-
-

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 @@ functions (see below).

-
-

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 @@ form is allowed.

-
-

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 @@ bindings in other languages in other repositories.

-
-

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 @@ the state is done by setters and getters, prefixed by
-
-

3.9 Headers

+
+

3.9 Headers

A single qmckl.h header to be distributed by the library @@ -803,8 +803,8 @@ and the types definitions should be written in the *fh_type.f90 fil

-
-

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 @@ the function call tree (they don't call any other QMCkl function).

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 @@ temporary storage, to simplify the use of accelerators.

-
-

3.12 Numerical precision

+
+

3.12 Numerical precision

The minimal number of bits of precision required for a function @@ -841,7 +841,7 @@ should be given as an input of low-level computational 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 @@ following points :

-
-

3.13 Algorithms

+
+

3.13 Algorithms

Reducing the scaling of an algorithm usually implies also reducing @@ -926,7 +926,7 @@ implemented adapted to different problem sizes.

Author: TREX CoE

-

Created: 2023-11-29 Wed 20:46

+

Created: 2023-11-30 Thu 00:19

Validate

diff --git a/qmckl_ao.html b/qmckl_ao.html index 046fbbd..e551fc8 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 @@ for the JavaScript code in this tag.

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 @@ gradients and Laplacian of the atomic basis functions.

-
-

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 @@ calling the functions:

-
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 @@ For array variables, use the rule:
 

 
 

-
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 @@ For array variables, use the rule:
-
-

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 @@ called.

-
-
2.1.1.2 Fortran interface
+
+
2.1.1.2 Fortran interface
interface
@@ -1102,17 +1102,17 @@ called.
-
-

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 @@ function returns true.
-
-
2.1.2.2 Fortran interface
+
+
2.1.2.2 Fortran interface
interface
@@ -1419,8 +1419,8 @@ function returns true.
-
-

2.2 Computed data

+
+

2.2 Computed data

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

-
-

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 @@ the context.

-
-

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 @@ which is a matrix-vector product.

-
-

2.2.3 Access functions

+
+

2.2.3 Access functions

qmckl_exit_code
@@ -1555,7 +1555,7 @@ which is a matrix-vector product.
 

 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 @@ See section 3.2.
 
 

 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 @@ evaluated at the current coordinates. See section 3.3.
 

 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 @@ Uses the given array to compute the VGL.
 
 

 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 @@ Uses the given array to compute the value.
 

 

 
-

-
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 @@ Requirements:
 

 

 
-

-
3.2 Computation of primitives

+

+
3.2 Computation of primitives

 

-
+
@@ -1970,10 +1970,10 @@ Requirements:
 
 
-

-
3.3 Computation of shells

+

+
3.3 Computation of shells

 

-

 
 
 

 

+
@@ -2230,8 +2230,8 @@ Requirements:
 
 
-

-
4 Polynomial part

+

+
4 Polynomial part

 

 

 Going from the atomic basis set to AOs implies a systematic
@@ -2251,8 +2251,8 @@ f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz},
 \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 @@ the \(n\) points:
 \[ P_{ik} = X_i^k \]
 

 
-

 
 
 

 

+
@@ -2407,8 +2407,8 @@ Requirements:
 
 
-

-
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 @@ Laplacians at a given point in space, of all polynomials with an
 angular momentum up to lmax.
 

 
-

 
 
 

 

+
@@ -3248,18 +3248,18 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
 
-

-
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 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
 
-

-
5.1.2 HPC version

+

+
5.1.2 HPC version

 

-

 
 
 

 
 

+
@@ -3660,8 +3660,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
 
-

-
5.1.3 Interfaces

+

+
5.1.3 Interfaces

 

 

 
qmckl_exit_code qmckl_compute_ao_value_doc (
@@ -3710,14 +3710,14 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
 

 

 
-

-
5.2 Value, gradients, Laplacian

+

+
5.2 Value, gradients, Laplacian

 

 

-

-
5.2.1 Reference version

+

+
5.2.1 Reference version

 

-

 
 
 

 
 

+
@@ -3985,10 +3985,10 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
 
-

-
5.2.2 HPC version

+

+
5.2.2 HPC version

 

-

 
 
 

 
 

+
@@ -4147,8 +4147,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
 
 
-

-
5.2.3 Interfaces

+

+
5.2.3 Interfaces

 

 

 
qmckl_exit_code qmckl_compute_ao_vgl_doc (
@@ -4200,7 +4200,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
 

 

 
Author: TREX CoE

-
Created: 2023-11-29 Wed 20:46

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

 
Validate

 

 
diff --git a/qmckl_blas.html b/qmckl_blas.html
index c722020..faf2ee0 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 @@ for the JavaScript code in this tag.
 
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 @@ are not intended to be passed to external codes.
 

 

 
-

-
1 Data types

+

+
1 Data types

 

 

-

-
1.1 Vector

+

+
1.1 Vector

 

 

 
 
 

 

 
@@ -468,8 +468,8 @@ Allocates a new vector. If the allocation failed the size is zero.
 
 
-

-
1.2 Matrix

+

+
1.2 Matrix

 

 

 

 
@@ -529,8 +529,8 @@ Allocates a new matrix. If the allocation failed the sizes are zero.
 
 
-

-
1.3 Tensor

+

+
1.3 Tensor

 

 

 

 
@@ -597,16 +597,16 @@ is zero.
 
 
-

-
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 @@ Reshapes a vector into a matrix.
 

 

 
-

-
1.4.2 Vector -> Tensor

+

+
1.4.2 Vector -> Tensor

 

 

 
qmckl_tensor
@@ -639,8 +639,8 @@ Reshapes a vector into a tensor.
 

 

 
-

-
1.4.3 Matrix -> Vector

+

+
1.4.3 Matrix -> Vector

 

 

 
qmckl_vector
@@ -654,8 +654,8 @@ Reshapes a matrix into a vector.
 

 

 
-

-
1.4.4 Matrix -> Tensor

+

+
1.4.4 Matrix -> Tensor

 

 

 
qmckl_tensor
@@ -671,8 +671,8 @@ Reshapes a matrix into a tensor.
 

 

 
-

-
1.4.5 Tensor -> Vector

+

+
1.4.5 Tensor -> Vector

 

 

 
qmckl_vector
@@ -686,8 +686,8 @@ Reshapes a tensor into a vector.
 

 

 
-

-
1.4.6 Tensor -> Matrix

+

+
1.4.6 Tensor -> Matrix

 

 

 
qmckl_matrix
@@ -704,8 +704,8 @@ Reshapes a tensor into a vector.
 

 

 
-

-
1.5 Access macros

+

+
1.5 Access macros

 

 

 Macros are provided to ease the access to vectors, matrices and
@@ -730,12 +730,12 @@ For example:
 

 

 
-

-
1.6 Set all elements

+

+
1.6 Set all elements

 

 

-

-
1.6.1 Vector

+

+
1.6.1 Vector

 

 

 
qmckl_vector
@@ -745,8 +745,8 @@ For example:
 

 

 
-

-
1.6.2 Matrix

+

+
1.6.2 Matrix

 

 

 
qmckl_matrix
@@ -756,8 +756,8 @@ For example:
 

 

 
-

-
1.6.3 Tensor

+

+
1.6.3 Tensor

 

 

 
qmckl_tensor
@@ -768,8 +768,8 @@ For example:
 

 

 
-

-
1.7 Copy to/from to double*

+

+
1.7 Copy to/from to double*

 

 

 
qmckl_exit_code
@@ -851,8 +851,8 @@ Converts a double* to a tensor.
 

 

 
-

-
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 @@ Converts a double* to a tensor.
 

 

 
-

-
2 Matrix operations

+

+
2 Matrix operations

 

 

-

-
2.1 qmckl_dgemm

+

+
2.1 qmckl_dgemm

 

 

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

 
-

 

+
@@ -1052,8 +1052,8 @@ Requirements:
 
 
-

-
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 @@ are required primarily for the Python API, where compatibility with
 NumPy arrays implies that sizes of the input and output arrays are provided.
 

 
-

 
 
 

 

+
@@ -1248,8 +1248,8 @@ Requirements:
 
 
-

-
2.3 qmckl_matmul

+

+
2.3 qmckl_matmul

 

 

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

 
-

 
 
 

 

+
@@ -1355,8 +1355,8 @@ Matrix multiplication using the qmckl_matrix data type:
 
 
-

-
2.4 qmckl_adjugate

+

+
2.4 qmckl_adjugate

 

 

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

 
-

 
 
 

 

+
@@ -1570,8 +1570,8 @@ determinant with the inverse:
 
 
-

-
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 @@ NumPy arrays implies that sizes of the input and output arrays are provided.
 

 
 
-

 
 
 

 

+
@@ -1703,13 +1703,13 @@ LAPACK library.
 

 
-

-
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 @@ Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
 

 

 
-

-
3 Utilities

+

+
3 Utilities

 

 

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

 

 
Author: TREX CoE

-
Created: 2023-11-29 Wed 20:46

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

 
Validate

 

 
diff --git a/qmckl_context.html b/qmckl_context.html
index c7fd36e..2cf7abe 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 @@ for the JavaScript code in this tag.
 
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 @@ A value of QMCKL_NULL_CONTEXT for the context is equivalent to a
 

 
 

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

 

@@ -369,8 +369,8 @@ and ctx is a qmckl_context_struct* pointer.
 

 

 
-

-
1.1 Data structure

+

+
1.1 Data structure

 

 

 The qmcklextra pointer lets the other implementation of the library
@@ -406,7 +406,7 @@ to be recomputed. The date is incremented when the context is touched.
 
 

 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 @@ This has the effect to increment the date of the context.
 

 

 
-

-
1.2 Creation

+

+
1.2 Creation

 

 

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

 

 

-

-
1.3 Locking

+

+
1.3 Locking

 

 

 For thread safety, the context may be locked/unlocked. The lock is
@@ -462,8 +462,8 @@ number of times the thread has locked it is saved in the
 

 

 

-

-
1.4 TODO Copy

+

+
1.4 TODO Copy

 

 

 qmckl_context_copy makes a deep copy of a context. It returns
@@ -471,8 +471,8 @@ number of times the thread has locked it is saved in the
 

 

 

-

-
1.5 Destroy

+

+
1.5 Destroy

 

 

 The context is destroyed with qmckl_context_destroy, leaving the ancestors untouched.
@@ -490,7 +490,7 @@ It frees the context, and returns the previous context.
 

 

 
Author: TREX CoE

-
Created: 2023-11-29 Wed 20:47

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

 
Validate

 

 
diff --git a/qmckl_determinant.html b/qmckl_determinant.html
index e75b313..6a0e352 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 @@ for the JavaScript code in this tag.
 
Table of Contents

 

 

 

 
-

-
1 Context

+

+
1 Context

 

 

 The following arrays are stored in the context:
@@ -535,8 +535,8 @@ Computed data:
 

 
 
 

 

 

 
-

-
1.1 Data structure

+

+
1.1 Data structure

 

 

 
typedef struct qmckl_determinant_struct {
@@ -604,8 +604,8 @@ this mechanism.
 

 

 
-

-
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 @@ function returns true.
 

 

 
-

-
1.3 Initialization functions

+

+
1.3 Initialization functions

 

 

 To set the basis set, all the following functions need to be
@@ -643,24 +643,24 @@ computed to accelerate the calculations.
 

 

 
-

-
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 @@ computed to accelerate the calculations.
 

 

 
-

-
2.1.2 Provide

+

+
2.1.2 Provide

 

 
-

-
2.1.3 Compute alpha

+

+
2.1.3 Compute alpha

 

-
+
@@ -851,10 +851,10 @@ computed to accelerate the calculations.
 
 
-

-
2.1.4 Compute beta

+

+
2.1.4 Compute beta

 

-

 
 
 

 

+
@@ -1028,18 +1028,18 @@ computed to accelerate the calculations.
 
 
-

-
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 @@ computed to accelerate the calculations.
 

 

 
-

-
2.2.2 Provide

+

+
2.2.2 Provide

 

 
-

-
2.2.3 Compute alpha

+

+
2.2.3 Compute alpha

 

-

 
 
 

 

+
@@ -1222,10 +1222,10 @@ computed to accelerate the calculations.
 
 
-

-
2.2.4 Compute beta

+

+
2.2.4 Compute beta

 

-

 
 
 

 

+
@@ -1392,7 +1392,7 @@ computed to accelerate the calculations.
 

 
Author: TREX CoE

-
Created: 2023-11-29 Wed 20:46

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

 
Validate

 

diff --git a/qmckl_distance.html b/qmckl_distance.html
index ab9b829..23073e5 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 @@ for the JavaScript code in this tag.
 
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 @@ between all pairs of points in two sets, one point within each set:
    \]
 

 
-

 
 
 

 
 
 
 
 
 
 
 

+
@@ -679,8 +679,8 @@ Requirements:
 
 
-

-
1.1.1 Performance

+

+
1.1.1 Performance

 

 

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

 

 

-

-
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 @@ If the input array is normal ('N'), the xyz coordinates are in
 the leading dimension: [n][3] in C and (3,n) in Fortran.
 

 
-

 
 
 

 

+
@@ -814,8 +814,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
 

 
 
 


 

 
-

-
2.1.1 Requirements

+

+
2.1.1 Requirements

 

 
    
 
  • context is not QMCKL_NULL_CONTEXT
    • 
@@ -833,8 +833,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
 

 

 
-

-
2.1.2 C header

+

+
2.1.2 C header

 

 

 
qmckl_exit_code qmckl_distance (
@@ -854,8 +854,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
 

 

 
-

-
2.1.3 Source

+

+
2.1.3 Source

 

 

 
function qmckl_distance(context, transa, transb, m, n, &
@@ -1006,8 +1006,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
 

 

 
-

-
2.1.4 Performance

+

+
2.1.4 Performance

 

 

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

 

 
-

-
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 @@ If the input array is normal ('N'), the xyz coordinates are in
 the leading dimension: [n][3] in C and (3,n) in Fortran.
 

 
-
+
@@ -1148,8 +1148,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
 

 
 
 


 

 
-

-
3.1.1 Requirements

+

+
3.1.1 Requirements

 

 
    
 
  • context is not QMCKL_NULL_CONTEXT
    • 
@@ -1167,8 +1167,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
 

 

 
-

-
3.1.2 C header

+

+
3.1.2 C header

 

 

 
qmckl_exit_code qmckl_distance_rescaled (
@@ -1189,8 +1189,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
 

 

 
-

-
3.1.3 Source

+

+
3.1.3 Source

 

 

 
function qmckl_distance_rescaled(context, transa, transb, m, n, &
@@ -1344,8 +1344,8 @@ the leading dimension: [n][3] in C and (3,n) in Fortra
 

 

 
-

-
3.1.4 Performance

+

+
3.1.4 Performance

 

 

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

 

 

-

-
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 @@ If the input array is normal ('N'), the xyz coordinates are in
 the leading dimension: [n][3] in C and (3,n) in Fortran.
 

 
-
+
@@ -1735,7 +1735,7 @@ This function is more efficient when A and B are trans
 

 
Author: TREX CoE

-
Created: 2023-11-29 Wed 20:46

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

 
Validate

 

diff --git a/qmckl_electron.html b/qmckl_electron.html
index 38b0890..e0c6a16 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 @@ for the JavaScript code in this tag.
 
Table of Contents

 
 

 
-

-
1 Context

+

+
1 Context

 

 

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

 
 
 

 
 
 
 
 
 
 
 

 

 
-

-
1.1 Data structure

+

+
1.1 Data structure

 

 

 
@@ -609,8 +609,8 @@ this mechanism.
 

 

 
-

-
1.2 Initialization functions

+

+
1.2 Initialization functions

 

 

 To set the data relative to the electrons in the context, the
@@ -683,8 +683,8 @@ in the context.
 

 

 
-

-
1.3 Access functions

+

+
1.3 Access functions

 

 

 Access functions return QMCKL_SUCCESS when the data has been
@@ -696,12 +696,12 @@ contains the requested data. Otherwise, this variable is untouched.
 

 

 
-

-
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 @@ the wave function. walk_num is the number of walkers.
 

 

 
-

-
1.3.3 Electron coordinates

+

+
1.3.3 Electron coordinates

 

 

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

 

 

-

-
1.4 Test

+

+
1.4 Test

 

 

 
/* Reference input data */
@@ -856,8 +856,8 @@ rc = qmckl_get_electron_coord (context, 'N'
 

 

 
-

-
2 Computation

+

+
2 Computation

 

 

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

 

 
-

-
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 @@ current date is stored.
 

 

 
-

-
2.1.2 Compute

+

+
2.1.2 Compute

 

-
+
@@ -992,8 +992,8 @@ current date is stored.
 
 
-

-
2.1.3 Test

+

+
2.1.3 Test

 

 

 
assert(qmckl_electron_provided(context));
@@ -1027,8 +1027,8 @@ rc = qmckl_get_electron_ee_distance(context, ee_distance);
 

 

 
-

-
2.2 Electron-electron potential

+

+
2.2 Electron-electron potential

 

 

 ee_potential is given by
@@ -1046,8 +1046,8 @@ distance.
 

 

 
-

-
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 @@ distance.
 

 

 
-

-
2.2.2 Compute

+

+
2.2.2 Compute

 

-

 
 
 

 

+
@@ -1175,8 +1175,8 @@ distance.
 
 
-

-
2.2.3 Test

+

+
2.2.3 Test

 

 

 
double ee_potential[walk_num];
@@ -1188,12 +1188,12 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
 

 

 

-

-
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 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
 

 

 
-

-
2.3.2 Compute

+

+
2.3.2 Compute

 

-

 
 
 

 

+
@@ -1312,8 +1312,8 @@ rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
 
 
-

-
2.3.3 Test

+

+
2.3.3 Test

 

 

 
@@ -1361,8 +1361,8 @@ rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
 

 

 
-

-
2.4 Electron-nucleus potential

+

+
2.4 Electron-nucleus potential

 

 

 en_potential stores the en potential energy
@@ -1380,8 +1380,8 @@ distance and \[Z_A\] is the nuclear charge.
 

 

 
-

-
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 @@ distance and \[Z_A\] is the nuclear charge.
 

 

 
-

-
2.4.2 Compute

+

+
2.4.2 Compute

 

-

 
 
 

 

+
@@ -1527,8 +1527,8 @@ distance and \[Z_A\] is the nuclear charge.
 
 
-

-
2.4.3 Test

+

+
2.4.3 Test

 

 

 
double en_potential[walk_num];
@@ -1541,14 +1541,14 @@ rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
 

 

 
-

-
2.5 Generate initial coordinates

+

+
2.5 Generate initial coordinates

 

 

 

 

 
Author: TREX CoE

-
Created: 2023-11-29 Wed 20:46

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

 
Validate

 

 
diff --git a/qmckl_error.html b/qmckl_error.html
index 17839cc..f9c4a22 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 @@ for the JavaScript code in this tag.
 
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 @@ by the developer of the code calling the library.
 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 @@ error code is returned to the program.
 Here is the complete list of exit codes.
 

 
-

 
 
 

 

+
@@ -582,8 +582,8 @@ string is assumed to be large enough to contain the error message
 
 
-

-
1 Decoding errors

+

+
1 Decoding errors

 

 

 To decode the error messages, qmckl_string_of_error converts an
@@ -601,8 +601,8 @@ The text strings are extracted from the previous table.
 

 

 

-

-
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 @@ dynamic memory allocation.
 

 

 
-

-
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 @@ explaining the error. The exit code can't be QMCKL_SUCCESS.
 

 

 

-

-
4 Get the error

+

+
4 Get the error

 

 

 Upon error, the error type and message can be obtained from the
@@ -665,8 +665,8 @@ function name and message is mandatory.
 

 

 

-

-
5 Failing

+

+
5 Failing

 

 

 To make a function fail, the qmckl_failwith function should be
@@ -703,8 +703,8 @@ For example, this function can be used as
 

 

 
-

-
6 Last error

+

+
6 Last error

 

 

 Returns a string describing the last error, using qmckl_get_error.
@@ -716,13 +716,13 @@ Returns a string describing the last error, using qmckl_get_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 @@ It should be used as:
 

 

 
-

-
7.1 Fortran inteface

+

+
7.1 Fortran inteface

 

 

 

 

 
Author: TREX CoE

-
Created: 2023-11-29 Wed 20:47

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

 
Validate

 

 
diff --git a/qmckl_examples.html b/qmckl_examples.html
index bded0e3..2245523 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 @@ for the JavaScript code in this tag.
 
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 @@ code.
 

 

 
-

-
1.1 Python

+

+
1.1 Python

 

 

 In this example, we will compute numerically the overlap
@@ -593,8 +593,8 @@ and finally we compute the overlap between all the MOs as
 

 

 
-

-
1.2 C

+

+
1.2 C

 

 

 In this example, electron-nucleus cusp fitting is added.
@@ -922,8 +922,8 @@ and finally we compute the overlap between all the MOs as
 

 
 
-

-
1.3 Fortran

+

+
1.3 Fortran

 

 

 Here is the same piece of code translated in Fortran
@@ -1099,12 +1099,12 @@ Here is the same piece of code translated in 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 @@ error in text format and exits the program.
 

 
 

-
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 @@ error in text format and exits the program.
 

 

 
-

-
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 @@ We finally print the value and Laplacian of the AO:
 

 

 
Author: TREX CoE

-
Created: 2023-11-29 Wed 20:46

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

 
Validate

 

 
diff --git a/qmckl_jastrow_champ.html b/qmckl_jastrow_champ.html
index 17c83d6..8780da5 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 @@ for the JavaScript code in this tag.
 
Table of Contents

 

 

 

 
-

-
1 Introduction

+

+
1 Introduction

 

 

 The Jastrow factor depends on the electronic (\(\mathbf{r}\)) and
@@ -622,14 +622,14 @@ Warning: The types of nuclei use zero-based indexing.
 

 

 
-

-
2 Context

+

+
2 Context

 

 

 The following data stored in the context:
 

 
-

 
 
 

 

+
@@ -1004,8 +1004,8 @@ Computed data:
 

 
 
 


 

 
-

-
2.1 Data structure

+

+
2.1 Data structure

 

 

 
typedef struct qmckl_jastrow_champ_struct{
@@ -1114,8 +1114,8 @@ this mechanism.
 

 

 
-

-
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 @@ are precontracted using BLAS LEVEL 3 operations.
 

 

 
-

-
2.2.0.1 Fortran interface

+

+
2.2.0.1 Fortran interface

 

 

 
interface
@@ -1260,8 +1260,8 @@ are precontracted using BLAS LEVEL 3 operations.
 

 

 
-

-
2.3 Access functions

+

+
2.3 Access functions

 

 

 Along with these core functions, calculation of the jastrow factor
@@ -1280,8 +1280,8 @@ function returns true.
 

 

 
-

-
2.3.0.1 Fortran interface

+

+
2.3.0.1 Fortran interface

 

 

 
interface
@@ -1396,8 +1396,8 @@ function returns true.
 

 

 
-

-
2.4 Test

+

+
2.4 Test

 

 

 
/* Reference input data */
@@ -1508,8 +1508,8 @@ rc = qmckl_check(context,
 

 

 
-

-
3 Computation

+

+
3 Computation

 

 

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

 

 
-

-
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 @@ If the spin_independent variable is set to 1, then
 

 

 
-

-
3.1.1.1 Get

+

+
3.1.1.1 Get

 

 

 
qmckl_exit_code
@@ -1559,7 +1559,7 @@ If the spin_independent variable is set to 1, then
 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -1580,10 +1580,10 @@ If the spin_independent variable is set to 1, then
 

 

 
-

-
3.1.1.2 Compute

+

+
3.1.1.2 Compute

 

-
+
@@ -1756,8 +1756,8 @@ If the spin_independent variable is set to 1, then
 
-

-
3.1.1.3 Test

+

+
3.1.1.3 Test

 

 

 
assert(qmckl_electron_provided(context));
@@ -1858,8 +1858,8 @@ rc = qmckl_check(context,
 

 

 
-

-
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 @@ If the spin_independent variable is set to 1, then
 

 

 
-

-
3.1.2.1 Get

+

+
3.1.2.1 Get

 

 

 
qmckl_exit_code
@@ -1905,7 +1905,7 @@ If the spin_independent variable is set to 1, then
 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -1926,10 +1926,10 @@ If the spin_independent variable is set to 1, then
 

 

 
-

-
3.1.2.2 Compute

+

+
3.1.2.2 Compute

 

-

 
 
 

 
 

+
@@ -2209,8 +2209,8 @@ If the spin_independent variable is set to 1, then
 
-

-
3.1.2.3 Test

+

+
3.1.2.3 Test

 

 

 
/* Check if Jastrow is properly initialized */
@@ -2231,8 +2231,8 @@ printf("%e\n%e\n\n",factor_ee[0],-16.838861
 

 

 
-

-
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 @@ directions and the laplacian as the last component.
 

 

 
-

-
3.1.3.1 Get

+

+
3.1.3.1 Get

 

 

 
qmckl_exit_code
@@ -2271,7 +2271,7 @@ directions and the laplacian as the last component.
 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -2292,10 +2292,10 @@ directions and the laplacian as the last component.
 

 

 
-

-
3.1.3.2 Compute

+

+
3.1.3.2 Compute

 

-

 
 
 

 
 

+
@@ -2657,8 +2657,8 @@ directions and the laplacian as the last component.
 
 
-

-
3.1.3.3 Test

+

+
3.1.3.3 Test

 

 

 
/* Check if Jastrow is properly initialized */
@@ -2686,8 +2686,8 @@ printf("%f  %f\n", factor_ee_gl[0][3][0],2.
 

 

 
-

-
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 @@ where \(r_{ij}\) is the matrix of electron-electron distances.
 

 

 
-

-
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 @@ where \(r_{ij}\) is the matrix of electron-electron distances.
 

 

 
-

-
3.1.4.2 Compute

+

+
3.1.4.2 Compute

 

-

 
 
 

 

+
@@ -2835,8 +2835,8 @@ where \(r_{ij}\) is the matrix of electron-electron distances.
 
 
-

-
3.1.4.3 Test

+

+
3.1.4.3 Test

 

 

 
assert(qmckl_electron_provided(context));
@@ -2870,8 +2870,8 @@ rc = qmckl_get_jastrow_champ_ee_distance_rescaled(context, ee_distance_rescaled)
 

 

 
-

-
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 @@ direction derivatives, while the fourth index corresponds to the Laplacian.
 

 

 
-

-
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 @@ direction derivatives, while the fourth index corresponds to the Laplacian.
 

 

 
-

-
3.1.5.2 Compute

+

+
3.1.5.2 Compute

 

-

 
 
 

 

+
@@ -3012,8 +3012,8 @@ direction derivatives, while the fourth index corresponds to the Laplacian.
 
 
-

-
3.1.5.3 Test

+

+
3.1.5.3 Test

 

 

 
assert(qmckl_electron_provided(context));
@@ -3049,12 +3049,12 @@ rc = qmckl_get_jastrow_champ_ee_distance_rescaled_gl(context, ee_distance_rescal
 

 

 
-

-
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 @@ via the a_vector and the electron-nucleus rescale factors res
 

 

 
-

-
3.2.1.1 Get

+

+
3.2.1.1 Get

 

 

 
qmckl_exit_code
@@ -3082,7 +3082,7 @@ via the a_vector and the electron-nucleus rescale factors res
 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -3103,10 +3103,10 @@ via the a_vector and the electron-nucleus rescale factors res
 

 

 
-

-
3.2.1.2 Compute

+

+
3.2.1.2 Compute

 

-

 
 
 

 

+
@@ -3230,8 +3230,8 @@ via the a_vector and the electron-nucleus rescale factors res
 
 
 
-

-
3.2.1.3 Test

+

+
3.2.1.3 Test

 

 

 double asympjasa[2];
@@ -3251,8 +3251,8 @@ assert(fabs(-1.75529774 - asympjasa[0]) < 1.e-8);
 

 

 
-

-
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 @@ coeffecients and the electron-nucleus rescaled distances en_distance_resca
 

 
 
-

-
3.2.2.1 Get

+

+
3.2.2.1 Get

 

 

 
qmckl_exit_code
@@ -3280,7 +3280,7 @@ coeffecients and the electron-nucleus rescaled distances en_distance_resca
 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -3301,10 +3301,10 @@ coeffecients and the electron-nucleus rescaled distances en_distance_resca
 

 

 
-

-
3.2.2.2 Compute

+

+
3.2.2.2 Compute

 

-

 
 
 


+
@@ -3529,8 +3529,8 @@ coeffecients and the electron-nucleus rescaled distances en_distance_resca
 
 
 
-

-
3.2.2.3 Test

+

+
3.2.2.3 Test

 

 

 
/* Check if Jastrow is properly initialized */
@@ -3549,8 +3549,8 @@ printf("%f %f\n", factor_en[0], 22.78137579
 

 

 
-

-
3.2.3 Derivative

+

+
3.2.3 Derivative

 

 

 Calculate the electron-electron jastrow component factor_en_gl derivative
@@ -3563,8 +3563,8 @@ TODO: write equations.
 

 

 
-

-
3.2.3.1 Get

+

+
3.2.3.1 Get

 

 

 
qmckl_exit_code
@@ -3576,7 +3576,7 @@ TODO: write equations.
 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -3597,10 +3597,10 @@ TODO: write equations.
 

 

 
-

-
3.2.3.2 Compute

+

+
3.2.3.2 Compute

 

-

 
 
 


+
@@ -3807,8 +3807,8 @@ TODO: write equations.
 
 
 
-

-
3.2.3.3 Test

+

+
3.2.3.3 Test

 

 

 
/* Check if Jastrow is properly initialized */
@@ -3830,8 +3830,8 @@ rc = qmckl_get_jastrow_champ_factor_en_gl(context, &(factor_en_gl[0][0][0]),
 

 

 
-

-
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 @@ where \(R_{i\alpha}\) is the matrix of electron-nucleus distances.
 

 

 
-

-
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 @@ where \(R_{i\alpha}\) is the matrix of electron-nucleus distances.
 

 
 
-

-
3.2.4.2 Compute

+

+
3.2.4.2 Compute

 

-

 
 
 


+
@@ -4020,8 +4020,8 @@ where \(R_{i\alpha}\) is the matrix of electron-nucleus distances.
 
 
 
-

-
3.2.4.3 Test

+

+
3.2.4.3 Test

 

 

 
@@ -4056,8 +4056,8 @@ rc = qmckl_check(context,
 

 

 
-

-
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 @@ direction derivatives, while the fourth index corresponds to the Laplacian.
 

 

 
-

-
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 @@ direction derivatives, while the fourth index corresponds to the Laplacian.
 

 

 
-

-
3.2.5.2 Compute

+

+
3.2.5.2 Compute

 

-

 
 
 


+
@@ -4236,8 +4236,8 @@ direction derivatives, while the fourth index corresponds to the Laplacian.
 
 
 
-

-
3.2.5.3 Test

+

+
3.2.5.3 Test

 

 

 
@@ -4279,12 +4279,12 @@ rc = qmckl_check(context,
 

 

 
-

-
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 @@ where \(r_{ij}\) is the matrix of electron-electron distances.
 

 

 
-

-
3.3.1.1 Get

+

+
3.3.1.1 Get

 

 

 
qmckl_exit_code
@@ -4315,10 +4315,10 @@ where \(r_{ij}\) is the matrix of electron-electron distances.
 

 

 
-

-
3.3.1.2 Compute

+

+
3.3.1.2 Compute

 

-

 
 
 


+
@@ -4649,8 +4649,8 @@ where \(r_{ij}\) is the matrix of electron-electron distances.
 
 
 
-

-
3.3.1.3 Test

+

+
3.3.1.3 Test

 

 

 
assert(qmckl_electron_provided(context));
@@ -4672,8 +4672,8 @@ rc = qmckl_get_jastrow_champ_een_rescaled_e(context, &(een_rescaled_e[0][0][
 

 

 
-

-
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 @@ required for the een jastrowchamp.
 

 

 
-

-
3.3.2.1 Get

+

+
3.3.2.1 Get

 

 

 
qmckl_exit_code
@@ -4702,10 +4702,10 @@ required for the een jastrowchamp.
 

 

 
-

-
3.3.2.2 Compute

+

+
3.3.2.2 Compute

 

-

 
 
 


+
@@ -4888,8 +4888,8 @@ required for the een jastrowchamp.
 
 
 
-

-
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 @@ rc = qmckl_get_jastrow_champ_een_rescaled_e_gl(context,
 

 

 
-

-
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 @@ where \(R_{i\alpha}\) is the matrix of electron-nucleus distances.
 

 

 
-

-
3.3.3.1 Get

+

+
3.3.3.1 Get

 

 

 
qmckl_exit_code
@@ -4942,10 +4942,10 @@ where \(R_{i\alpha}\) is the matrix of electron-nucleus distances.
 

 

 
-

-
3.3.3.2 Compute

+

+
3.3.3.2 Compute

 

-

 
 
 


+
@@ -5182,8 +5182,8 @@ where \(R_{i\alpha}\) is the matrix of electron-nucleus distances.
 
 
 
-

-
3.3.3.3 Test

+

+
3.3.3.3 Test

 

 

 
assert(qmckl_electron_provided(context));
@@ -5205,8 +5205,8 @@ rc = qmckl_get_jastrow_champ_een_rescaled_n(context, &(een_rescaled_n[0][0][
 

 

 
-

-
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 @@ required for the een jastrowchamp.
 

 

 
-

-
3.3.4.1 Get

+

+
3.3.4.1 Get

 

 

 
qmckl_exit_code
@@ -5240,10 +5240,10 @@ required for the een jastrowchamp.
 

 

 
-

-
3.3.4.2 Compute

+

+
3.3.4.2 Compute

 

-

 
 
 


+
@@ -5459,8 +5459,8 @@ required for the een jastrowchamp.
 
 
 
-

-
3.3.4.3 Test

+

+
3.3.4.3 Test

 

 

 
assert(qmckl_electron_provided(context));
@@ -5483,8 +5483,8 @@ rc = qmckl_get_jastrow_champ_een_rescaled_n_gl(context, &(een_rescaled_n_gl[
 

 

 
-

-
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 @@ calculation of the three-body jastrow factor_een and its derivative
 

 

 
-

-
3.3.5.1 Compute dimcvector

+

+
3.3.5.1 Compute dimcvector

 

 

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

 
 
 


 
-
+
@@ -5661,8 +5661,8 @@ Computes the dimension of the vector of parameters.
 
 
-

-
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 @@ Computes the dimension of the vector of parameters.
 

 

 
-

-
3.3.5.3 Compute cvectorfull

+

+
3.3.5.3 Compute cvectorfull

 

-

 
 
 

 

+
@@ -5856,10 +5856,10 @@ Computes the dimension of the vector of parameters.
 
 
-

-
3.3.5.4 Compute lkpmcombinedindex

+

+
3.3.5.4 Compute lkpmcombinedindex

 

-

 
 
 

 

+
@@ -6048,10 +6048,10 @@ Computes the dimension of the vector of parameters.
 
 
-

-
3.3.5.5 Compute tmpc

+

+
3.3.5.5 Compute tmpc

 

-

 
 
 

 

+
@@ -6223,10 +6223,10 @@ Computes the dimension of the vector of parameters.
 
 
-

-
3.3.5.6 Compute dtmpc

+

+
3.3.5.6 Compute dtmpc

 

-

 
 
 

 

+
@@ -6386,8 +6386,8 @@ Computes the dimension of the vector of parameters.
 
 
-

-
3.3.5.7 Test

+

+
3.3.5.7 Test

 

 

 
assert(qmckl_electron_provided(context));
@@ -6409,8 +6409,8 @@ printf("%e\n%e\n", dtmp_c[0][1][0][0][0][0]
 

 

 
-

-
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 @@ TODO: write equations.
 

 

 
-

-
3.3.6.1 Get

+

+
3.3.6.1 Get

 

 

 
qmckl_exit_code
@@ -6435,7 +6435,7 @@ TODO: write equations.
 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -6456,10 +6456,10 @@ TODO: write equations.
 

 

 
-

-
3.3.6.2 Compute naive

+

+
3.3.6.2 Compute naive

 

-

 
 
 

 

+
@@ -6646,10 +6646,10 @@ TODO: write equations.
 
 
-

-
3.3.6.3 Compute

+

+
3.3.6.3 Compute

 

-

 
 
 

 

+
@@ -6807,8 +6807,8 @@ TODO: write equations.
 
 
-

-
3.3.6.4 Test

+

+
3.3.6.4 Test

 

 

 
/* Check if Jastrow is properly initialized */
@@ -6824,8 +6824,8 @@ rc = qmckl_get_jastrow_champ_factor_een(context, &(factor_een[0]),walk_num);
 

 

 
-

-
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 @@ TODO: write equations.
 

 

 
-

-
3.3.7.1 Get

+

+
3.3.7.1 Get

 

 

 
qmckl_exit_code
@@ -6850,7 +6850,7 @@ TODO: write equations.
 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -6870,10 +6870,10 @@ TODO: write equations.
 
    3. 
 

 

-

-
3.3.7.2 Compute Naive

+

+
3.3.7.2 Compute Naive

 

-

 
 
 

 

+
@@ -7067,10 +7067,10 @@ TODO: write equations.
 
 
-

-
3.3.7.3 Compute

+

+
3.3.7.3 Compute

 

-

 
 
 

 

+
@@ -7326,8 +7326,8 @@ TODO: write equations.
 
-

-
3.3.7.4 Test

+

+
3.3.7.4 Test

 

 

 
/* Check if Jastrow is properly initialized */
@@ -7354,20 +7354,20 @@ printf("%20.15e\n", factor_een_gl[3][0][3])
 

 

 
-

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

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -7400,10 +7400,10 @@ Value of the total Jastrow factor: \(\exp(J)\)
 

 

 
-

-
3.4.1.2 Compute

+

+
3.4.1.2 Compute

 

-

 
 
 

 
 

+
@@ -7565,8 +7565,8 @@ Value of the total Jastrow factor: \(\exp(J)\)
 
 
-

-
3.4.1.3 Test

+

+
3.4.1.3 Test

 

 

 
printf("Total Jastrow value\n");
@@ -7606,8 +7606,8 @@ rc = qmckl_check(context,
 

 

 
-

-
3.4.2 Derivatives

+

+
3.4.2 Derivatives

 

 

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

 

 
-

-
3.4.2.1 Get

+

+
3.4.2.1 Get

 

 

 
qmckl_exit_code
@@ -7634,7 +7634,7 @@ Gradients and Laplacian of the total Jastrow factor:
 

 
 
    
-
  1. Fortran interface
    
+
  2. Fortran interface
    
 
    
 
    
 
    interface
@@ -7655,10 +7655,10 @@ Gradients and Laplacian of the total Jastrow factor:
 

 

 
-

-
3.4.2.2 Compute

+

+
3.4.2.2 Compute

 

-

 
 
 

 

+
@@ -7849,8 +7849,8 @@ Gradients and Laplacian of the total Jastrow factor:
 
 
-

-
3.4.2.3 Test

+

+
3.4.2.3 Test

 

 

 
printf("Total Jastrow derivatives\n");
@@ -7905,7 +7905,7 @@ rc = qmckl_check(context,
 

 

 
Author: TREX CoE

-
Created: 2023-11-29 Wed 20:47

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

 
Validate

 

 
diff --git a/qmckl_local_energy.html b/qmckl_local_energy.html
index 1d49739..ec5c23e 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 @@ for the JavaScript code in this tag.
 
Table of Contents

 

 

 

 
-

-
1 Context

+

+
1 Context

 

 

 The following arrays are stored in the context:
@@ -466,8 +466,8 @@ Computed data:
 

 
 
 

 

 

 
-

-
1.1 Data structure

+

+
1.1 Data structure

 

 

 
typedef struct qmckl_local_energy_struct {
@@ -501,8 +501,8 @@ this mechanism.
 

 

 
-

-
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 @@ function returns true.
 

 

 
-

-
2 Computation

+

+
2 Computation

 

 

-

-
2.1 Kinetic energy

+

+
2.1 Kinetic energy

 

 

 Where the kinetic energy is given as:
@@ -546,8 +546,8 @@ case is given as follows:
 

 

 
-

-
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 @@ case is given as follows:
 

 

 
-

-
2.1.2 Provide

+

+
2.1.2 Provide

 

 
-

-
2.1.3 Compute kinetic enregy

+

+
2.1.3 Compute kinetic enregy

 

-
+
@@ -792,12 +792,12 @@ case is given as follows:
 
 
-

-
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 @@ contributions.
 

 

 
-

-
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 @@ contributions.
 

 

 
-

-
2.2.2 Provide

+

+
2.2.2 Provide

 

 
-

-
2.2.3 Compute potential enregy

+

+
2.2.3 Compute potential enregy

 

-

 
 
 

 

+
@@ -977,12 +977,12 @@ contributions.
 
 
-

-
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 @@ E_L = KE + PE
 

 
 
-

-
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 @@ E_L = KE + PE
 

 

 
-

-
2.3.2 Provide

+

+
2.3.2 Provide

 

 
-

-
2.3.3 Compute local enregy

+

+
2.3.3 Compute local enregy

 

-

 
 
 

 

+
@@ -1109,12 +1109,12 @@ E_L = KE + PE
 
 
-

-
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 @@ with the determinant of the wavefunction.
 

 

 
-

-
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 @@ with the determinant of the wavefunction.
 

 

 
-

-
2.4.2 Provide

+

+
2.4.2 Provide

 

 
-

-
2.4.3 Compute drift vector

+

+
2.4.3 Compute drift vector

 

-

 
 
 

 

+
@@ -1366,15 +1366,15 @@ with the determinant of the wavefunction.
 
 
-

-
2.4.4 Test

+

+
2.4.4 Test

 

 

 
Author: TREX CoE

-
Created: 2023-11-29 Wed 20:47

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

 
Validate

 

diff --git a/qmckl_memory.html b/qmckl_memory.html
index 7275978..db3eb5f 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 @@ for the JavaScript code in this tag.
 
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 @@ array, and the number of allocated blocks.
 

 

 
-

-
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 @@ passing an instance of a qmckl_memory_info_struct.
 

 

 
-

-
3 Allocation/deallocation functions

+

+
3 Allocation/deallocation functions

 

 

 Memory allocation inside the library should be done with
@@ -645,8 +645,8 @@ successful deallocation of the memory block.
 

 

 

-

-
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 @@ rc = qmckl_context_destroy(context);
 

 

 
Author: TREX CoE

-
Created: 2023-11-29 Wed 20:46

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

 
Validate

 

 
diff --git a/qmckl_mo.html b/qmckl_mo.html
index d31e1c0..6c16d60 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 @@ for the JavaScript code in this tag.
 
Table of Contents

 

 
 

 

 
-

-
1 Context

+

+
1 Context

 

 

 The following arrays are stored in the context:
@@ -490,8 +490,8 @@ Computed data:
 

 
 
 

 
 
 
 
 
 
 
 
 
 
 

 

 
-

-
1.1 Data structure

+

+
1.1 Data structure

 

 

 
typedef struct qmckl_mo_basis_struct {
@@ -548,8 +548,8 @@ this mechanism.
 

 

 
-

-
1.2 Initialization functions

+

+
1.2 Initialization functions

 

 

 To set the basis set, all the following functions need to be
@@ -570,8 +570,8 @@ computed to accelerate the calculations.
 

 

 
-

-
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 @@ of the non-\(s\) AOs at the center.
 

 

 
-

-
1.4 Access functions

+

+
1.4 Access functions

 

 

 When all the data for the AOs have been provided, the following
@@ -600,13 +600,13 @@ function returns true.
 

 

 
-

-
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 @@ calculation. If the integer is non-zero, the MO will be kept.
 

 

 
-

-
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 @@ Uses the given array to compute the values.
 

 

 
-

-
2.2.2 Provide

+

+
2.2.2 Provide

 

 

 
qmckl_exit_code qmckl_provide_mo_basis_mo_value(qmckl_context context);
@@ -761,10 +761,10 @@ Uses the given array to compute the values.
 

 

 
-

-
2.2.3 Compute

+

+
2.2.3 Compute

 

-
+
@@ -919,8 +919,8 @@ matrix multiplication instead of a dgemm, as exposed in
 
 
-

-
2.2.4 HPC version

+

+
2.2.4 HPC version

 

 

 
#ifdef HAVE_HPC
@@ -947,8 +947,8 @@ matrix multiplication instead of a dgemm, as exposed in
 

 
 
-

-
2.2.4.1 Single-precision

+

+
2.2.4.1 Single-precision

 

 

 
#ifdef HAVE_HPC
@@ -995,7 +995,6 @@ matrix multiplication instead of a dgemm, as exposed in
       double* restrict const vgl1  = &(mo_value[ipoint*mo_num]);
       const double* restrict avgl1 = &(ao_value[ipoint*ao_num]);
 
-    //  memset(vgl_sp, 0, mo_num*sizeof(float));
       float*   __attribute__((aligned(64))) vgl_sp = calloc((size_t) mo_num, sizeof(float));
       assert (vgl_sp != NULL);
 
@@ -1064,8 +1063,8 @@ matrix multiplication instead of a dgemm, as exposed in
 

 

 
-

-
2.2.4.2 Double-precision

+

+
2.2.4.2 Double-precision

 

 

 
#ifdef HAVE_HPC
@@ -1084,7 +1083,7 @@ matrix multiplication instead of a dgemm, as exposed in
 
   /* Don't compute polynomials when the radial part is zero. */
   const int precision = ctx->numprec.precision;
-  const bool single_precision = precision <= 23;
+  const bool single_precision = precision <= 24;
 
   if (single_precision) {
     return qmckl_compute_mo_basis_mo_value_hpc_sp (context,
@@ -1117,6 +1116,7 @@ matrix multiplication instead of a dgemm, as exposed in
       int64_t nidx=0;
       int64_t idx[ao_num];
       double  av1[ao_num];
+
       for (int64_t k=0 ; k<ao_num ; ++k) {
         if (avgl1[k] != 0.) {
           idx[nidx] = k;
@@ -1173,12 +1173,12 @@ matrix multiplication instead of a dgemm, as exposed in
 

 

 
-

-
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 @@ Uses the given array to compute the VGL.
 

 

 
-

-
2.3.2 Provide

+

+
2.3.2 Provide

 

 

 
qmckl_exit_code qmckl_provide_mo_basis_mo_vgl(qmckl_context context);
@@ -1287,10 +1287,10 @@ Uses the given array to compute the VGL.
 

 

 
-

-
2.3.3 Compute

+

+
2.3.3 Compute

 

-

 
 
 

 

+
@@ -1464,14 +1464,14 @@ matrix multiplication instead of a dgemm, as exposed in
 
 
-

-
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 @@ matrix multiplication instead of a dgemm, as exposed in
 
 
-

-
2.4.2 HPC version

+

+
2.4.2 HPC version

 

 

 
#ifdef HAVE_HPC
@@ -1851,14 +1851,14 @@ IVDEP
 

 

 
-

-
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 @@ IVDEP
 
 
-

-
2.5.2 HPC version

+

+
2.5.2 HPC version

 

 

 
#ifdef HAVE_HPC
@@ -2356,8 +2356,8 @@ IVDEP
 

 

 
-

-
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 @@ correct range.
 

 

 
-

-
2.6.1 Fortran interface

+

+
2.6.1 Fortran interface

 

 

 
-

-
2.7 Test

+

+
2.7 Test

 

 

 

 

 
Author: TREX CoE

-
Created: 2023-11-29 Wed 20:46

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

 
Validate

 

 
diff --git a/qmckl_nucleus.html b/qmckl_nucleus.html
index d18ab6c..9e5b705 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 @@ for the JavaScript code in this tag.
 
Table of Contents

 

 

 

 
-

-
1 Context

+

+
1 Context

 

 

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

 
 
 

 

 

 
-

-
1.1 Data structure

+

+
1.1 Data structure

 

 

 
typedef struct qmckl_nucleus_struct {
@@ -529,8 +529,8 @@ this mechanism.
 

 

 
-

-
1.2 Access functions

+

+
1.2 Access functions

 

 

 When all the data relative to nuclei have been set, the following
@@ -544,8 +544,8 @@ function returns true.
 

 

 
-

-
1.3 Initialization functions

+

+
1.3 Initialization functions

 

 

 To set the data relative to the nuclei in the context, the
@@ -591,8 +591,8 @@ are be given in atomic units.
 

 

 
-

-
1.4 Test

+

+
1.4 Test

 

 

 
const double*   nucl_charge   = chbrclf_charge;
@@ -661,8 +661,8 @@ rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
 

 

 
-

-
2 Computation

+

+
2 Computation

 

 

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

 

 
-

-
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 @@ current date is stored.
 

 

 
-

-
2.1.2 Compute

+

+
2.1.2 Compute

 

-
+
@@ -773,8 +773,8 @@ current date is stored.
 
 
-

-
2.1.3 Test

+

+
2.1.3 Test

 

 

 
/* Reference input data */
@@ -793,8 +793,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
 

 

 
-

-
2.2 Nuclear repulsion energy

+

+
2.2 Nuclear repulsion energy

 

 

 \[
@@ -803,8 +803,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
 

 

 
-

-
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 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
 

 

 
-

-
2.2.2 Compute

+

+
2.2.2 Compute

 

-

 
 
 

 

+
@@ -906,8 +906,8 @@ rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_n
 
 
-

-
2.2.3 Test

+

+
2.2.3 Test

 

 

 
/* Reference input data */
@@ -927,7 +927,7 @@ rc = qmckl_get_nucleus_repulsion(context, &rep);
 

 

 
Author: TREX CoE

-
Created: 2023-11-29 Wed 20:47

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

 
Validate

 

 
diff --git a/qmckl_numprec.html b/qmckl_numprec.html
index 6942b76..5b6d3d8 100644
--- a/qmckl_numprec.html
+++ b/qmckl_numprec.html
@@ -3,10 +3,10 @@
 "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
 
 
-
+
 
 
-Numerical precision
+‎