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commit
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@ -3,7 +3,7 @@
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<head>
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<!-- 2021-05-12 Wed 00:42 -->
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<!-- 2021-05-12 Wed 00:49 -->
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<meta name="viewport" content="width=device-width, initial-scale=1" />
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<title>QMCkl source code documentation</title>
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@ -349,7 +349,7 @@ and bug reports should be submitted at
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</div>
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<div id="postamble" class="status">
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<p class="author">Author: TREX CoE</p>
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<p class="date">Created: 2021-05-12 Wed 00:42</p>
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<p class="date">Created: 2021-05-12 Wed 00:49</p>
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Normal file
972
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|
||||
/* font-lock-keyword-face */
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
}
|
||||
.org-link {
|
||||
/* link */
|
||||
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|
||||
text-decoration: underline;
|
||||
}
|
||||
.org-link-visited {
|
||||
/* link-visited */
|
||||
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|
||||
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|
||||
}
|
||||
.org-match {
|
||||
/* match */
|
||||
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|
||||
}
|
||||
.org-menu {
|
||||
}
|
||||
.org-message-cited-text {
|
||||
/* message-cited-text */
|
||||
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|
||||
}
|
||||
.org-message-header-cc {
|
||||
/* message-header-cc */
|
||||
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|
||||
}
|
||||
.org-message-header-name {
|
||||
/* message-header-name */
|
||||
color: #6495ed;
|
||||
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|
||||
.org-message-header-newsgroups {
|
||||
/* message-header-newsgroups */
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
/* message-header-other */
|
||||
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|
||||
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|
||||
.org-message-header-subject {
|
||||
/* message-header-subject */
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
/* message-header-to */
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
/* message-header-xheader */
|
||||
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|
||||
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|
||||
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|
||||
/* message-mml */
|
||||
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|
||||
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|
||||
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|
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/* message-separator */
|
||||
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|
||||
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|
||||
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|
||||
/* minibuffer-prompt */
|
||||
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|
||||
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|
||||
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|
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/* mm-uu-extract */
|
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|
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|
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|
||||
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|
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/* mode-line */
|
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|
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|
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|
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|
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/* mode-line-buffer-id */
|
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|
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|
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|
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|
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|
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/* mode-line-inactive */
|
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|
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|
||||
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|
||||
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|
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/* mouse */
|
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|
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|
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|
||||
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|
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.org-next-error {
|
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/* next-error */
|
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|
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|
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|
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/* nobreak-space */
|
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|
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|
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|
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|
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/* org-agenda-date */
|
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|
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|
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.org-org-agenda-date-weekend {
|
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/* org-agenda-date-weekend */
|
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|
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|
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|
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|
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/* org-agenda-restriction-lock */
|
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|
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|
||||
.org-org-agenda-structure {
|
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/* org-agenda-structure */
|
||||
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|
||||
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|
||||
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|
||||
/* org-archived */
|
||||
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|
||||
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|
||||
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|
||||
/* org-code */
|
||||
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|
||||
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|
||||
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|
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/* org-column */
|
||||
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|
||||
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|
||||
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|
||||
/* org-column-title */
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
.org-org-date {
|
||||
/* org-date */
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
/* org-done */
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
/* org-drawer */
|
||||
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|
||||
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|
||||
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|
||||
/* org-ellipsis */
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
/* org-formula */
|
||||
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|
||||
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|
||||
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|
||||
/* org-headline-done */
|
||||
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|
||||
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|
||||
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|
||||
/* org-hide */
|
||||
color: #e5e5e5;
|
||||
}
|
||||
.org-org-latex-and-export-specials {
|
||||
/* org-latex-and-export-specials */
|
||||
color: #8b4513;
|
||||
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|
||||
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|
||||
/* org-level-1 */
|
||||
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|
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|
||||
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|
||||
/* org-level-2 */
|
||||
color: #b8860b;
|
||||
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|
||||
.org-org-level-3 {
|
||||
/* org-level-3 */
|
||||
color: #a020f0;
|
||||
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|
||||
.org-org-level-4 {
|
||||
/* org-level-4 */
|
||||
color: #b22222;
|
||||
}
|
||||
.org-org-level-5 {
|
||||
/* org-level-5 */
|
||||
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|
||||
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|
||||
.org-org-level-6 {
|
||||
/* org-level-6 */
|
||||
color: #5f9ea0;
|
||||
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|
||||
.org-org-level-7 {
|
||||
/* org-level-7 */
|
||||
color: #da70d6;
|
||||
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|
||||
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|
||||
/* org-level-8 */
|
||||
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|
||||
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|
||||
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|
||||
/* org-link */
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
/* org-scheduled-previously */
|
||||
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|
||||
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|
||||
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|
||||
/* org-scheduled-today */
|
||||
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|
||||
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|
||||
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|
||||
/* org-sexp-date */
|
||||
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|
||||
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|
||||
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|
||||
/* org-special-keyword */
|
||||
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|
||||
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|
||||
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|
||||
/* org-table */
|
||||
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|
||||
}
|
||||
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|
||||
/* org-tag */
|
||||
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|
||||
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|
||||
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|
||||
/* org-target */
|
||||
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|
||||
}
|
||||
.org-org-time-grid {
|
||||
/* org-time-grid */
|
||||
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|
||||
}
|
||||
.org-org-todo {
|
||||
/* org-todo */
|
||||
color: #ff0000;
|
||||
}
|
||||
.org-org-upcoming-deadline {
|
||||
/* org-upcoming-deadline */
|
||||
color: #b22222;
|
||||
}
|
||||
.org-org-verbatim {
|
||||
/* org-verbatim */
|
||||
color: #7f7f7f;
|
||||
text-decoration: underline;
|
||||
}
|
||||
.org-org-warning {
|
||||
/* org-warning */
|
||||
color: #ff0000;
|
||||
font-weight: bold;
|
||||
}
|
||||
.org-outline-1 {
|
||||
/* outline-1 */
|
||||
color: #0000ff;
|
||||
}
|
||||
.org-outline-2 {
|
||||
/* outline-2 */
|
||||
color: #b8860b;
|
||||
}
|
||||
.org-outline-3 {
|
||||
/* outline-3 */
|
||||
color: #a020f0;
|
||||
}
|
||||
.org-outline-4 {
|
||||
/* outline-4 */
|
||||
color: #b22222;
|
||||
}
|
||||
.org-outline-5 {
|
||||
/* outline-5 */
|
||||
color: #228b22;
|
||||
}
|
||||
.org-outline-6 {
|
||||
/* outline-6 */
|
||||
color: #5f9ea0;
|
||||
}
|
||||
.org-outline-7 {
|
||||
/* outline-7 */
|
||||
color: #da70d6;
|
||||
}
|
||||
.org-outline-8 {
|
||||
/* outline-8 */
|
||||
color: #bc8f8f;
|
||||
}
|
||||
.outline-text-1, .outline-text-2, .outline-text-3, .outline-text-4, .outline-text-5, .outline-text-6 {
|
||||
/* Add more spacing between section. Padding, so that folding with org-info.js works as expected. */
|
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|
||||
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|
||||
|
||||
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|
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/* font-lock-preprocessor-face */
|
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|
||||
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|
||||
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|
||||
/* query-replace */
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
/* font-lock-regexp-grouping-backslash */
|
||||
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|
||||
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|
||||
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|
||||
/* font-lock-regexp-grouping-construct */
|
||||
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|
||||
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|
||||
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|
||||
/* region */
|
||||
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|
||||
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|
||||
.org-rmail-highlight {
|
||||
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|
||||
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|
||||
/* scroll-bar */
|
||||
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|
||||
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|
||||
.org-secondary-selection {
|
||||
/* secondary-selection */
|
||||
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|
||||
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|
||||
.org-shadow {
|
||||
/* shadow */
|
||||
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|
||||
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|
||||
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|
||||
/* show-paren-match */
|
||||
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|
||||
}
|
||||
.org-show-paren-mismatch {
|
||||
/* show-paren-mismatch */
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
/* font-lock-string-face */
|
||||
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|
||||
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|
||||
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|
||||
/* texinfo-heading */
|
||||
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|
||||
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|
||||
.org-tool-bar {
|
||||
/* tool-bar */
|
||||
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|
||||
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|
||||
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|
||||
.org-tooltip {
|
||||
/* tooltip */
|
||||
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|
||||
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|
||||
}
|
||||
.org-trailing-whitespace {
|
||||
/* trailing-whitespace */
|
||||
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|
||||
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|
||||
.org-type {
|
||||
/* font-lock-type-face */
|
||||
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|
||||
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|
||||
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|
||||
/* underline */
|
||||
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|
||||
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|
||||
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|
||||
/* font-lock-variable-name-face */
|
||||
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|
||||
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|
||||
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|
||||
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|
||||
.org-vertical-border {
|
||||
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|
||||
.org-warning {
|
||||
/* font-lock-warning-face */
|
||||
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|
||||
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|
||||
}
|
||||
.rss_box {}
|
||||
.rss_title, rss_title a {}
|
||||
.rss_items {}
|
||||
.rss_item a:link, .rss_item a:visited, .rss_item a:active {}
|
||||
.rss_item a:hover {}
|
||||
.rss_date {}
|
||||
|
||||
pre.src {
|
||||
position: static;
|
||||
overflow: visible;
|
||||
padding-top: 1.2em;
|
||||
}
|
||||
|
||||
label.org-src-name {
|
||||
font-size: 80%;
|
||||
font-style: italic;
|
||||
}
|
||||
|
||||
#show_source {margin: 0; padding: 0;}
|
||||
|
||||
#postamble {
|
||||
font-size: 75%;
|
||||
min-width: 700px;
|
||||
max-width: 80%;
|
||||
line-height: 14pt;
|
||||
margin-left: 20px;
|
||||
margin-top: 10px;
|
||||
padding: .2em;
|
||||
background-color: #ffffff;
|
||||
z-index: -1000;
|
||||
}
|
||||
|
||||
|
||||
} /* END OF @media all */
|
||||
|
||||
@media screen
|
||||
{
|
||||
#table-of-contents {
|
||||
position: fixed;
|
||||
margin-top: 105px;
|
||||
float: right;
|
||||
border: 1px solid #red;
|
||||
max-width: 50%;
|
||||
overflow: auto;
|
||||
}
|
||||
} /* END OF @media screen */
|
||||
102
qmckl.html
102
qmckl.html
|
|
@ -3,7 +3,7 @@
|
|||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-05-12 Wed 00:42 -->
|
||||
<!-- 2021-05-12 Wed 00:49 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Introduction</title>
|
||||
|
|
@ -333,30 +333,30 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org76427f2">1. Using QMCkl</a></li>
|
||||
<li><a href="#org8d9f71c">2. Developing in QMCkl</a>
|
||||
<li><a href="#org9e8a8e4">1. Using QMCkl</a></li>
|
||||
<li><a href="#orgdc104c9">2. Developing in QMCkl</a>
|
||||
<ul>
|
||||
<li><a href="#org938a85a">2.1. Literate programming</a></li>
|
||||
<li><a href="#orge533101">2.2. Source code editing</a></li>
|
||||
<li><a href="#org2cd41e7">2.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org13d5b7b">2.4. Coding rules</a></li>
|
||||
<li><a href="#orgb184f96">2.5. Design of the library</a></li>
|
||||
<li><a href="#org53598d4">2.6. Naming conventions</a></li>
|
||||
<li><a href="#org49bbf0f">2.7. Application programming interface</a></li>
|
||||
<li><a href="#org4fed300">2.8. Global state</a></li>
|
||||
<li><a href="#org654bf3b">2.9. Headers</a></li>
|
||||
<li><a href="#org504c2d4">2.10. Low-level functions</a></li>
|
||||
<li><a href="#orgc8b5916">2.11. High-level functions</a></li>
|
||||
<li><a href="#org4517983">2.12. Numerical precision</a></li>
|
||||
<li><a href="#orgac2412c">2.13. Algorithms</a></li>
|
||||
<li><a href="#orgd8a5e36">2.1. Literate programming</a></li>
|
||||
<li><a href="#org1e914fa">2.2. Source code editing</a></li>
|
||||
<li><a href="#org5ca0d48">2.3. Choice of the programming language</a></li>
|
||||
<li><a href="#org20f028c">2.4. Coding rules</a></li>
|
||||
<li><a href="#orgba054de">2.5. Design of the library</a></li>
|
||||
<li><a href="#org5b28fbe">2.6. Naming conventions</a></li>
|
||||
<li><a href="#org48eddf3">2.7. Application programming interface</a></li>
|
||||
<li><a href="#orgedcdfa2">2.8. Global state</a></li>
|
||||
<li><a href="#orgec2d4ec">2.9. Headers</a></li>
|
||||
<li><a href="#org45ba58e">2.10. Low-level functions</a></li>
|
||||
<li><a href="#org1206cb0">2.11. High-level functions</a></li>
|
||||
<li><a href="#org64a87c7">2.12. Numerical precision</a></li>
|
||||
<li><a href="#orga6911ac">2.13. Algorithms</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org76427f2" class="outline-2">
|
||||
<h2 id="org76427f2"><span class="section-number-2">1</span> Using QMCkl</h2>
|
||||
<div id="outline-container-org9e8a8e4" class="outline-2">
|
||||
<h2 id="org9e8a8e4"><span class="section-number-2">1</span> Using QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The <code>qmckl.h</code> header file installed in the <code>${prefix}/include</code> directory
|
||||
|
|
@ -385,12 +385,12 @@ Both files are located in the <code>include/</code> directory.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8d9f71c" class="outline-2">
|
||||
<h2 id="org8d9f71c"><span class="section-number-2">2</span> Developing in QMCkl</h2>
|
||||
<div id="outline-container-orgdc104c9" class="outline-2">
|
||||
<h2 id="orgdc104c9"><span class="section-number-2">2</span> Developing in QMCkl</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-org938a85a" class="outline-3">
|
||||
<h3 id="org938a85a"><span class="section-number-3">2.1</span> Literate programming</h3>
|
||||
<div id="outline-container-orgd8a5e36" class="outline-3">
|
||||
<h3 id="orgd8a5e36"><span class="section-number-3">2.1</span> Literate programming</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
In a traditional source code, most of the lines of source files of a program
|
||||
|
|
@ -435,8 +435,8 @@ interactively, in the same spirit as Jupyter notebooks.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge533101" class="outline-3">
|
||||
<h3 id="orge533101"><span class="section-number-3">2.2</span> Source code editing</h3>
|
||||
<div id="outline-container-org1e914fa" class="outline-3">
|
||||
<h3 id="org1e914fa"><span class="section-number-3">2.2</span> Source code editing</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
For a tutorial on literate programming with org-mode, follow <a href="http://www.howardism.org/Technical/Emacs/literate-programming-tutorial.html">this link</a>.
|
||||
|
|
@ -467,8 +467,8 @@ org-mode.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2cd41e7" class="outline-3">
|
||||
<h3 id="org2cd41e7"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
|
||||
<div id="outline-container-org5ca0d48" class="outline-3">
|
||||
<h3 id="org5ca0d48"><span class="section-number-3">2.3</span> Choice of the programming language</h3>
|
||||
<div class="outline-text-3" id="text-2-3">
|
||||
<p>
|
||||
Most of the codes of the <a href="https://trex-coe.eu">TREX CoE</a> are written in Fortran with some scripts in
|
||||
|
|
@ -516,8 +516,8 @@ For more guidelines on using Fortran to generate a C interface, see
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org13d5b7b" class="outline-3">
|
||||
<h3 id="org13d5b7b"><span class="section-number-3">2.4</span> Coding rules</h3>
|
||||
<div id="outline-container-org20f028c" class="outline-3">
|
||||
<h3 id="org20f028c"><span class="section-number-3">2.4</span> Coding rules</h3>
|
||||
<div class="outline-text-3" id="text-2-4">
|
||||
<p>
|
||||
The authors should follow the recommendations of the C99
|
||||
|
|
@ -535,8 +535,8 @@ Compliance can be checked with <code>cppcheck</code> as:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb184f96" class="outline-3">
|
||||
<h3 id="orgb184f96"><span class="section-number-3">2.5</span> Design of the library</h3>
|
||||
<div id="outline-container-orgba054de" class="outline-3">
|
||||
<h3 id="orgba054de"><span class="section-number-3">2.5</span> Design of the library</h3>
|
||||
<div class="outline-text-3" id="text-2-5">
|
||||
<p>
|
||||
The proposed API should allow the library to: deal with memory transfers
|
||||
|
|
@ -547,8 +547,8 @@ functions (see below).
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org53598d4" class="outline-3">
|
||||
<h3 id="org53598d4"><span class="section-number-3">2.6</span> Naming conventions</h3>
|
||||
<div id="outline-container-org5b28fbe" class="outline-3">
|
||||
<h3 id="org5b28fbe"><span class="section-number-3">2.6</span> Naming conventions</h3>
|
||||
<div class="outline-text-3" id="text-2-6">
|
||||
<p>
|
||||
To avoid namespace collisions, we use <code>qmckl_</code> as a prefix for all exported
|
||||
|
|
@ -573,8 +573,8 @@ form is allowed.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org49bbf0f" class="outline-3">
|
||||
<h3 id="org49bbf0f"><span class="section-number-3">2.7</span> Application programming interface</h3>
|
||||
<div id="outline-container-org48eddf3" class="outline-3">
|
||||
<h3 id="org48eddf3"><span class="section-number-3">2.7</span> Application programming interface</h3>
|
||||
<div class="outline-text-3" id="text-2-7">
|
||||
<p>
|
||||
In the C language, the number of bits used by the integer types can change
|
||||
|
|
@ -606,15 +606,15 @@ bindings in other languages in other repositories.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4fed300" class="outline-3">
|
||||
<h3 id="org4fed300"><span class="section-number-3">2.8</span> Global state</h3>
|
||||
<div id="outline-container-orgedcdfa2" class="outline-3">
|
||||
<h3 id="orgedcdfa2"><span class="section-number-3">2.8</span> Global state</h3>
|
||||
<div class="outline-text-3" id="text-2-8">
|
||||
<p>
|
||||
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 <a href="./qmckl_context.html"><code>context</code></a> variable, built by the library with the
|
||||
<code>qmckl_context_create</code> function. The <a id="org8f335f4">=context=</a> contains the global
|
||||
<code>qmckl_context_create</code> function. The <a id="org11e306f">=context=</a> contains the global
|
||||
state of the library, and is used as the first argument of many
|
||||
QMCkl functions.
|
||||
</p>
|
||||
|
|
@ -628,8 +628,8 @@ the state is done by setters and getters, prefixed by
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org654bf3b" class="outline-3">
|
||||
<h3 id="org654bf3b"><span class="section-number-3">2.9</span> Headers</h3>
|
||||
<div id="outline-container-orgec2d4ec" class="outline-3">
|
||||
<h3 id="orgec2d4ec"><span class="section-number-3">2.9</span> Headers</h3>
|
||||
<div class="outline-text-3" id="text-2-9">
|
||||
<p>
|
||||
A single <code>qmckl.h</code> header to be distributed by the library
|
||||
|
|
@ -717,8 +717,8 @@ and the types definitions should be written in the <code>*_f_type.f90</code> fil
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org504c2d4" class="outline-3">
|
||||
<h3 id="org504c2d4"><span class="section-number-3">2.10</span> Low-level functions</h3>
|
||||
<div id="outline-container-org45ba58e" class="outline-3">
|
||||
<h3 id="org45ba58e"><span class="section-number-3">2.10</span> Low-level functions</h3>
|
||||
<div class="outline-text-3" id="text-2-10">
|
||||
<p>
|
||||
Low-level functions are very simple functions which are leaves of
|
||||
|
|
@ -727,14 +727,14 @@ the function call tree (they don't call any other QMCkl function).
|
|||
|
||||
<p>
|
||||
These functions are <i>pure</i>, and unaware of the QMCkl
|
||||
<a href="#org8f335f4"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
<a href="#org11e306f"><code>context</code></a>. They are not allowed to allocate/deallocate memory, and
|
||||
if they need temporary memory it should be provided in input.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8b5916" class="outline-3">
|
||||
<h3 id="orgc8b5916"><span class="section-number-3">2.11</span> High-level functions</h3>
|
||||
<div id="outline-container-org1206cb0" class="outline-3">
|
||||
<h3 id="org1206cb0"><span class="section-number-3">2.11</span> High-level functions</h3>
|
||||
<div class="outline-text-3" id="text-2-11">
|
||||
<p>
|
||||
High-level functions are at the top of the function call tree.
|
||||
|
|
@ -747,27 +747,27 @@ temporary storage, to simplify the use of accelerators.
|
|||
<p>
|
||||
The high-level functions should be pure, unless the introduction
|
||||
of non-purity is justified. All the side effects should be made in
|
||||
the <a href="#org8f335f4"><code>context</code></a> variable.
|
||||
the <a href="#org11e306f"><code>context</code></a> variable.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org4517983" class="outline-3">
|
||||
<h3 id="org4517983"><span class="section-number-3">2.12</span> Numerical precision</h3>
|
||||
<div id="outline-container-org64a87c7" class="outline-3">
|
||||
<h3 id="org64a87c7"><span class="section-number-3">2.12</span> Numerical precision</h3>
|
||||
<div class="outline-text-3" id="text-2-12">
|
||||
<p>
|
||||
The number of bits of precision required for a function 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 <a href="#org8f335f4"><code>context</code></a>
|
||||
functions will use the precision specified in the <a href="#org11e306f"><code>context</code></a>
|
||||
variable.
|
||||
</p>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgac2412c" class="outline-3">
|
||||
<h3 id="orgac2412c"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div id="outline-container-orga6911ac" class="outline-3">
|
||||
<h3 id="orga6911ac"><span class="section-number-3">2.13</span> Algorithms</h3>
|
||||
<div class="outline-text-3" id="text-2-13">
|
||||
<p>
|
||||
Reducing the scaling of an algorithm usually implies also reducing
|
||||
|
|
@ -783,7 +783,7 @@ implemented adapted to different problem sizes.
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:42</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:49</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
|
|
|||
158
qmckl_ao.html
158
qmckl_ao.html
|
|
@ -3,7 +3,7 @@
|
|||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-05-12 Wed 00:42 -->
|
||||
<!-- 2021-05-12 Wed 00:49 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Atomic Orbitals</title>
|
||||
|
|
@ -333,52 +333,52 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orge4977a2">1. Context</a>
|
||||
<li><a href="#org8b183b3">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#orga8041f0">1.1. Data structure</a></li>
|
||||
<li><a href="#org6ce907b">1.2. Access functions</a></li>
|
||||
<li><a href="#org7cd38c8">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org90e6c6a">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
<li><a href="#org39c8c72">1.1. Data structure</a></li>
|
||||
<li><a href="#org7b0c7e7">1.2. Access functions</a></li>
|
||||
<li><a href="#org9537119">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgbaf3ce1">1.4. <span class="todo TODO">TODO</span> Fortran interfaces</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org91956aa">2. Polynomial part</a>
|
||||
<li><a href="#org0f3991e">2. Polynomial part</a>
|
||||
<ul>
|
||||
<li><a href="#orgb3195e2">2.1. Powers of \(x-X_i\)</a>
|
||||
<li><a href="#org1e684b2">2.1. Powers of \(x-X_i\)</a>
|
||||
<ul>
|
||||
<li><a href="#org063a7dd">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org5a35a3d">2.1.2. C Header</a></li>
|
||||
<li><a href="#orge6d12ba">2.1.3. Source</a></li>
|
||||
<li><a href="#orge87eed5">2.1.4. C interface</a></li>
|
||||
<li><a href="#org0571af2">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#orgd254cf5">2.1.6. Test</a></li>
|
||||
<li><a href="#org20f9b7e">2.1.1. Requirements</a></li>
|
||||
<li><a href="#org21ddde7">2.1.2. C Header</a></li>
|
||||
<li><a href="#org406561d">2.1.3. Source</a></li>
|
||||
<li><a href="#org4a3e132">2.1.4. C interface</a></li>
|
||||
<li><a href="#org9db56ae">2.1.5. Fortran interface</a></li>
|
||||
<li><a href="#org7538726">2.1.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org7f510d8">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<li><a href="#org3d3066c">2.2. Value, Gradient and Laplacian of a polynomial</a>
|
||||
<ul>
|
||||
<li><a href="#orgfa2f923">2.2.1. Requirements</a></li>
|
||||
<li><a href="#orgb28fb61">2.2.2. C Header</a></li>
|
||||
<li><a href="#org630c5cc">2.2.3. Source</a></li>
|
||||
<li><a href="#org3dc8938">2.2.4. C interface</a></li>
|
||||
<li><a href="#org6b5d005">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#orgab01214">2.2.6. Test</a></li>
|
||||
<li><a href="#orgd130ab5">2.2.1. Requirements</a></li>
|
||||
<li><a href="#org8871d7e">2.2.2. C Header</a></li>
|
||||
<li><a href="#org12851c4">2.2.3. Source</a></li>
|
||||
<li><a href="#org44ee97b">2.2.4. C interface</a></li>
|
||||
<li><a href="#org96aae8d">2.2.5. Fortran interface</a></li>
|
||||
<li><a href="#orga11b0a0">2.2.6. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org1b60376">3. Radial part</a>
|
||||
<li><a href="#org7b3069e">3. Radial part</a>
|
||||
<ul>
|
||||
<li><a href="#org93de93b">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#org6fe2e21">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#org28e101a">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
<li><a href="#org367009d">3.1. Gaussian basis functions</a></li>
|
||||
<li><a href="#org068df29">3.2. <span class="todo TODO">TODO</span> Slater basis functions</a></li>
|
||||
<li><a href="#org2eba372">3.3. <span class="todo TODO">TODO</span> Radial functions on a grid</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orge715f27">4. Combining radial and polynomial parts</a></li>
|
||||
<li><a href="#orgd2613c2">4. Combining radial and polynomial parts</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge4977a2" class="outline-2">
|
||||
<h2 id="orge4977a2"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org8b183b3" class="outline-2">
|
||||
<h2 id="org8b183b3"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following arrays are stored in the context:
|
||||
|
|
@ -503,8 +503,8 @@ coefficient = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421,
|
|||
</pre>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga8041f0" class="outline-3">
|
||||
<h3 id="orga8041f0"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org39c8c72" class="outline-3">
|
||||
<h3 id="org39c8c72"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_ao_basis_struct</span> {
|
||||
|
|
@ -533,8 +533,8 @@ struct is then initialized and <code>provided == true</code>.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6ce907b" class="outline-3">
|
||||
<h3 id="org6ce907b"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-org7b0c7e7" class="outline-3">
|
||||
<h3 id="org7b0c7e7"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data for the AOs have been provided, the following
|
||||
|
|
@ -548,8 +548,8 @@ function returns <code>true</code>.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7cd38c8" class="outline-3">
|
||||
<h3 id="org7cd38c8"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org9537119" class="outline-3">
|
||||
<h3 id="org9537119"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the basis set, all the following functions need to be
|
||||
|
|
@ -572,17 +572,17 @@ called. When
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org90e6c6a" class="outline-3">
|
||||
<h3 id="org90e6c6a"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
<div id="outline-container-orgbaf3ce1" class="outline-3">
|
||||
<h3 id="orgbaf3ce1"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Fortran interfaces</h3>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org91956aa" class="outline-2">
|
||||
<h2 id="org91956aa"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div id="outline-container-org0f3991e" class="outline-2">
|
||||
<h2 id="org0f3991e"><span class="section-number-2">2</span> Polynomial part</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orgb3195e2" class="outline-3">
|
||||
<h3 id="orgb3195e2"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div id="outline-container-org1e684b2" class="outline-3">
|
||||
<h3 id="org1e684b2"><span class="section-number-3">2.1</span> Powers of \(x-X_i\)</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
The <code>qmckl_ao_power</code> function computes all the powers of the <code>n</code>
|
||||
|
|
@ -594,7 +594,7 @@ the \(n\) points:
|
|||
\[ P_{ik} = X_i^k \]
|
||||
</p>
|
||||
|
||||
<table id="org2399203" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org0f5aae3" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -652,8 +652,8 @@ the \(n\) points:
|
|||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org063a7dd" class="outline-4">
|
||||
<h4 id="org063a7dd"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org20f9b7e" class="outline-4">
|
||||
<h4 id="org20f9b7e"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
|
|
@ -666,8 +666,8 @@ the \(n\) points:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org5a35a3d" class="outline-4">
|
||||
<h4 id="org5a35a3d"><span class="section-number-4">2.1.2</span> C Header</h4>
|
||||
<div id="outline-container-org21ddde7" class="outline-4">
|
||||
<h4 id="org21ddde7"><span class="section-number-4">2.1.2</span> C Header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_power</span> (
|
||||
|
|
@ -682,8 +682,8 @@ the \(n\) points:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge6d12ba" class="outline-4">
|
||||
<h4 id="orge6d12ba"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org406561d" class="outline-4">
|
||||
<h4 id="org406561d"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_power_f</span><span style="color: #000000; background-color: #ffffff;">(context, n, X, LMAX, P, ldp) result(info)</span>
|
||||
|
|
@ -734,15 +734,15 @@ the \(n\) points:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge87eed5" class="outline-4">
|
||||
<h4 id="orge87eed5"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
<div id="outline-container-org4a3e132" class="outline-4">
|
||||
<h4 id="org4a3e132"><span class="section-number-4">2.1.4</span> C interface</h4>
|
||||
</div>
|
||||
<div id="outline-container-org0571af2" class="outline-4">
|
||||
<h4 id="org0571af2"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org9db56ae" class="outline-4">
|
||||
<h4 id="org9db56ae"><span class="section-number-4">2.1.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd254cf5" class="outline-4">
|
||||
<h4 id="orgd254cf5"><span class="section-number-4">2.1.6</span> Test</h4>
|
||||
<div id="outline-container-org7538726" class="outline-4">
|
||||
<h4 id="org7538726"><span class="section-number-4">2.1.6</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_power</span>(context) <span style="color: #a020f0;">bind</span>(C)
|
||||
|
|
@ -793,8 +793,8 @@ the \(n\) points:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org7f510d8" class="outline-3">
|
||||
<h3 id="org7f510d8"><span class="section-number-3">2.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div id="outline-container-org3d3066c" class="outline-3">
|
||||
<h3 id="org3d3066c"><span class="section-number-3">2.2</span> Value, Gradient and Laplacian of a polynomial</h3>
|
||||
<div class="outline-text-3" id="text-2-2">
|
||||
<p>
|
||||
A polynomial is centered on a nucleus \(\mathbf{R}_i\)
|
||||
|
|
@ -839,7 +839,7 @@ Laplacians at a given point in space, of all polynomials with an
|
|||
angular momentum up to <code>lmax</code>.
|
||||
</p>
|
||||
|
||||
<table id="orgea6a7ae" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org68f9d9b" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -918,8 +918,8 @@ angular momentum up to <code>lmax</code>.
|
|||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgfa2f923" class="outline-4">
|
||||
<h4 id="orgfa2f923"><span class="section-number-4">2.2.1</span> Requirements</h4>
|
||||
<div id="outline-container-orgd130ab5" class="outline-4">
|
||||
<h4 id="orgd130ab5"><span class="section-number-4">2.2.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-2-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
|
|
@ -944,8 +944,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb28fb61" class="outline-4">
|
||||
<h4 id="orgb28fb61"><span class="section-number-4">2.2.2</span> C Header</h4>
|
||||
<div id="outline-container-org8871d7e" class="outline-4">
|
||||
<h4 id="org8871d7e"><span class="section-number-4">2.2.2</span> C Header</h4>
|
||||
<div class="outline-text-4" id="text-2-2-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_ao_polynomial_vgl</span> (
|
||||
|
|
@ -963,8 +963,8 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org630c5cc" class="outline-4">
|
||||
<h4 id="org630c5cc"><span class="section-number-4">2.2.3</span> Source</h4>
|
||||
<div id="outline-container-org12851c4" class="outline-4">
|
||||
<h4 id="org12851c4"><span class="section-number-4">2.2.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-2-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer </span><span style="color: #a020f0;">function</span><span style="color: #a0522d;"> </span><span style="color: #0000ff;">qmckl_ao_polynomial_vgl_f</span><span style="color: #000000; background-color: #ffffff;">(context, X, R, lmax, n, L, ldl, VGL, ldv) result(info)</span>
|
||||
|
|
@ -1099,16 +1099,16 @@ For example, with a=0, b=2 and c=1 the string is "yyz"</li>
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org3dc8938" class="outline-4">
|
||||
<h4 id="org3dc8938"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
<div id="outline-container-org44ee97b" class="outline-4">
|
||||
<h4 id="org44ee97b"><span class="section-number-4">2.2.4</span> C interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6b5d005" class="outline-4">
|
||||
<h4 id="org6b5d005"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
<div id="outline-container-org96aae8d" class="outline-4">
|
||||
<h4 id="org96aae8d"><span class="section-number-4">2.2.5</span> Fortran interface</h4>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgab01214" class="outline-4">
|
||||
<h4 id="orgab01214"><span class="section-number-4">2.2.6</span> Test</h4>
|
||||
<div id="outline-container-orga11b0a0" class="outline-4">
|
||||
<h4 id="orga11b0a0"><span class="section-number-4">2.2.6</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-2-6">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span>(<span style="color: #008b8b;">c_int32_t</span>) <span style="color: #a020f0;">function</span> <span style="color: #0000ff;">test_qmckl_ao_polynomial_vgl</span>(context) <span style="color: #a020f0;">bind</span>(C)
|
||||
|
|
@ -1213,12 +1213,12 @@ assert(0 == test_qmckl_ao_polynomial_vgl(context));
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org1b60376" class="outline-2">
|
||||
<h2 id="org1b60376"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div id="outline-container-org7b3069e" class="outline-2">
|
||||
<h2 id="org7b3069e"><span class="section-number-2">3</span> Radial part</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
</div>
|
||||
<div id="outline-container-org93de93b" class="outline-3">
|
||||
<h3 id="org93de93b"><span class="section-number-3">3.1</span> Gaussian basis functions</h3>
|
||||
<div id="outline-container-org367009d" class="outline-3">
|
||||
<h3 id="org367009d"><span class="section-number-3">3.1</span> Gaussian basis functions</h3>
|
||||
<div class="outline-text-3" id="text-3-1">
|
||||
<p>
|
||||
<code>qmckl_ao_gaussian_vgl</code> computes the values, gradients and
|
||||
|
|
@ -1450,21 +1450,21 @@ Requirements
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6fe2e21" class="outline-3">
|
||||
<h3 id="org6fe2e21"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
<div id="outline-container-org068df29" class="outline-3">
|
||||
<h3 id="org068df29"><span class="section-number-3">3.2</span> <span class="todo TODO">TODO</span> Slater basis functions</h3>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28e101a" class="outline-3">
|
||||
<h3 id="org28e101a"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
||||
<div id="outline-container-org2eba372" class="outline-3">
|
||||
<h3 id="org2eba372"><span class="section-number-3">3.3</span> <span class="todo TODO">TODO</span> Radial functions on a grid</h3>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orge715f27" class="outline-2">
|
||||
<h2 id="orge715f27"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
<div id="outline-container-orgd2613c2" class="outline-2">
|
||||
<h2 id="orgd2613c2"><span class="section-number-2">4</span> Combining radial and polynomial parts</h2>
|
||||
</div>
|
||||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:42</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:49</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-05-12 Wed 00:42 -->
|
||||
<!-- 2021-05-12 Wed 00:49 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Context</title>
|
||||
|
|
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgb7f6b7f">1. Context handling</a>
|
||||
<li><a href="#orgadd1b3c">1. Context handling</a>
|
||||
<ul>
|
||||
<li><a href="#org36c7df2">1.1. Data structure</a></li>
|
||||
<li><a href="#org6c8ab27">1.2. Creation</a></li>
|
||||
<li><a href="#orgce4a24e">1.3. Locking</a></li>
|
||||
<li><a href="#org28e7648">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgd6625f9">1.5. Destroy</a></li>
|
||||
<li><a href="#org6c6dba7">1.1. Data structure</a></li>
|
||||
<li><a href="#org79fb9e3">1.2. Creation</a></li>
|
||||
<li><a href="#org9d461b8">1.3. Locking</a></li>
|
||||
<li><a href="#org5ff6cb4">1.4. <span class="todo TODO">TODO</span> Copy</a></li>
|
||||
<li><a href="#orgae4389a">1.5. Destroy</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb7f6b7f" class="outline-2">
|
||||
<h2 id="orgb7f6b7f"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div id="outline-container-orgadd1b3c" class="outline-2">
|
||||
<h2 id="orgadd1b3c"><span class="section-number-2">1</span> Context handling</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The context variable is a handle for the state of the library,
|
||||
|
|
@ -338,7 +338,7 @@ A value of <code>QMCKL_NULL_CONTEXT</code> for the context is equivalent to a
|
|||
</p>
|
||||
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c" id="orge7ef0dc"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<pre class="src src-c" id="orgb26da0a"><span style="color: #a020f0;">typedef</span> <span style="color: #228b22;">int64_t</span> <span style="color: #228b22;">qmckl_context</span> ;
|
||||
<span style="color: #483d8b;">#define</span> <span style="color: #a0522d;">QMCKL_NULL_CONTEXT</span> (qmckl_context) 0
|
||||
</pre>
|
||||
</div>
|
||||
|
|
@ -356,8 +356,8 @@ and <code>ctx</code> is a <code>qmckl_context_struct*</code> pointer.
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org36c7df2" class="outline-3">
|
||||
<h3 id="org36c7df2"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-org6c6dba7" class="outline-3">
|
||||
<h3 id="org6c6dba7"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
The context keeps a ``date'' that allows to check which data needs
|
||||
|
|
@ -367,7 +367,7 @@ coordinates are updated.
|
|||
|
||||
<p>
|
||||
When a new element is added to the context, the functions
|
||||
<a href="#org6c8ab27">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgd6625f9">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org28e7648">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
<a href="#org79fb9e3">qmckl<sub>context</sub><sub>create</sub></a>, <a href="#orgae4389a">qmckl<sub>context</sub><sub>destroy</sub></a> and <a href="#org5ff6cb4">qmckl<sub>context</sub><sub>copy</sub></a>
|
||||
should be updated inorder to make deep copies.
|
||||
</p>
|
||||
|
||||
|
|
@ -416,8 +416,8 @@ if the context is valid, <code>QMCKL_NULL_CONTEXT</code> otherwise.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org6c8ab27" class="outline-3">
|
||||
<h3 id="org6c8ab27"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div id="outline-container-org79fb9e3" class="outline-3">
|
||||
<h3 id="org79fb9e3"><span class="section-number-3">1.2</span> Creation</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
To create a new context, <code>qmckl_context_create()</code> should be used.
|
||||
|
|
@ -491,8 +491,8 @@ To create a new context, <code>qmckl_context_create()</code> should be used.
|
|||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgce4a24e" class="outline-3">
|
||||
<h3 id="orgce4a24e"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div id="outline-container-org9d461b8" class="outline-3">
|
||||
<h3 id="org9d461b8"><span class="section-number-3">1.3</span> Locking</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
For thread safety, the context may be locked/unlocked. The lock is
|
||||
|
|
@ -537,8 +537,8 @@ number of times the thread has locked it is saved in the
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org28e7648" class="outline-3">
|
||||
<h3 id="org28e7648"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div id="outline-container-org5ff6cb4" class="outline-3">
|
||||
<h3 id="org5ff6cb4"><span class="section-number-3">1.4</span> <span class="todo TODO">TODO</span> Copy</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<p>
|
||||
<code>qmckl_context_copy</code> makes a deep copy of a context. It returns
|
||||
|
|
@ -586,8 +586,8 @@ number of times the thread has locked it is saved in the
|
|||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-orgd6625f9" class="outline-3">
|
||||
<h3 id="orgd6625f9"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div id="outline-container-orgae4389a" class="outline-3">
|
||||
<h3 id="orgae4389a"><span class="section-number-3">1.5</span> Destroy</h3>
|
||||
<div class="outline-text-3" id="text-1-5">
|
||||
<p>
|
||||
The context is destroyed with <code>qmckl_context_destroy</code>, leaving the ancestors untouched.
|
||||
|
|
@ -641,7 +641,7 @@ It frees the context, and returns the previous context.
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:42</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:49</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-05-12 Wed 00:42 -->
|
||||
<!-- 2021-05-12 Wed 00:49 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Inter-particle distances</title>
|
||||
|
|
@ -333,26 +333,26 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org9164bfe">1. Squared distance</a>
|
||||
<li><a href="#org2d7b710">1. Squared distance</a>
|
||||
<ul>
|
||||
<li><a href="#org638be21">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<li><a href="#org3497f6e">1.1. <code>qmckl_distance_sq</code></a>
|
||||
<ul>
|
||||
<li><a href="#orgdc5c8fc">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org8dcc6f7">1.1.2. C header</a></li>
|
||||
<li><a href="#org60f3de9">1.1.3. Source</a></li>
|
||||
<li><a href="#org049f974">1.1.4. Performance</a></li>
|
||||
<li><a href="#org0bd754f">1.1.1. Requirements</a></li>
|
||||
<li><a href="#org90b1e25">1.1.2. C header</a></li>
|
||||
<li><a href="#org01fd331">1.1.3. Source</a></li>
|
||||
<li><a href="#org6411c86">1.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#org3447c83">2. Distance</a>
|
||||
<li><a href="#org582fbb7">2. Distance</a>
|
||||
<ul>
|
||||
<li><a href="#orge16221d">2.1. <code>qmckl_distance</code></a>
|
||||
<li><a href="#org341a53e">2.1. <code>qmckl_distance</code></a>
|
||||
<ul>
|
||||
<li><a href="#org2b16679">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgc89d109">2.1.2. C header</a></li>
|
||||
<li><a href="#org872c630">2.1.3. Source</a></li>
|
||||
<li><a href="#orga357382">2.1.4. Performance</a></li>
|
||||
<li><a href="#org51a5655">2.1.1. Requirements</a></li>
|
||||
<li><a href="#orgf74612c">2.1.2. C header</a></li>
|
||||
<li><a href="#org9a48016">2.1.3. Source</a></li>
|
||||
<li><a href="#orgb0a14ca">2.1.4. Performance</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
|
|
@ -361,12 +361,12 @@ for the JavaScript code in this tag.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9164bfe" class="outline-2">
|
||||
<h2 id="org9164bfe"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div id="outline-container-org2d7b710" class="outline-2">
|
||||
<h2 id="org2d7b710"><span class="section-number-2">1</span> Squared distance</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
</div>
|
||||
<div id="outline-container-org638be21" class="outline-3">
|
||||
<h3 id="org638be21"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div id="outline-container-org3497f6e" class="outline-3">
|
||||
<h3 id="org3497f6e"><span class="section-number-3">1.1</span> <code>qmckl_distance_sq</code></h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<p>
|
||||
<code>qmckl_distance_sq</code> computes the matrix of the squared distances
|
||||
|
|
@ -379,7 +379,7 @@ between all pairs of points in two sets, one point within each set:
|
|||
\]
|
||||
</p>
|
||||
|
||||
<table id="orgb0c641c" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgd979a56" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -472,8 +472,8 @@ between all pairs of points in two sets, one point within each set:
|
|||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdc5c8fc" class="outline-4">
|
||||
<h4 id="orgdc5c8fc"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org0bd754f" class="outline-4">
|
||||
<h4 id="org0bd754f"><span class="section-number-4">1.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-1-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
|
|
@ -491,8 +491,8 @@ between all pairs of points in two sets, one point within each set:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8dcc6f7" class="outline-4">
|
||||
<h4 id="org8dcc6f7"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div id="outline-container-org90b1e25" class="outline-4">
|
||||
<h4 id="org90b1e25"><span class="section-number-4">1.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-1-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
|
|
@ -512,8 +512,8 @@ between all pairs of points in two sets, one point within each set:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org60f3de9" class="outline-4">
|
||||
<h4 id="org60f3de9"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div id="outline-container-org01fd331" class="outline-4">
|
||||
<h4 id="org01fd331"><span class="section-number-4">1.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-1-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_sq_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
|
|
@ -648,8 +648,8 @@ between all pairs of points in two sets, one point within each set:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org049f974" class="outline-4">
|
||||
<h4 id="org049f974"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div id="outline-container-org6411c86" class="outline-4">
|
||||
<h4 id="org6411c86"><span class="section-number-4">1.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-1-1-4">
|
||||
<p>
|
||||
This function might be more efficient when <code>A</code> and <code>B</code> are
|
||||
|
|
@ -659,12 +659,12 @@ transposed.
|
|||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org3447c83" class="outline-2">
|
||||
<h2 id="org3447c83"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div id="outline-container-org582fbb7" class="outline-2">
|
||||
<h2 id="org582fbb7"><span class="section-number-2">2</span> Distance</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
</div>
|
||||
<div id="outline-container-orge16221d" class="outline-3">
|
||||
<h3 id="orge16221d"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div id="outline-container-org341a53e" class="outline-3">
|
||||
<h3 id="org341a53e"><span class="section-number-3">2.1</span> <code>qmckl_distance</code></h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
<p>
|
||||
<code>qmckl_distance</code> computes the matrix of the distances between all
|
||||
|
|
@ -677,7 +677,7 @@ pairs of points in two sets, one point within each set:
|
|||
\]
|
||||
</p>
|
||||
|
||||
<table id="org95b8f84" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org7889175" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -770,8 +770,8 @@ pairs of points in two sets, one point within each set:
|
|||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2b16679" class="outline-4">
|
||||
<h4 id="org2b16679"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div id="outline-container-org51a5655" class="outline-4">
|
||||
<h4 id="org51a5655"><span class="section-number-4">2.1.1</span> Requirements</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<ul class="org-ul">
|
||||
<li><code>context</code> is not <code>QMCKL_NULL_CONTEXT</code></li>
|
||||
|
|
@ -789,8 +789,8 @@ pairs of points in two sets, one point within each set:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc89d109" class="outline-4">
|
||||
<h4 id="orgc89d109"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div id="outline-container-orgf74612c" class="outline-4">
|
||||
<h4 id="orgf74612c"><span class="section-number-4">2.1.2</span> C header</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_distance</span> (
|
||||
|
|
@ -810,8 +810,8 @@ pairs of points in two sets, one point within each set:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org872c630" class="outline-4">
|
||||
<h4 id="org872c630"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div id="outline-container-org9a48016" class="outline-4">
|
||||
<h4 id="org9a48016"><span class="section-number-4">2.1.3</span> Source</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-f90"><span style="color: #228b22;">integer</span><span style="color: #a0522d;"> function qmckl_distance_f(context, transa, transb, m, n, </span><span style="color: #a020f0;">&</span>
|
||||
|
|
@ -950,8 +950,8 @@ pairs of points in two sets, one point within each set:
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orga357382" class="outline-4">
|
||||
<h4 id="orga357382"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div id="outline-container-orgb0a14ca" class="outline-4">
|
||||
<h4 id="orgb0a14ca"><span class="section-number-4">2.1.4</span> Performance</h4>
|
||||
<div class="outline-text-4" id="text-2-1-4">
|
||||
<p>
|
||||
This function might be more efficient when <code>A</code> and <code>B</code> are
|
||||
|
|
@ -964,7 +964,7 @@ transposed.
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:42</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:49</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-05-12 Wed 00:42 -->
|
||||
<!-- 2021-05-12 Wed 00:49 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Electrons</title>
|
||||
|
|
@ -311,21 +311,21 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org2656649">1. Context</a>
|
||||
<li><a href="#org33b3e0e">1. Context</a>
|
||||
<ul>
|
||||
<li><a href="#org056f748">1.1. Data structure</a></li>
|
||||
<li><a href="#orgc8f4d8d">1.2. Access functions</a></li>
|
||||
<li><a href="#orgb535169">1.3. Initialization functions</a></li>
|
||||
<li><a href="#org92fea11">1.4. Test</a></li>
|
||||
<li><a href="#orga9ca44a">1.1. Data structure</a></li>
|
||||
<li><a href="#orgf6f6e2c">1.2. Access functions</a></li>
|
||||
<li><a href="#org7725a8a">1.3. Initialization functions</a></li>
|
||||
<li><a href="#orgfe4369a">1.4. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
<li><a href="#orgf878cfb">2. Computation</a>
|
||||
<li><a href="#orga9a83ad">2. Computation</a>
|
||||
<ul>
|
||||
<li><a href="#orgba8b306">2.1. Electron-electron distances</a>
|
||||
<li><a href="#orgd30c1c0">2.1. Electron-electron distances</a>
|
||||
<ul>
|
||||
<li><a href="#orgc4d3142">2.1.1. Get</a></li>
|
||||
<li><a href="#org0cd3ee6">2.1.2. Compute</a></li>
|
||||
<li><a href="#org8ca08e5">2.1.3. Test</a></li>
|
||||
<li><a href="#org5ba1cf8">2.1.1. Get</a></li>
|
||||
<li><a href="#org5331570">2.1.2. Compute</a></li>
|
||||
<li><a href="#orgbf18ad8">2.1.3. Test</a></li>
|
||||
</ul>
|
||||
</li>
|
||||
</ul>
|
||||
|
|
@ -334,8 +334,8 @@ for the JavaScript code in this tag.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org2656649" class="outline-2">
|
||||
<h2 id="org2656649"><span class="section-number-2">1</span> Context</h2>
|
||||
<div id="outline-container-org33b3e0e" class="outline-2">
|
||||
<h2 id="org33b3e0e"><span class="section-number-2">1</span> Context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
The following data stored in the context:
|
||||
|
|
@ -421,8 +421,8 @@ The following data stored in the context:
|
|||
</table>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org056f748" class="outline-3">
|
||||
<h3 id="org056f748"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div id="outline-container-orga9ca44a" class="outline-3">
|
||||
<h3 id="orga9ca44a"><span class="section-number-3">1.1</span> Data structure</h3>
|
||||
<div class="outline-text-3" id="text-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #a020f0;">typedef</span> <span style="color: #a020f0;">struct</span> <span style="color: #228b22;">qmckl_electron_struct</span> {
|
||||
|
|
@ -450,8 +450,8 @@ struct is then initialized and <code>provided == true</code>.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgc8f4d8d" class="outline-3">
|
||||
<h3 id="orgc8f4d8d"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div id="outline-container-orgf6f6e2c" class="outline-3">
|
||||
<h3 id="orgf6f6e2c"><span class="section-number-3">1.2</span> Access functions</h3>
|
||||
<div class="outline-text-3" id="text-1-2">
|
||||
<p>
|
||||
When all the data relative to electrons have been set, the
|
||||
|
|
@ -465,8 +465,8 @@ following function returns <code>true</code>.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgb535169" class="outline-3">
|
||||
<h3 id="orgb535169"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div id="outline-container-org7725a8a" class="outline-3">
|
||||
<h3 id="org7725a8a"><span class="section-number-3">1.3</span> Initialization functions</h3>
|
||||
<div class="outline-text-3" id="text-1-3">
|
||||
<p>
|
||||
To set the data relative to the electrons in the context, the
|
||||
|
|
@ -496,8 +496,8 @@ electrons have been set.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org92fea11" class="outline-3">
|
||||
<h3 id="org92fea11"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div id="outline-container-orgfe4369a" class="outline-3">
|
||||
<h3 id="orgfe4369a"><span class="section-number-3">1.4</span> Test</h3>
|
||||
<div class="outline-text-3" id="text-1-4">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
|
|
@ -542,8 +542,8 @@ rc = qmckl_set_electron_coord (context, coord);
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf878cfb" class="outline-2">
|
||||
<h2 id="orgf878cfb"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div id="outline-container-orga9a83ad" class="outline-2">
|
||||
<h2 id="orga9a83ad"><span class="section-number-2">2</span> Computation</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The computed data is stored in the context so that it can be reused
|
||||
|
|
@ -556,12 +556,12 @@ current date is stored.
|
|||
</p>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgba8b306" class="outline-3">
|
||||
<h3 id="orgba8b306"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div id="outline-container-orgd30c1c0" class="outline-3">
|
||||
<h3 id="orgd30c1c0"><span class="section-number-3">2.1</span> Electron-electron distances</h3>
|
||||
<div class="outline-text-3" id="text-2-1">
|
||||
</div>
|
||||
<div id="outline-container-orgc4d3142" class="outline-4">
|
||||
<h4 id="orgc4d3142"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div id="outline-container-org5ba1cf8" class="outline-4">
|
||||
<h4 id="org5ba1cf8"><span class="section-number-4">2.1.1</span> Get</h4>
|
||||
<div class="outline-text-4" id="text-2-1-1">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c"><span style="color: #228b22;">qmckl_exit_code</span> <span style="color: #0000ff;">qmckl_get_electron_ee_distance</span>(<span style="color: #228b22;">qmckl_context</span> <span style="color: #a0522d;">context</span>, <span style="color: #228b22;">double</span>* <span style="color: #a0522d;">distance</span>);
|
||||
|
|
@ -570,10 +570,10 @@ current date is stored.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0cd3ee6" class="outline-4">
|
||||
<h4 id="org0cd3ee6"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div id="outline-container-org5331570" class="outline-4">
|
||||
<h4 id="org5331570"><span class="section-number-4">2.1.2</span> Compute</h4>
|
||||
<div class="outline-text-4" id="text-2-1-2">
|
||||
<table id="orgc29e6e6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="orgada28c6" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -670,8 +670,8 @@ current date is stored.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8ca08e5" class="outline-4">
|
||||
<h4 id="org8ca08e5"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div id="outline-container-orgbf18ad8" class="outline-4">
|
||||
<h4 id="orgbf18ad8"><span class="section-number-4">2.1.3</span> Test</h4>
|
||||
<div class="outline-text-4" id="text-2-1-3">
|
||||
<div class="org-src-container">
|
||||
<pre class="src src-c">/* <span style="color: #b22222;">Reference input data </span>*/
|
||||
|
|
@ -694,7 +694,7 @@ rc = qmckl_get_electron_ee_distance(context, distance);
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:42</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:49</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-05-12 Wed 00:42 -->
|
||||
<!-- 2021-05-12 Wed 00:49 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Error handling</title>
|
||||
|
|
@ -311,16 +311,16 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#orgdb41a8e">1. Decoding errors</a></li>
|
||||
<li><a href="#org939e75c">2. Data structure in context</a></li>
|
||||
<li><a href="#org0ce0fba">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgf42979b">4. Failing</a></li>
|
||||
<li><a href="#org7a58b3f">1. Decoding errors</a></li>
|
||||
<li><a href="#orge18dd1a">2. Data structure in context</a></li>
|
||||
<li><a href="#org1acc026">3. Updating errors in the context</a></li>
|
||||
<li><a href="#orgdcf8a26">4. Failing</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgdb41a8e" class="outline-2">
|
||||
<h2 id="orgdb41a8e"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div id="outline-container-org7a58b3f" class="outline-2">
|
||||
<h2 id="org7a58b3f"><span class="section-number-2">1</span> Decoding errors</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
To decode the error messages, <code>qmckl_string_of_error</code> converts an
|
||||
|
|
@ -414,8 +414,8 @@ The text strings are extracted from the previous table.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org939e75c" class="outline-2">
|
||||
<h2 id="org939e75c"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div id="outline-container-orge18dd1a" class="outline-2">
|
||||
<h2 id="orge18dd1a"><span class="section-number-2">2</span> Data structure in context</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
The strings are declared with a maximum fixed size to avoid
|
||||
|
|
@ -438,8 +438,8 @@ dynamic memory allocation.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org0ce0fba" class="outline-2">
|
||||
<h2 id="org0ce0fba"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div id="outline-container-org1acc026" class="outline-2">
|
||||
<h2 id="org1acc026"><span class="section-number-2">3</span> Updating errors in the context</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
The error is updated in the context using <code>qmckl_set_error</code>.
|
||||
|
|
@ -485,8 +485,8 @@ explaining the error. The exit code can't be <code>QMCKL_SUCCESS</code>.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf42979b" class="outline-2">
|
||||
<h2 id="orgf42979b"><span class="section-number-2">4</span> Failing</h2>
|
||||
<div id="outline-container-orgdcf8a26" class="outline-2">
|
||||
<h2 id="orgdcf8a26"><span class="section-number-2">4</span> Failing</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
To make a function fail, the <code>qmckl_failwith</code> function should be
|
||||
|
|
@ -549,7 +549,7 @@ For example, this function can be used as
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:42</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:49</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-05-12 Wed 00:42 -->
|
||||
<!-- 2021-05-12 Wed 00:49 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Memory management</title>
|
||||
|
|
@ -311,15 +311,15 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org8c4612e">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#orge99d5cc">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#orgf17f731">3. Allocation/deallocation functions</a></li>
|
||||
<li><a href="#org3a19ec5">1. Memory data structure for the context</a></li>
|
||||
<li><a href="#org98cd12f">2. Passing info to allocation routines</a></li>
|
||||
<li><a href="#org4235111">3. Allocation/deallocation functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org8c4612e" class="outline-2">
|
||||
<h2 id="org8c4612e"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div id="outline-container-org3a19ec5" class="outline-2">
|
||||
<h2 id="org3a19ec5"><span class="section-number-2">1</span> Memory data structure for the context</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Every time a new block of memory is allocated, the information
|
||||
|
|
@ -361,8 +361,8 @@ array, and the number of allocated blocks.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orge99d5cc" class="outline-2">
|
||||
<h2 id="orge99d5cc"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div id="outline-container-org98cd12f" class="outline-2">
|
||||
<h2 id="org98cd12f"><span class="section-number-2">2</span> Passing info to allocation routines</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
Passing information to the allocation routine should be done by
|
||||
|
|
@ -371,8 +371,8 @@ passing an instance of a <code>qmckl_memory_info_struct</code>.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgf17f731" class="outline-2">
|
||||
<h2 id="orgf17f731"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div id="outline-container-org4235111" class="outline-2">
|
||||
<h2 id="org4235111"><span class="section-number-2">3</span> Allocation/deallocation functions</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
Memory allocation inside the library should be done with
|
||||
|
|
@ -535,7 +535,7 @@ allocation and needs to be updated.
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:42</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:49</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
|
|
|||
|
|
@ -3,7 +3,7 @@
|
|||
"http://www.w3.org/TR/xhtml1/DTD/xhtml1-strict.dtd">
|
||||
<html xmlns="http://www.w3.org/1999/xhtml" lang="en" xml:lang="en">
|
||||
<head>
|
||||
<!-- 2021-05-12 Wed 00:42 -->
|
||||
<!-- 2021-05-12 Wed 00:49 -->
|
||||
<meta http-equiv="Content-Type" content="text/html;charset=utf-8" />
|
||||
<meta name="viewport" content="width=device-width, initial-scale=1" />
|
||||
<title>Numerical precision</title>
|
||||
|
|
@ -333,16 +333,16 @@ for the JavaScript code in this tag.
|
|||
<h2>Table of Contents</h2>
|
||||
<div id="text-table-of-contents">
|
||||
<ul>
|
||||
<li><a href="#org060063f">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org9ec6a1a">2. Precision</a></li>
|
||||
<li><a href="#orgd1b6cb8">3. Range</a></li>
|
||||
<li><a href="#org43f007c">4. Helper functions</a></li>
|
||||
<li><a href="#org7201387">1. Control of the numerical precision</a></li>
|
||||
<li><a href="#org65aa2b4">2. Precision</a></li>
|
||||
<li><a href="#orgbd778d9">3. Range</a></li>
|
||||
<li><a href="#org94934e9">4. Helper functions</a></li>
|
||||
</ul>
|
||||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org060063f" class="outline-2">
|
||||
<h2 id="org060063f"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div id="outline-container-org7201387" class="outline-2">
|
||||
<h2 id="org7201387"><span class="section-number-2">1</span> Control of the numerical precision</h2>
|
||||
<div class="outline-text-2" id="text-1">
|
||||
<p>
|
||||
Controlling numerical precision enables optimizations. Here, the
|
||||
|
|
@ -353,7 +353,7 @@ Arithmetic (IEEE 754),
|
|||
refers to the number of exponent bits.
|
||||
</p>
|
||||
|
||||
<table id="org0af4a57" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
<table id="org8b6b360" border="2" cellspacing="0" cellpadding="6" rules="groups" frame="hsides">
|
||||
|
||||
|
||||
<colgroup>
|
||||
|
|
@ -397,8 +397,8 @@ integer. The update functions return <code>QMCKL_SUCCESS</code> or
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-org9ec6a1a" class="outline-2">
|
||||
<h2 id="org9ec6a1a"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div id="outline-container-org65aa2b4" class="outline-2">
|
||||
<h2 id="org65aa2b4"><span class="section-number-2">2</span> Precision</h2>
|
||||
<div class="outline-text-2" id="text-2">
|
||||
<p>
|
||||
<code>qmckl_context_set_numprec_precision</code> modifies the parameter for the
|
||||
|
|
@ -485,8 +485,8 @@ numerical precision in the context.
|
|||
</div>
|
||||
</div>
|
||||
|
||||
<div id="outline-container-orgd1b6cb8" class="outline-2">
|
||||
<h2 id="orgd1b6cb8"><span class="section-number-2">3</span> Range</h2>
|
||||
<div id="outline-container-orgbd778d9" class="outline-2">
|
||||
<h2 id="orgbd778d9"><span class="section-number-2">3</span> Range</h2>
|
||||
<div class="outline-text-2" id="text-3">
|
||||
<p>
|
||||
<code>qmckl_set_numprec_range</code> modifies the parameter for the numerical
|
||||
|
|
@ -561,8 +561,8 @@ range in a given context.
|
|||
</div>
|
||||
</div>
|
||||
</div>
|
||||
<div id="outline-container-org43f007c" class="outline-2">
|
||||
<h2 id="org43f007c"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div id="outline-container-org94934e9" class="outline-2">
|
||||
<h2 id="org94934e9"><span class="section-number-2">4</span> Helper functions</h2>
|
||||
<div class="outline-text-2" id="text-4">
|
||||
<p>
|
||||
<code>qmckl_get_numprec_epsilon</code> returns \(\epsilon = 2^{1-n}\) where <code>n</code> is the precision.
|
||||
|
|
@ -581,7 +581,7 @@ We need to remove the sign bit from the precision.
|
|||
</div>
|
||||
<div id="postamble" class="status">
|
||||
<p class="author">Author: TREX CoE</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:42</p>
|
||||
<p class="date">Created: 2021-05-12 Wed 00:49</p>
|
||||
<p class="validation"><a href="http://validator.w3.org/check?uri=referer">Validate</a></p>
|
||||
</div>
|
||||
</body>
|
||||
|
|
|
|||
Loading…
Reference in New Issue
Block a user