diff --git a/index.html b/index.html index f05846f..5844750 100644 --- a/index.html +++ b/index.html @@ -3,7 +3,7 @@ "http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd"> - + QMCkl source code documentation @@ -261,67 +261,67 @@ for the JavaScript code in this tag.

Table of Contents

-
-

1 Introduction

+
+

1 Introduction

The ultimate goal of QMCkl is to provide a high-performance @@ -348,8 +348,8 @@ compiled.

-
-

1.1 Language used

+
+

1.1 Language used

Fortran is one of the most common languages used by the community, @@ -373,8 +373,8 @@ justified.

-
-

1.2 Source code editing

+
+

1.2 Source code editing

Any text editor can be used to edit org-mode files. For a better @@ -409,8 +409,8 @@ And pandoc can convert multiple markdown formats into org-mode.

-
-

1.3 Writing in Fortran

+
+

1.3 Writing in Fortran

The Fortran source files should provide a C interface using @@ -428,8 +428,8 @@ For more guidelines on using Fortran to generate a C interface, see

-
-

1.4 Coding style

+
+

1.4 Coding style

To improve readability, we maintain a consistent coding style in @@ -448,8 +448,8 @@ Coding style can be automatically checked with -

1.5 Design of the library

+
+

1.5 Design of the library

The proposed API should allow the library to: @@ -465,8 +465,8 @@ functions (see below).

-
-

1.5.1 Naming conventions

+
+

1.5.1 Naming conventions

Use qmckl_ as a prefix for all exported functions and variables. @@ -491,8 +491,8 @@ form is allowed.

-
-

1.5.2 Application programming interface

+
+

1.5.2 Application programming interface

The application programming interface (API) is designed to be @@ -521,8 +521,8 @@ bindings in other languages in other repositories.

-
-

1.5.3 Global state

+
+

1.5.3 Global state

Global variables should be avoided in the library, because it is @@ -549,8 +549,8 @@ versions can be destroyed with qmckl_context_destroy.

-
-

1.5.4 Low-level functions

+
+

1.5.4 Low-level functions

Low-level functions are very simple functions which are leaves of @@ -565,8 +565,8 @@ if they need temporary memory it should be provided in input.

-
-

1.5.5 High-level functions

+
+

1.5.5 High-level functions

High-level functions are at the top of the function call tree. @@ -584,8 +584,8 @@ the context variable.

-
-

1.5.6 Numerical precision

+
+

1.5.6 Numerical precision

The number of bits of precision required for a function should be @@ -599,8 +599,8 @@ variable.

-
-

1.6 Algorithms

+
+

1.6 Algorithms

Reducing the scaling of an algorithm usually implies also reducing @@ -613,8 +613,8 @@ implemented adapted to different problem sizes.

-
-

1.7 Rules for the API

+
+

1.7 Rules for the API

  • stdint should be used for integers (int32_t, int64_t)
    • @@ -626,12 +626,12 @@ implemented adapted to different problem sizes.
-
-

2 Documentation

+
+

2 Documentation

-
-

2.1 qmckl.h header file

+
+

2.1 qmckl.h header file

This file produces the qmckl.h header file, which is to be included @@ -643,12 +643,12 @@ We also create here the qmckl_f.f90 which is the Fortran interface

-
-

2.1.1 Constants

+
+

2.1.1 Constants

    -
  1. Success/failure
    +
  2. Success/failure

    These are the codes returned by the functions to indicate success @@ -673,7 +673,7 @@ or failure. All such functions should have as a return type qmckl_exit_cod

    3. -
  3. Precision-related constants
    +
  4. Precision-related constants

    Controlling numerical precision enables optimizations. Here, the @@ -697,8 +697,8 @@ range are defined.

-
-

2.2 Memory management

+
+

2.2 Memory management

We override the allocation functions to enable the possibility of @@ -714,8 +714,8 @@ optimized libraries to fine-tune the memory allocation.

-
-

2.2.1 qmckl_malloc

+
+

2.2.1 qmckl_malloc

Memory allocation function, letting the library choose how the @@ -740,7 +740,7 @@ memory will be allocated, and a pointer is returned to the user.

    -
  1. Source
    +
  2. Source
    void* qmckl_malloc(const qmckl_context ctx, const size_t size) {
@@ -758,8 +758,8 @@ memory will be allocated, and a pointer is returned to the user.
-
-

2.2.2 qmckl_free

+
+

2.2.2 qmckl_free

void qmckl_free(void *ptr);
@@ -777,7 +777,7 @@ memory will be allocated, and a pointer is returned to the user.
    -
  1. Source
    +
  2. Source
    void qmckl_free(void *ptr) {
@@ -790,8 +790,8 @@ memory will be allocated, and a pointer is returned to the user.
-
-

2.3 Context

+
+

2.3 Context

This file is written in C because it is more natural to express the @@ -807,8 +807,8 @@ context in C than in Fortran.

-
-

2.3.1 Context

+
+

2.3.1 Context

The context variable is a handle for the state of the library, and @@ -826,7 +826,7 @@ A value of 0 for the context is equivalent to a NULL pointer.

    -
  1. Basis set data structure
    +
  2. Basis set data structure

    Data structure for the info related to the atomic orbitals @@ -852,7 +852,7 @@ basis set.

    3. -
  3. Source
    +
  4. Source

    The tag is used internally to check if the memory domain pointed @@ -885,7 +885,7 @@ by a pointer is a valid context.

    5. -
  5. qmckl_context_check
    +
  6. qmckl_context_check

    Checks if the domain pointed by the pointer is a valid context. @@ -900,7 +900,7 @@ otherwise.

      -
    1. Source
      +
    2. Source
      qmckl_context qmckl_context_check(const qmckl_context context) {
@@ -920,7 +920,7 @@ otherwise.
    7. -
  7. qmckl_context_create
    +
  8. qmckl_context_create

    To create a new context, use qmckl_context_create(). @@ -939,7 +939,7 @@ Returns 0 upon failure to allocate the internal data structure

      -
    1. Source
      +
    2. Source
      qmckl_context qmckl_context_create() {
@@ -963,7 +963,7 @@ Returns 0 upon failure to allocate the internal data structure
      3. -
    3. Fortran interface
      +
    4. Fortran interface
      interface
@@ -978,7 +978,7 @@ Returns 0 upon failure to allocate the internal data structure
    9. -
  9. qmckl_context_copy
    +
  10. qmckl_context_copy

    This function makes a shallow copy of the current context. @@ -999,7 +999,7 @@ for the new context

      -
    1. Source
      +
    2. Source
      qmckl_context qmckl_context_copy(const qmckl_context context) {
@@ -1032,7 +1032,7 @@ for the new context
      3. -
    3. Fortran interface
      +
    4. Fortran interface
      interface
@@ -1048,7 +1048,7 @@ for the new context
    11. -
  11. qmckl_context_previous
    +
  12. qmckl_context_previous

    Returns the previous context @@ -1068,7 +1068,7 @@ Returns 0 for the 0-valued context

      -
    1. Source
      +
    2. Source
      qmckl_context qmckl_context_previous(const qmckl_context context) {
@@ -1086,7 +1086,7 @@ Returns 0 for the 0-valued context
      3. -
    3. Fortran interface
      +
    4. Fortran interface
      interface
@@ -1102,7 +1102,7 @@ Returns 0 for the 0-valued context
    13. -
  13. qmckl_context_destroy
    +
  14. qmckl_context_destroy

    Destroys the current context, leaving the ancestors untouched. @@ -1121,7 +1121,7 @@ Destroys the current context, leaving the ancestors untouched.

      -
    1. Source
      +
    2. Source
      qmckl_exit_code qmckl_context_destroy(const qmckl_context context) {
@@ -1141,7 +1141,7 @@ Destroys the current context, leaving the ancestors untouched.
      3. -
    3. Fortran interface
      +
    4. Fortran interface
      interface
@@ -1159,8 +1159,8 @@ Destroys the current context, leaving the ancestors untouched.
-
-

2.3.2 Basis set

+
+

2.3.2 Basis set

For H2 with the following basis set, @@ -1208,7 +1208,7 @@ COEFFICIENT = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,

    -
  1. qmckl_context_update_ao_basis
    +
  2. qmckl_context_update_ao_basis

    Updates the data describing the AO basis set into the context. @@ -1288,7 +1288,7 @@ Updates the data describing the AO basis set into the context.

      -
    1. Source
      +
    2. Source
      qmckl_exit_code
@@ -1407,7 +1407,7 @@ Updates the data describing the AO basis set into the context.
      3. -
    3. Fortran interface
      +
    4. Fortran interface
      interface
@@ -1433,11 +1433,11 @@ Updates the data describing the AO basis set into the context.
      5. -
    5. TODO Test
      6. +
    6. TODO Test
    3. -
  3. qmckl_context_set_ao_basis
    +
  4. qmckl_context_set_ao_basis

    Sets the data describing the AO basis set into the context. @@ -1517,7 +1517,7 @@ Sets the data describing the AO basis set into the context.

      -
    1. Source
      +
    2. Source
      qmckl_context
@@ -1546,7 +1546,7 @@ Sets the data describing the AO basis set into the context.
      3. -
    3. Fortran interface
      +
    4. Fortran interface
      interface
@@ -1572,14 +1572,14 @@ Sets the data describing the AO basis set into the context.
      5. -
    5. TODO Test
      6. +
    6. TODO Test
-
-

2.3.3 Precision

+
+

2.3.3 Precision

The following functions set and get the expected required @@ -1596,7 +1596,7 @@ integer. The update functions return QMCKL_SUCCESS or

    -
  1. qmckl_context_update_precision
    +
  2. qmckl_context_update_precision

    Modifies the parameter for the numerical precision in a given context. @@ -1608,7 +1608,7 @@ Modifies the parameter for the numerical precision in a given context.

      -
    1. Source
      +
    2. Source
      qmckl_exit_code qmckl_context_update_precision(const qmckl_context context, const int precision) {
@@ -1627,7 +1627,7 @@ Modifies the parameter for the numerical precision in a given context.
      3. -
    3. Fortran interface
      +
    4. Fortran interface
      interface
@@ -1643,7 +1643,7 @@ Modifies the parameter for the numerical precision in a given context.
    3. -
  3. qmckl_context_update_range
    +
  4. qmckl_context_update_range

    Modifies the parameter for the numerical range in a given context. @@ -1655,7 +1655,7 @@ Modifies the parameter for the numerical range in a given context.

      -
    1. Source
      +
    2. Source
      qmckl_exit_code qmckl_context_update_range(const qmckl_context context, const int range) {
@@ -1674,7 +1674,7 @@ Modifies the parameter for the numerical range in a given context.
      3. -
    3. Fortran interface
      +
    4. Fortran interface
      interface
@@ -1690,7 +1690,7 @@ Modifies the parameter for the numerical range in a given context.
    5. -
  5. qmckl_context_set_precision
    +
  6. qmckl_context_set_precision

    Returns a copy of the context with a different precision parameter. @@ -1702,7 +1702,7 @@ Returns a copy of the context with a different precision parameter.

      -
    1. Source
      +
    2. Source
      qmckl_context qmckl_context_set_precision(const qmckl_context context, const int precision) {
@@ -1718,7 +1718,7 @@ Returns a copy of the context with a different precision parameter.
      3. -
    3. Fortran interface
      +
    4. Fortran interface
      interface
@@ -1734,7 +1734,7 @@ Returns a copy of the context with a different precision parameter.
    7. -
  7. qmckl_context_set_range
    +
  8. qmckl_context_set_range

    Returns a copy of the context with a different precision parameter. @@ -1746,7 +1746,7 @@ Returns a copy of the context with a different precision parameter.

      -
    1. Source
      +
    2. Source
      qmckl_context qmckl_context_set_range(const qmckl_context context, const int range) {
@@ -1762,7 +1762,7 @@ Returns a copy of the context with a different precision parameter.
      3. -
    3. Fortran interface
      +
    4. Fortran interface
      interface
@@ -1779,7 +1779,7 @@ Returns a copy of the context with a different precision parameter.
    9. -
  9. qmckl_context_get_precision
    +
  10. qmckl_context_get_precision

    Returns the value of the numerical precision in the context @@ -1791,7 +1791,7 @@ Returns the value of the numerical precision in the context

      -
    1. Source
      +
    2. Source
      int qmckl_context_get_precision(const qmckl_context context) {
@@ -1803,7 +1803,7 @@ Returns the value of the numerical precision in the context
      3. -
    3. Fortran interface
      +
    4. Fortran interface
      interface
@@ -1818,7 +1818,7 @@ Returns the value of the numerical precision in the context
    11. -
  11. qmckl_context_get_range
    +
  12. qmckl_context_get_range

    Returns the value of the numerical range in the context @@ -1830,7 +1830,7 @@ Returns the value of the numerical range in the context

      -
    1. Source
      +
    2. Source
      int qmckl_context_get_range(const qmckl_context context) {
@@ -1842,7 +1842,7 @@ Returns the value of the numerical range in the context
      3. -
    3. Fortran interface
      +
    4. Fortran interface
      interface
@@ -1858,7 +1858,7 @@ Returns the value of the numerical range in the context
    13. -
  13. qmckl_context_get_epsilon
    +
  14. qmckl_context_get_epsilon

    Returns \(\epsilon = 2^{1-n}\) where n is the precision @@ -1870,7 +1870,7 @@ Returns \(\epsilon = 2^{1-n}\) where n is the precision

      -
    1. Source
      +
    2. Source
      double qmckl_context_get_epsilon(const qmckl_context context) {
@@ -1882,7 +1882,7 @@ Returns \(\epsilon = 2^{1-n}\) where n is the precision
      3. -
    3. Fortran interface
      +
    4. Fortran interface
      interface
@@ -1900,8 +1900,8 @@ Returns \(\epsilon = 2^{1-n}\) where n is the precision
-
-

2.4 Computation of distances

+
+

2.4 Computation of distances

Function for the computation of distances between particles. @@ -1917,12 +1917,12 @@ Function for the computation of distances between particles.

-
-

2.4.1 Squared distance

+
+

2.4.1 Squared distance

    -
  1. qmckl_distance_sq
    +
  2. qmckl_distance_sq

    Computes the matrix of the squared distances between all pairs of @@ -1934,7 +1934,7 @@ points in two sets, one point within each set:

      -
    1. Arguments
      +
    2. Arguments
      @@ -2017,7 +2017,7 @@ points in two sets, one point within each set: -
    3. Requirements
      +
    4. Requirements
      • context is not 0
        • @@ -2035,7 +2035,7 @@ points in two sets, one point within each set:
      5. -
    5. Performance
      +
    6. Performance

      This function might be more efficient when A and B are @@ -2054,7 +2054,7 @@ transposed.

      7. -
    7. Source
      +
    8. Source
      integer function qmckl_distance_sq_f(context, transa, transb, m, n, A, LDA, B, LDB, C, LDC) result(info)
@@ -2190,8 +2190,8 @@ transposed.
      -
      -

      2.5 Atomic Orbitals

      +
      +

      2.5 Atomic Orbitals

      This files contains all the routines for the computation of the @@ -2208,8 +2208,8 @@ values, gradients and Laplacian of the atomic basis functions.

      -
      -

      2.5.1 Polynomials

      +
      +

      2.5.1 Polynomials

      \[ @@ -2236,7 +2236,7 @@ values, gradients and Laplacian of the atomic basis functions.

        -
      1. qmckl_ao_power
        +
      2. qmckl_ao_power

        Computes all the powers of the n input data up to the given @@ -2249,7 +2249,7 @@ maximum value given in input for each of the \(n\) points:

          -
        1. Arguments
          +
        2. Arguments
      9. @@ -2302,7 +2302,7 @@ maximum value given in input for each of the \(n\) points: -
    9. Requirements
      +
    10. Requirements
      • context is not 0
        • @@ -2315,7 +2315,7 @@ maximum value given in input for each of the \(n\) points:
      11. -
    11. Header
      +
    12. Header
      qmckl_exit_code qmckl_ao_power(const qmckl_context context,
@@ -2327,7 +2327,7 @@ maximum value given in input for each of the \(n\) points:
      13. -
    13. Source
      +
    14. Source
      integer function qmckl_ao_power_f(context, n, X, LMAX, P, ldp) result(info)
@@ -2369,7 +2369,7 @@ maximum value given in input for each of the \(n\) points:
      15. -
    15. qmckl_ao_polynomial_vgl
      +
    16. qmckl_ao_polynomial_vgl

      Computes the values, gradients and Laplacians at a given point of @@ -2378,7 +2378,7 @@ all polynomials with an angular momentum up to lmax.

        -
      1. Arguments
        +
      2. Arguments
      17. @@ -2449,7 +2449,7 @@ all polynomials with an angular momentum up to lmax. -
    17. Requirements
      +
    18. Requirements
      • context is not 0
        • @@ -2474,7 +2474,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
      19. -
    19. Error codes
      +
    20. Error codes
      21. @@ -2509,7 +2509,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz" -
    21. Header
      +
    22. Header
      qmckl_exit_code qmckl_ao_polynomial_vgl(const qmckl_context context,
@@ -2522,7 +2522,7 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
      23. -
    23. Source
      +
    24. Source
      integer function qmckl_ao_polynomial_vgl_f(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info)
@@ -2660,12 +2660,12 @@ For example, with a=0, b=2 and c=1 the string is "yyz"
      25. -
      -

      2.5.2 Gaussian basis functions

      +
      +

      2.5.2 Gaussian basis functions

        -
      1. qmckl_ao_gaussian_vgl
        +
      2. qmckl_ao_gaussian_vgl

        Computes the values, gradients and Laplacians at a given point of @@ -2682,7 +2682,7 @@ Computes the values, gradients and Laplacians at a given point of

          -
        1. Arguments
          +
        2. Arguments
      @@ -2741,7 +2741,7 @@ Computes the values, gradients and Laplacians at a given point of -
    25. Requirements
      +
    26. Requirements
      • context is not 0
        • @@ -2756,7 +2756,7 @@ Computes the values, gradients and Laplacians at a given point of
      27. -
    27. Header
      +
    28. Header
      qmckl_exit_code qmckl_ao_gaussian_vgl(const qmckl_context context,
@@ -2768,7 +2768,7 @@ Computes the values, gradients and Laplacians at a given point of
      29. -
    29. Source
      +
    30. Source
      integer function qmckl_ao_gaussian_vgl_f(context, X, R, n, A, VGL, ldv) result(info)
@@ -2840,14 +2840,14 @@ Computes the values, gradients and Laplacians at a given point of
      -
      -

      2.5.3 TODO Slater basis functions

      +
      +

      2.5.3 TODO Slater basis functions

      -
      -

      3 Acknowledgments

      +
      +

      3 Acknowledgments

      euflag.jpg @@ -2857,7 +2857,7 @@ Computes the values, gradients and Laplacians at a given point of

      -

      Created: 2020-12-03 Thu 18:00

      +

      Created: 2020-12-24 Thu 16:49

      Validate