.
-
-`css' output is normally preferred, but `font' is still useful for
-supporting old, pre-CSS browsers, and both `inline-css' and `font' for
-easier embedding of colorized text in foreign HTML documents (no style
-sheet to carry around)."
- :type '(choice (const css) (const inline-css) (const font))
- :group 'htmlize)
-
-(defcustom htmlize-use-images t
- "Whether htmlize generates `img' for images attached to buffer contents."
- :type 'boolean
- :group 'htmlize)
-
-(defcustom htmlize-force-inline-images nil
- "Non-nil means generate all images inline using data URLs.
-Normally htmlize converts image descriptors with :file properties to
-relative URIs, and those with :data properties to data URIs. With this
-flag set, the images specified as a file name are loaded into memory and
-embedded in the HTML as data URIs."
- :type 'boolean
- :group 'htmlize)
-
-(defcustom htmlize-max-alt-text 100
- "Maximum size of text to use as ALT text in images.
-
-Normally when htmlize encounters text covered by the `display' property
-that specifies an image, it generates an `alt' attribute containing the
-original text. If the text is larger than `htmlize-max-alt-text' characters,
-this will not be done."
- :type 'integer
- :group 'htmlize)
-
-(defcustom htmlize-transform-image 'htmlize-default-transform-image
- "Function called to modify the image descriptor.
-
-The function is called with the image descriptor found in the buffer and
-the text the image is supposed to replace. It should return a (possibly
-different) image descriptor property list or a replacement string to use
-instead of of the original buffer text.
-
-Returning nil is the same as returning the original text."
- :type 'boolean
- :group 'htmlize)
-
-(defcustom htmlize-generate-hyperlinks t
- "Non-nil means auto-generate the links from URLs and mail addresses in buffer.
-
-This is on by default; set it to nil if you don't want htmlize to
-autogenerate such links. Note that this option only turns off automatic
-search for contents that looks like URLs and converting them to links.
-It has no effect on whether htmlize respects the `htmlize-link' property."
- :type 'boolean
- :group 'htmlize)
-
-(defcustom htmlize-hyperlink-style "
- a {
- color: inherit;
- background-color: inherit;
- font: inherit;
- text-decoration: inherit;
- }
- a:hover {
- text-decoration: underline;
- }
-"
- "The CSS style used for hyperlinks when in CSS mode."
- :type 'string
- :group 'htmlize)
-
-(defcustom htmlize-replace-form-feeds t
- "Non-nil means replace form feeds in source code with HTML separators.
-Form feeds are the ^L characters at line beginnings that are sometimes
-used to separate sections of source code. If this variable is set to
-`t', form feed characters are replaced with the is
-temporarily closed before the separator is inserted, so the default
-replacement is effectively \" \". If you specify
-another replacement, don't forget to close and reopen the if you
-want the output to remain valid HTML.
-
-If you need more elaborate processing, set this to nil and use
-htmlize-after-hook."
- :type 'boolean
- :group 'htmlize)
-
-(defcustom htmlize-html-charset nil
- "The charset declared by the resulting HTML documents.
-When non-nil, causes htmlize to insert the following in the HEAD section
-of the generated HTML:
-
- ' tags will be decorated with style
-information in `font' and `inline-css' modes. This allows a
-consistent background for captures of regions."
- :type 'boolean
- :group 'htmlize)
-
-(defvar htmlize-before-hook nil
- "Hook run before htmlizing a buffer.
-The hook functions are run in the source buffer (not the resulting HTML
-buffer).")
-
-(defvar htmlize-after-hook nil
- "Hook run after htmlizing a buffer.
-Unlike `htmlize-before-hook', these functions are run in the generated
-HTML buffer. You may use them to modify the outlook of the final HTML
-output.")
-
-(defvar htmlize-file-hook nil
- "Hook run by `htmlize-file' after htmlizing a file, but before saving it.")
-
-(defvar htmlize-buffer-places)
-
-;;; Some cross-Emacs compatibility.
-
-;; We need a function that efficiently finds the next change of a
-;; property regardless of whether the change occurred because of a
-;; text property or an extent/overlay.
-(defun htmlize-next-change (pos prop &optional limit)
- (if prop
- (next-single-char-property-change pos prop nil limit)
- (next-char-property-change pos limit)))
-
-(defun htmlize-overlay-faces-at (pos)
- (delq nil (mapcar (lambda (o) (overlay-get o 'face)) (overlays-at pos))))
-
-(defun htmlize-next-face-change (pos &optional limit)
- ;; (htmlize-next-change pos 'face limit) would skip over entire
- ;; overlays that specify the `face' property, even when they
- ;; contain smaller text properties that also specify `face'.
- ;; Emacs display engine merges those faces, and so must we.
- (or limit
- (setq limit (point-max)))
- (let ((next-prop (next-single-property-change pos 'face nil limit))
- (overlay-faces (htmlize-overlay-faces-at pos)))
- (while (progn
- (setq pos (next-overlay-change pos))
- (and (< pos next-prop)
- (equal overlay-faces (htmlize-overlay-faces-at pos)))))
- (setq pos (min pos next-prop))
- ;; Additionally, we include the entire region that specifies the
- ;; `display' property.
- (when (get-char-property pos 'display)
- (setq pos (next-single-char-property-change pos 'display nil limit)))
- pos))
-
-(defmacro htmlize-lexlet (&rest letforms)
- (declare (indent 1) (debug let))
- (if (and (boundp 'lexical-binding)
- lexical-binding)
- `(let ,@letforms)
- ;; cl extensions have a macro implementing lexical let
- `(lexical-let ,@letforms)))
-
-
-;;; Transformation of buffer text: HTML escapes, untabification, etc.
-
-(defvar htmlize-basic-character-table
- ;; Map characters in the 0-127 range to either one-character strings
- ;; or to numeric entities.
- (let ((table (make-vector 128 ?\0)))
- ;; Map characters in the 32-126 range to themselves, others to
- ;; &#CODE entities;
- (dotimes (i 128)
- (setf (aref table i) (if (and (>= i 32) (<= i 126))
- (char-to-string i)
- (format "&#%d;" i))))
- ;; Set exceptions manually.
- (setf
- ;; Don't escape newline, carriage return, and TAB.
- (aref table ?\n) "\n"
- (aref table ?\r) "\r"
- (aref table ?\t) "\t"
- ;; Escape &, <, and >.
- (aref table ?&) "&"
- (aref table ?<) "<"
- (aref table ?>) ">"
- ;; Not escaping '"' buys us a measurable speedup. It's only
- ;; necessary to quote it for strings used in attribute values,
- ;; which htmlize doesn't typically do.
- ;(aref table ?\") """
- )
- table))
-
-;; A cache of HTML representation of non-ASCII characters. Depending
-;; on the setting of `htmlize-convert-nonascii-to-entities', this maps
-;; non-ASCII characters to either "&#;" or "" (mapconcat's
-;; mapper must always return strings). It's only filled as characters
-;; are encountered, so that in a buffer with e.g. French text, it will
-;; only ever contain French accented characters as keys. It's cleared
-;; on each entry to htmlize-buffer-1 to allow modifications of
-;; `htmlize-convert-nonascii-to-entities' to take effect.
-(defvar htmlize-extended-character-cache (make-hash-table :test 'eq))
-
-(defun htmlize-protect-string (string)
- "HTML-protect string, escaping HTML metacharacters and I18N chars."
- ;; Only protecting strings that actually contain unsafe or non-ASCII
- ;; chars removes a lot of unnecessary funcalls and consing.
- (if (not (string-match "[^\r\n\t -%'-;=?-~]" string))
- string
- (mapconcat (lambda (char)
- (cond
- ((< char 128)
- ;; ASCII: use htmlize-basic-character-table.
- (aref htmlize-basic-character-table char))
- ((gethash char htmlize-extended-character-cache)
- ;; We've already seen this char; return the cached
- ;; string.
- )
- ((not htmlize-convert-nonascii-to-entities)
- ;; If conversion to entities is not desired, always
- ;; copy the char literally.
- (setf (gethash char htmlize-extended-character-cache)
- (char-to-string char)))
- ((< char 256)
- ;; Latin 1: no need to call encode-char.
- (setf (gethash char htmlize-extended-character-cache)
- (format "&#%d;" char)))
- ((encode-char char 'ucs)
- ;; Must check if encode-char works for CHAR;
- ;; it fails for Arabic and possibly elsewhere.
- (setf (gethash char htmlize-extended-character-cache)
- (format "&#%d;" (encode-char char 'ucs))))
- (t
- ;; encode-char doesn't work for this char. Copy it
- ;; unchanged and hope for the best.
- (setf (gethash char htmlize-extended-character-cache)
- (char-to-string char)))))
- string "")))
-
-(defun htmlize-attr-escape (string)
- ;; Like htmlize-protect-string, but also escapes double-quoted
- ;; strings to make it usable in attribute values.
- (setq string (htmlize-protect-string string))
- (if (not (string-match "\"" string))
- string
- (mapconcat (lambda (char)
- (if (eql char ?\")
- """
- (char-to-string char)))
- string "")))
-
-(defsubst htmlize-concat (list)
- (if (and (consp list) (null (cdr list)))
- ;; Don't create a new string in the common case where the list only
- ;; consists of one element.
- (car list)
- (apply #'concat list)))
-
-(defun htmlize-format-link (linkprops text)
- (let ((uri (if (stringp linkprops)
- linkprops
- (plist-get linkprops :uri)))
- (escaped-text (htmlize-protect-string text)))
- (if uri
- (format "%s " (htmlize-attr-escape uri) escaped-text)
- escaped-text)))
-
-(defun htmlize-escape-or-link (string)
- ;; Escape STRING and/or add hyperlinks. STRING comes from a
- ;; `display' property.
- (let ((pos 0) (end (length string)) outlist)
- (while (< pos end)
- (let* ((link (get-char-property pos 'htmlize-link string))
- (next-link-change (next-single-property-change
- pos 'htmlize-link string end))
- (chunk (substring string pos next-link-change)))
- (push
- (cond (link
- (htmlize-format-link link chunk))
- ((get-char-property 0 'htmlize-literal chunk)
- chunk)
- (t
- (htmlize-protect-string chunk)))
- outlist)
- (setq pos next-link-change)))
- (htmlize-concat (nreverse outlist))))
-
-(defun htmlize-display-prop-to-html (display text)
- (let (desc)
- (cond ((stringp display)
- ;; Emacs ignores recursive display properties.
- (htmlize-escape-or-link display))
- ((not (eq (car-safe display) 'image))
- (htmlize-protect-string text))
- ((null (setq desc (funcall htmlize-transform-image
- (cdr display) text)))
- (htmlize-escape-or-link text))
- ((stringp desc)
- (htmlize-escape-or-link desc))
- (t
- (htmlize-generate-image desc text)))))
-
-(defun htmlize-string-to-html (string)
- ;; Convert the string to HTML, including images attached as
- ;; `display' property and links as `htmlize-link' property. In a
- ;; string without images or links, this is equivalent to
- ;; `htmlize-protect-string'.
- (let ((pos 0) (end (length string)) outlist)
- (while (< pos end)
- (let* ((display (get-char-property pos 'display string))
- (next-display-change (next-single-property-change
- pos 'display string end))
- (chunk (substring string pos next-display-change)))
- (push
- (if display
- (htmlize-display-prop-to-html display chunk)
- (htmlize-escape-or-link chunk))
- outlist)
- (setq pos next-display-change)))
- (htmlize-concat (nreverse outlist))))
-
-(defun htmlize-default-transform-image (imgprops _text)
- "Default transformation of image descriptor to something usable in HTML.
-
-If `htmlize-use-images' is nil, the function always returns nil, meaning
-use original text. Otherwise, it tries to find the image for images that
-specify a file name. If `htmlize-force-inline-images' is non-nil, it also
-converts the :file attribute to :data and returns the modified property
-list."
- (when htmlize-use-images
- (when (plist-get imgprops :file)
- (let ((location (plist-get (cdr (find-image (list imgprops))) :file)))
- (when location
- (setq imgprops (plist-put (cl-copy-list imgprops) :file location)))))
- (if htmlize-force-inline-images
- (let ((location (plist-get imgprops :file))
- data)
- (when location
- (with-temp-buffer
- (condition-case nil
- (progn
- (insert-file-contents-literally location)
- (setq data (buffer-string)))
- (error nil))))
- ;; if successful, return the new plist, otherwise return
- ;; nil, which will use the original text
- (and data
- (plist-put (plist-put imgprops :file nil)
- :data data)))
- imgprops)))
-
-(defun htmlize-alt-text (_imgprops origtext)
- (and (/= (length origtext) 0)
- (<= (length origtext) htmlize-max-alt-text)
- (not (string-match "[\0-\x1f]" origtext))
- origtext))
-
-(defun htmlize-generate-image (imgprops origtext)
- (let* ((alt-text (htmlize-alt-text imgprops origtext))
- (alt-attr (if alt-text
- (format " alt=\"%s\"" (htmlize-attr-escape alt-text))
- "")))
- (cond ((plist-get imgprops :file)
- ;; Try to find the image in image-load-path
- (let* ((found-props (cdr (find-image (list imgprops))))
- (file (or (plist-get found-props :file)
- (plist-get imgprops :file))))
- (format "
-;;
-;;
-;;
-;;
-
-(defun htmlize-shadow-form-feeds ()
- (let ((s "\n element. We take an OO approach and
-;; define "methods" that indirect to the functions that depend on
-;; `htmlize-output-type'. The currently used methods are `doctype',
-;; `insert-head', `body-tag', `pre-tag', and `text-markup'. Not all
-;; output types define all methods.
-;;
-;; Methods are called either with (htmlize-method METHOD ARGS...)
-;; special form, or by accessing the function with
-;; (htmlize-method-function 'METHOD) and calling (funcall FUNCTION).
-;; The latter form is useful in tight loops because `htmlize-method'
-;; conses.
-
-(defmacro htmlize-method (method &rest args)
- ;; Expand to (htmlize-TYPE-METHOD ...ARGS...). TYPE is the value of
- ;; `htmlize-output-type' at run time.
- `(funcall (htmlize-method-function ',method) ,@args))
-
-(defun htmlize-method-function (method)
- ;; Return METHOD's function definition for the current output type.
- ;; The returned object can be safely funcalled.
- (let ((sym (intern (format "htmlize-%s-%s" htmlize-output-type method))))
- (indirect-function (if (fboundp sym)
- sym
- (let ((default (intern (concat "htmlize-default-"
- (symbol-name method)))))
- (if (fboundp default)
- default
- 'ignore))))))
-
-(defvar htmlize-memoization-table (make-hash-table :test 'equal))
-
-(defmacro htmlize-memoize (key generator)
- "Return the value of GENERATOR, memoized as KEY.
-That means that GENERATOR will be evaluated and returned the first time
-it's called with the same value of KEY. All other times, the cached
-\(memoized) value will be returned."
- (let ((value (cl-gensym)))
- `(let ((,value (gethash ,key htmlize-memoization-table)))
- (unless ,value
- (setq ,value ,generator)
- (setf (gethash ,key htmlize-memoization-table) ,value))
- ,value)))
-
-;;; Default methods.
-
-(defun htmlize-default-doctype ()
- nil ; no doc-string
- ;; Note that the `font' output is technically invalid under this DTD
- ;; because the DTD doesn't allow embedding in .
- ""
- )
-
-(defun htmlize-default-body-tag (face-map)
- nil ; no doc-string
- face-map ; shut up the byte-compiler
- "")
-
-(defun htmlize-default-pre-tag (face-map)
- nil ; no doc-string
- face-map ; shut up the byte-compiler
- "")
-
-
-;;; CSS based output support.
-
-;; Internal function; not a method.
-(defun htmlize-css-specs (fstruct)
- (let (result)
- (when (htmlize-fstruct-foreground fstruct)
- (push (format "color: %s;" (htmlize-fstruct-foreground fstruct))
- result))
- (when (htmlize-fstruct-background fstruct)
- (push (format "background-color: %s;"
- (htmlize-fstruct-background fstruct))
- result))
- (let ((size (htmlize-fstruct-size fstruct)))
- (when (and size (not (eq htmlize-ignore-face-size t)))
- (cond ((floatp size)
- (push (format "font-size: %d%%;" (* 100 size)) result))
- ((not (eq htmlize-ignore-face-size 'absolute))
- (push (format "font-size: %spt;" (/ size 10.0)) result)))))
- (when (htmlize-fstruct-boldp fstruct)
- (push "font-weight: bold;" result))
- (when (htmlize-fstruct-italicp fstruct)
- (push "font-style: italic;" result))
- (when (htmlize-fstruct-underlinep fstruct)
- (push "text-decoration: underline;" result))
- (when (htmlize-fstruct-overlinep fstruct)
- (push "text-decoration: overline;" result))
- (when (htmlize-fstruct-strikep fstruct)
- (push "text-decoration: line-through;" result))
- (nreverse result)))
-
-(defun htmlize-css-insert-head (buffer-faces face-map)
- (insert " \n"))
-
-(defun htmlize-css-text-markup (fstruct-list buffer)
- ;; Open the markup needed to insert text colored with FACES into
- ;; BUFFER. Return the function that closes the markup.
-
- ;; In CSS mode, this is easy: just nest the text in one tag for each face in FSTRUCT-LIST.
- (dolist (fstruct fstruct-list)
- (princ "" buffer))
- (htmlize-lexlet ((fstruct-list fstruct-list) (buffer buffer))
- (lambda ()
- (dolist (fstruct fstruct-list)
- (ignore fstruct) ; shut up the byte-compiler
- (princ " " buffer)))))
-
-;; `inline-css' output support.
-
-(defun htmlize-inline-css-body-tag (face-map)
- (format ""
- (mapconcat #'identity (htmlize-css-specs (gethash 'default face-map))
- " ")))
-
-(defun htmlize-inline-css-pre-tag (face-map)
- (if htmlize-pre-style
- (format ""
- (mapconcat #'identity (htmlize-css-specs (gethash 'default face-map))
- " "))
- (format "")))
-
-(defun htmlize-inline-css-text-markup (fstruct-list buffer)
- (let* ((merged (htmlize-merge-faces fstruct-list))
- (style (htmlize-memoize
- merged
- (let ((specs (htmlize-css-specs merged)))
- (and specs
- (mapconcat #'identity (htmlize-css-specs merged) " "))))))
- (when style
- (princ "" buffer))
- (htmlize-lexlet ((style style) (buffer buffer))
- (lambda ()
- (when style
- (princ " " buffer))))))
-
-;;; `font' tag based output support.
-
-(defun htmlize-font-body-tag (face-map)
- (let ((fstruct (gethash 'default face-map)))
- (format ""
- (htmlize-fstruct-foreground fstruct)
- (htmlize-fstruct-background fstruct))))
-
-(defun htmlize-font-pre-tag (face-map)
- (if htmlize-pre-style
- (let ((fstruct (gethash 'default face-map)))
- (format ""
- (htmlize-fstruct-foreground fstruct)
- (htmlize-fstruct-background fstruct)))
- (format "")))
-
-(defun htmlize-font-text-markup (fstruct-list buffer)
- ;; In `font' mode, we use the traditional HTML means of altering
- ;; presentation: tag for colors, for bold, for
- ;; underline, and for strike-through.
- (let* ((merged (htmlize-merge-faces fstruct-list))
- (markup (htmlize-memoize
- merged
- (cons (concat
- (and (htmlize-fstruct-foreground merged)
- (format "" (htmlize-fstruct-foreground merged)))
- (and (htmlize-fstruct-boldp merged) "")
- (and (htmlize-fstruct-italicp merged) "")
- (and (htmlize-fstruct-underlinep merged) "")
- (and (htmlize-fstruct-strikep merged) ""))
- (concat
- (and (htmlize-fstruct-strikep merged) " ")
- (and (htmlize-fstruct-underlinep merged) " ")
- (and (htmlize-fstruct-italicp merged) " ")
- (and (htmlize-fstruct-boldp merged) " ")
- (and (htmlize-fstruct-foreground merged) " "))))))
- (princ (car markup) buffer)
- (htmlize-lexlet ((markup markup) (buffer buffer))
- (lambda ()
- (princ (cdr markup) buffer)))))
-
-(defun htmlize-buffer-1 ()
- ;; Internal function; don't call it from outside this file. Htmlize
- ;; current buffer, writing the resulting HTML to a new buffer, and
- ;; return it. Unlike htmlize-buffer, this doesn't change current
- ;; buffer or use switch-to-buffer.
- (save-excursion
- ;; Protect against the hook changing the current buffer.
- (save-excursion
- (run-hooks 'htmlize-before-hook))
- ;; Convince font-lock support modes to fontify the entire buffer
- ;; in advance.
- (htmlize-ensure-fontified)
- (clrhash htmlize-extended-character-cache)
- (clrhash htmlize-memoization-table)
- ;; It's important that the new buffer inherits default-directory
- ;; from the current buffer.
- (let ((htmlbuf (generate-new-buffer (if (buffer-file-name)
- (htmlize-make-file-name
- (file-name-nondirectory
- (buffer-file-name)))
- "*html*")))
- (completed nil))
- (unwind-protect
- (let* ((buffer-faces (htmlize-faces-in-buffer))
- (face-map (htmlize-make-face-map (cl-adjoin 'default buffer-faces)))
- (places (cl-gensym))
- (title (if (buffer-file-name)
- (file-name-nondirectory (buffer-file-name))
- (buffer-name))))
- (when htmlize-generate-hyperlinks
- (htmlize-create-auto-links))
- (when htmlize-replace-form-feeds
- (htmlize-shadow-form-feeds))
-
- ;; Initialize HTMLBUF and insert the HTML prolog.
- (with-current-buffer htmlbuf
- (buffer-disable-undo)
- (insert (htmlize-method doctype) ?\n
- (format "\n"
- htmlize-version htmlize-output-type)
- "\n ")
- (put places 'head-start (point-marker))
- (insert "\n"
- " " (htmlize-protect-string title) " \n"
- (if htmlize-html-charset
- (format (concat " ")
- (put places 'content-end (point-marker))
- (insert "\n ")
- (put places 'body-end (point-marker))
- (insert "\n\n")
- (htmlize-defang-local-variables)
- (goto-char (point-min))
- (when htmlize-html-major-mode
- ;; What sucks about this is that the minor modes, most notably
- ;; font-lock-mode, won't be initialized. Oh well.
- (funcall htmlize-html-major-mode))
- (set (make-local-variable 'htmlize-buffer-places)
- (symbol-plist places))
- (run-hooks 'htmlize-after-hook)
- (buffer-enable-undo))
- (setq completed t)
- htmlbuf)
-
- (when (not completed)
- (kill-buffer htmlbuf))
- (htmlize-delete-tmp-overlays)))))
-
-;; Utility functions.
-
-(defmacro htmlize-with-fontify-message (&rest body)
- ;; When forcing fontification of large buffers in
- ;; htmlize-ensure-fontified, inform the user that he is waiting for
- ;; font-lock, not for htmlize to finish.
- `(progn
- (if (> (buffer-size) 65536)
- (message "Forcing fontification of %s..."
- (buffer-name (current-buffer))))
- ,@body
- (if (> (buffer-size) 65536)
- (message "Forcing fontification of %s...done"
- (buffer-name (current-buffer))))))
-
-(defun htmlize-ensure-fontified ()
- ;; If font-lock is being used, ensure that the "support" modes
- ;; actually fontify the buffer. If font-lock is not in use, we
- ;; don't care because, except in htmlize-file, we don't force
- ;; font-lock on the user.
- (when font-lock-mode
- ;; In part taken from ps-print-ensure-fontified in GNU Emacs 21.
- (when (and (boundp 'jit-lock-mode)
- (symbol-value 'jit-lock-mode))
- (htmlize-with-fontify-message
- (jit-lock-fontify-now (point-min) (point-max))))
-
- (if (fboundp 'font-lock-ensure)
- (font-lock-ensure)
- ;; Emacs prior to 25.1
- (with-no-warnings
- (font-lock-mode 1)
- (font-lock-fontify-buffer)))))
-
-
-;;;###autoload
-(defun htmlize-buffer (&optional buffer)
- "Convert BUFFER to HTML, preserving colors and decorations.
-
-The generated HTML is available in a new buffer, which is returned.
-When invoked interactively, the new buffer is selected in the current
-window. The title of the generated document will be set to the buffer's
-file name or, if that's not available, to the buffer's name.
-
-Note that htmlize doesn't fontify your buffers, it only uses the
-decorations that are already present. If you don't set up font-lock or
-something else to fontify your buffers, the resulting HTML will be
-plain. Likewise, if you don't like the choice of colors, fix the mode
-that created them, or simply alter the faces it uses."
- (interactive)
- (let ((htmlbuf (with-current-buffer (or buffer (current-buffer))
- (htmlize-buffer-1))))
- (when (interactive-p)
- (switch-to-buffer htmlbuf))
- htmlbuf))
-
-;;;###autoload
-(defun htmlize-region (beg end)
- "Convert the region to HTML, preserving colors and decorations.
-See `htmlize-buffer' for details."
- (interactive "r")
- ;; Don't let zmacs region highlighting end up in HTML.
- (when (fboundp 'zmacs-deactivate-region)
- (zmacs-deactivate-region))
- (let ((htmlbuf (save-restriction
- (narrow-to-region beg end)
- (htmlize-buffer-1))))
- (when (interactive-p)
- (switch-to-buffer htmlbuf))
- htmlbuf))
-
-(defun htmlize-region-for-paste (beg end)
- "Htmlize the region and return just the HTML as a string.
-This forces the `inline-css' style and only returns the HTML body,
-but without the BODY tag. This should make it useful for inserting
-the text to another HTML buffer."
- (let* ((htmlize-output-type 'inline-css)
- (htmlbuf (htmlize-region beg end)))
- (unwind-protect
- (with-current-buffer htmlbuf
- (buffer-substring (plist-get htmlize-buffer-places 'content-start)
- (plist-get htmlize-buffer-places 'content-end)))
- (kill-buffer htmlbuf))))
-
-(defun htmlize-region-save-screenshot (beg end)
- "Save the htmlized (see `htmlize-region-for-paste') region in
-the kill ring. Uses `inline-css', with style information in
-`' tags, so that the rendering of the marked up text
-approximates the buffer as closely as possible."
- (interactive "r")
- (let ((htmlize-pre-style t))
- (kill-new (htmlize-region-for-paste beg end)))
- (deactivate-mark))
-
-(defun htmlize-make-file-name (file)
- "Make an HTML file name from FILE.
-
-In its default implementation, this simply appends `.html' to FILE.
-This function is called by htmlize to create the buffer file name, and
-by `htmlize-file' to create the target file name.
-
-More elaborate transformations are conceivable, such as changing FILE's
-extension to `.html' (\"file.c\" -> \"file.html\"). If you want them,
-overload this function to do it and htmlize will comply."
- (concat file ".html"))
-
-;; Older implementation of htmlize-make-file-name that changes FILE's
-;; extension to ".html".
-;(defun htmlize-make-file-name (file)
-; (let ((extension (file-name-extension file))
-; (sans-extension (file-name-sans-extension file)))
-; (if (or (equal extension "html")
-; (equal extension "htm")
-; (equal sans-extension ""))
-; (concat file ".html")
-; (concat sans-extension ".html"))))
-
-;;;###autoload
-(defun htmlize-file (file &optional target)
- "Load FILE, fontify it, convert it to HTML, and save the result.
-
-Contents of FILE are inserted into a temporary buffer, whose major mode
-is set with `normal-mode' as appropriate for the file type. The buffer
-is subsequently fontified with `font-lock' and converted to HTML. Note
-that, unlike `htmlize-buffer', this function explicitly turns on
-font-lock. If a form of highlighting other than font-lock is desired,
-please use `htmlize-buffer' directly on buffers so highlighted.
-
-Buffers currently visiting FILE are unaffected by this function. The
-function does not change current buffer or move the point.
-
-If TARGET is specified and names a directory, the resulting file will be
-saved there instead of to FILE's directory. If TARGET is specified and
-does not name a directory, it will be used as output file name."
- (interactive (list (read-file-name
- "HTML-ize file: "
- nil nil nil (and (buffer-file-name)
- (file-name-nondirectory
- (buffer-file-name))))))
- (let ((output-file (if (and target (not (file-directory-p target)))
- target
- (expand-file-name
- (htmlize-make-file-name (file-name-nondirectory file))
- (or target (file-name-directory file)))))
- ;; Try to prevent `find-file-noselect' from triggering
- ;; font-lock because we'll fontify explicitly below.
- (font-lock-mode nil)
- (font-lock-auto-fontify nil)
- (global-font-lock-mode nil)
- ;; Ignore the size limit for the purposes of htmlization.
- (font-lock-maximum-size nil))
- (with-temp-buffer
- ;; Insert FILE into the temporary buffer.
- (insert-file-contents file)
- ;; Set the file name so normal-mode and htmlize-buffer-1 pick it
- ;; up. Restore it afterwards so with-temp-buffer's kill-buffer
- ;; doesn't complain about killing a modified buffer.
- (let ((buffer-file-name file))
- ;; Set the major mode for the sake of font-lock.
- (normal-mode)
- ;; htmlize the buffer and save the HTML.
- (with-current-buffer (htmlize-buffer-1)
- (unwind-protect
- (progn
- (run-hooks 'htmlize-file-hook)
- (write-region (point-min) (point-max) output-file))
- (kill-buffer (current-buffer)))))))
- ;; I haven't decided on a useful return value yet, so just return
- ;; nil.
- nil)
-
-;;;###autoload
-(defun htmlize-many-files (files &optional target-directory)
- "Convert FILES to HTML and save the corresponding HTML versions.
-
-FILES should be a list of file names to convert. This function calls
-`htmlize-file' on each file; see that function for details. When
-invoked interactively, you are prompted for a list of files to convert,
-terminated with RET.
-
-If TARGET-DIRECTORY is specified, the HTML files will be saved to that
-directory. Normally, each HTML file is saved to the directory of the
-corresponding source file."
- (interactive
- (list
- (let (list file)
- ;; Use empty string as DEFAULT because setting DEFAULT to nil
- ;; defaults to the directory name, which is not what we want.
- (while (not (equal (setq file (read-file-name
- "HTML-ize file (RET to finish): "
- (and list (file-name-directory
- (car list)))
- "" t))
- ""))
- (push file list))
- (nreverse list))))
- ;; Verify that TARGET-DIRECTORY is indeed a directory. If it's a
- ;; file, htmlize-file will use it as target, and that doesn't make
- ;; sense.
- (and target-directory
- (not (file-directory-p target-directory))
- (error "target-directory must name a directory: %s" target-directory))
- (dolist (file files)
- (htmlize-file file target-directory)))
-
-;;;###autoload
-(defun htmlize-many-files-dired (arg &optional target-directory)
- "HTMLize dired-marked files."
- (interactive "P")
- (htmlize-many-files (dired-get-marked-files nil arg) target-directory))
-
-(provide 'htmlize)
-
-;; Local Variables:
-;; byte-compile-warnings: (not unresolved obsolete)
-;; End:
-
-;;; htmlize.el ends here
diff --git a/qmckl.html b/qmckl.html
deleted file mode 100644
index c40eafd..0000000
--- a/qmckl.html
+++ /dev/null
@@ -1,920 +0,0 @@
-
-
-
-
-
-Introduction
-
-
Introduction
-
-
-
-
1 Installing QMCkl
-
-
-The latest version fo QMCkl can be downloaded
-here , and the source code is accessible on the
-GitHub repository .
-
-
-
-
-
1.1 Installing from the released tarball (for end users)
-
-
-QMCkl is built with GNU Autotools, so the usual
-configure ; make ; make check ; make install scheme will be used.
-
-
-
-As usual, the C compiler can be specified with the CC variable
-and the Fortran compiler with the FC variable. The compiler
-options are defined using CFLAGS and FCFLAGS.
-
-
-
-
-
-
1.2 Installing from the source repository (for developers)
-
-
-To compile from the source repository, additional dependencies are
-required to generated the source files:
-
-
-Emacs >= 26
-Autotools
-Python3
-
-
-
-When the repository is downloaded, the Makefile is not yet
-generated, as well as the configure script. ./autogen.sh has
-to be executed first.
-
-
-
-
-
-
-
2 Using QMCkl
-
-
-The qmckl.h header file installed in the ${prefix}/include directory
-has to be included in C codes when QMCkl functions are used:
-
-
-
-
-
-In Fortran programs, the qmckl_f.f90 installed in
-${prefix}/share/qmckl/fortran interface file should be copied in the source
-code using the library, and the Fortran codes should use the qmckl module as
-
-
-
-
-
-Both files are located in the include/ directory.
-
-
-
-
-
-
3 Developing in QMCkl
-
-
-
-
3.1 Literate programming
-
-
-In a traditional source code, most of the lines of source files of a program
-are code, scripts, Makefiles, and only a few lines are comments explaining
-parts of the code that are non-trivial to understand. The documentation of
-the prorgam is usually written in a separate directory, and is often outdated
-compared to the code.
-
-
-
-Literate programming is a different approach to programming,
-where the program is considered as a publishable-quality document. Most of
-the lines of the source files are text, mathematical formulas, tables,
-figures, etc , and the lines of code are just the translation in a computer
-language of the ideas and algorithms expressed in the text. More importantly,
-the "document" is structured like a text document with sections, subsections,
-a bibliography, a table of contents etc , and the place where pieces of code
-appear are the places where they should belong for the reader to understand
-the logic of the program, not the places where the compiler expects to find
-them. Both the publishable-quality document and the binary executable are
-produced from the same source files.
-
-
-
-Literate programming is particularly well adapted in this context, as the
-central part of this project is the documentation of an API. The
-implementation of the algorithms is just an expression of the algorithms in a
-language that can be compiled, so that the correctness of the algorithms can
-be tested.
-
-
-
-We have chosen to write the source files in org-mode format,
-as any text editor can be used to edit org-mode files. To
-produce the documentation, there exists multiple possibilities to convert
-org-mode files into different formats such as HTML or PDF. The source code is
-easily extracted from the org-mode files invoking the Emacs text editor from
-the command-line in the Makefile, and then the produced files are compiled.
-Moreover, within the Emacs text editor the source code blocks can be executed
-interactively, in the same spirit as Jupyter notebooks.
-
-
-
-Note that Emacs is not needed for end users because the distributed
-tarball contains the generated source code.
-
-
-
-
-
-
3.2 Source code editing
-
-
-For a tutorial on literate programming with org-mode, follow this link .
-
-
-
-Any text editor can be used to edit org-mode files. For a better
-user experience Emacs is recommended. For users hating Emacs, it
-is good to know that Emacs can behave like Vim when switched into
-``Evil'' mode.
-
-
-
-In the tools/init.el file, we provide a minimal Emacs configuration
-file for vim users. This file should be copied into .emacs.d/init.el.
-
-
-
-For users with a preference for Jupyter notebooks, we also provide the
-tools/nb_to_org.sh script can convert jupyter notebooks into org-mode
-files.
-
-
-
-Note that pandoc can be used to convert multiple markdown formats into
-org-mode.
-
-
-
-
-
-
3.3 Choice of the programming language
-
-
-Most of the codes of the TREX CoE are written in Fortran with some
-scripts in Bash and Python. Outside of the CoE, Fortran is also
-important in QMC codes (Casino, Amolqc), and other important
-languages used by the community are C and C++ (QMCPack, QWalk),
-Julia and Rust are gaining in popularity. We want QMCkl to be
-compatible with all of these languages, so the QMCkl API has to be
-compatible with the C language since libraries with a C-compatible
-API can be used in every other language.
-
-
-
-High-performance versions of QMCkl, with the same API, can be
-rewritten by HPC experts. These optimized libraries will be tuned
-for specific architectures, among which we can cite x86 based
-processors, and GPU accelerators. Nowadays, the most efficient
-software tools to take advantage of low-level features
-(intrinsics, prefetching, aligned or pinned memory allocation,
-…) are for C++ developers. It is highly probable that optimized
-implementations will be written in C++, but as the API is
-C-compatible this doesn't pose any problem for linking the library
-in other languages.
-
-
-
-Fortran is one of the most common languages used by the community,
-and is simple enough to make the algorithms readable both by
-experts in QMC, and experts in HPC. Hence we propose in this
-pedagogical implementation of QMCkl to use Fortran to express the
-QMC algorithms. However, for internal functions related to system
-programming, the C language is more natural than Fortran.
-
-
-
-As QMCkl appears like a C library, for each Fortran function there
-is an iso_c_binding interface to make the Fortran function
-callable from C. It is this C interface which is exposed to the
-user. As a consequence, the Fortran users of the library never
-call directly the Fortran routines, but call instead the C binding
-function and an iso_c_binding is still required:
-
-
-
- ISO_C_BINDING ISO_C_BINDING
-Fortran ---------------> C ---------------> Fortran
-
-
-
- The name of the Fortran source files should end with _f.f90 to
-be properly handled by the Makefile and to avoid collision of
-object files (*.o) with the compiled C source files. The names
-of the functions defined in Fortran should be the same as those
-exposed in the API suffixed by _f.
-
-
-
-For more guidelines on using Fortran to generate a C interface, see
-this link .
-
-
-
-
-
-
3.4 Coding rules
-
-
-The authors should follow the recommendations of the C99
-SEI+CERT C Coding Standard .
-
-
-
-Compliance can be checked with cppcheck as:
-
-
-
-
cppcheck --addon=cert --enable=all *.c &> cppcheck.out
-# or
-make cppcheck ; cat cppcheck.out
-
-
-
-
-
-
-
3.5 Design of the library
-
-
-The proposed API should allow the library to: deal with memory transfers
-between CPU and accelerators, and to use different levels of floating-point
-precision. We chose a multi-layered design with low-level and high-level
-functions (see below).
-
-
-
-
-
-
3.6 Naming conventions
-
-
-To avoid namespace collisions, we use qmckl_ as a prefix for all exported
-functions and variables. All exported header files should have a file name
-prefixed with qmckl_.
-
-
-
-If the name of the org-mode file is xxx.org, the name of the
-produced C files should be xxx.c and xxx.h and the name of the
-produced Fortran file should be xxx.f90.
-
-
-
-In the names of the variables and functions, only the singular
-form is allowed.
-
-
-
-
-
-
3.7 Application programming interface
-
-
-In the C language, the number of bits used by the integer types can change
-from one architecture to another one. To circumvent this problem, we choose to
-use the integer types defined in <stdint.h> where the number of bits used for
-the integers are fixed.
-
-
-
-To ensure that the library will be easily usable in any other language
-than C, we restrict the data types in the interfaces to the following:
-
-
-32-bit and 64-bit integers, scalars and and arrays (int32_t and int64_t)
-32-bit and 64-bit floats, scalars and and arrays (float and double)
-Pointers are always casted into 64-bit integers, even on legacy 32-bit architectures
-ASCII strings are represented as a pointers to character arrays
-and terminated by a '\0' character (C convention).
-Complex numbers can be represented by an array of 2 floats.
-Boolean variables are stored as integers, 1 for true and 0 for false
-Floating point variables should be by default double unless explicitly mentioned
-integers used for counting should always be int64_t
-
-
-
-To facilitate the use in other languages than C, we will provide some
-bindings in other languages in other repositories.
-
-
-
-
-
-
3.8 Global state
-
-
-Global variables should be avoided in the library, because it is
-possible that one single program needs to use multiple instances
-of the library. To solve this problem we propose to use a pointer
-to a contextqmckl_context_create function. The =context= contains the global
-state of the library, and is used as the first argument of many
-QMCkl functions.
-
-
-
-The internal structure of the context is not specified, to give a
-maximum of freedom to the different implementations. Modifying
-the state is done by setters and getters, prefixed by
-qmckl_set_ an qmckl_get_.
-
-
-
-
-
-
3.9 Headers
-
-
-A single qmckl.h header to be distributed by the library
-is built by concatenating some of the produced header files.
-To facilitate building the qmckl.h file, we separate types from
-function declarations in headers. Types should be defined in header
-files suffixed by _type.h, and functions in files suffixed by
-_func.h.
-As these files will be concatenated in a single file, they should
-not be guarded by #ifndef *_H, and they should not include other
-produced headers.
-
-
-
-Some particular types that are not exported need to be known by the
-context, and there are some functions to update instances of these
-types contained inside the context. For example, a
-qmckl_numprec_struct is present in the context, and the function
-qmckl_set_numprec_range takes a context as a parameter, and set a
-value in the qmckl_numprec_struct contained in the context.
-Because of these intricate dependencies, a private header is
-created, containing the qmckl_numprec_struct. This header is
-included in the private header file which defines the type of the
-context. Header files for private types are suffixed by _private_type.h
-and header files for private functions are suffixed by _private_func.h.
-Fortran interfaces should also be written in the *fh_func.f90 file,
-and the types definitions should be written in the *fh_type.f90 file.
-
-
-
-
-
-
-
-
-
-File
-Scope
-Description
-
-
-
-
-*_type.hPublic
-Type definitions
-
-
-
-*_func.hPublic
-Function definitions
-
-
-
-*_private_type.hPrivate
-Type definitions
-
-
-
-*_private_func.hPrivate
-Function definitions
-
-
-
-*fh_type.f90Public
-Fortran type definitions
-
-
-
-*fh_func.f90Public
-Fortran function definitions
-
-
-
-
-
-
-
-
3.10 Low-level functions
-
-
-Low-level functions are very simple functions which are leaves of
-the function call tree (they don't call any other QMCkl function).
-
-
-
-These functions are pure , and unaware of the QMCkl
-context
-
-
-
-
-
3.11 High-level functions
-
-
-High-level functions are at the top of the function call tree.
-They are able to choose which lower-level function to call
-depending on the required precision, and do the corresponding type
-conversions. These functions are also responsible for allocating
-temporary storage, to simplify the use of accelerators.
-
-
-
-
-
-
3.12 Numerical precision
-
-
-The minimal 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 context
-
-
-In order to automatize numerical accuracy tests, QMCkl uses
-Verificarlo and its CI functionality. You can read Verificarlo CI's
-documentation at the following link . Reading it is advised to
-understand the remainder of this section.
-
-
-
-To enable support for Verificarlo CI tests when building the
-library, use the following configure command :
-
-
-
-
./configure CC =verificarlo-f FC =verificarlo-f --host=x86_64 --enable-vfc_ci
-
-
-
-
-Note that this does require an install of Verificarlo with
-Fortran support . Enabling the support for CI will define the
-VFC_CI preprocessor variable which use will be explained now.
-
-
-
-As explained in the documentation, Verificarlo CI uses a probes
-system to export variables from test programs to the tools itself.
-To make tests easier to use, QMCkl has its own interface to the
-probes system. To make the system very easy to use, these functions
-are always defined, but will behave differently depending on the
-VFC_CI preprocessor variable. There are 3 functions at your
-disposal. When the CI is enabled, they will place a vfc_ci probe
-as if calling vfc_probes directly. Otherwise, they will either do
-nothing or perform a check on the tested value and return its result
-as a boolean that you are free to use or ignore.
-Here are these 3 functions :
-
-
-
-qmckl_probe : place a normal probe witout any check. Won't do anything when vfc_ci is disabled (false is returned).qmckl_probe_check : place a probe with an absolute check. If vfc_ci is disabled, this will return the result of an absolute check (|val - ref| < accuracy target ?). If the check fails, true is returned (false otherwise).qmckl_probe_check_relative : place a probe with a relative check. If vfc_ci is disabled, this will return the result of a relative check (|val - ref| / ref < accuracy target?). If the check fails, true is returned (false otherwise).
-
-
-
-If you need more detail on these functions or their Fortran
-interfaces, have a look at the tools/qmckl_probes files.
-
-
-
-Finally, if you need to add a QMCkl kernel to the CI tests
-or modify an existing one, you should pay attention to the
-following points :
-
-
-
-you should add the new kernel to the vfc_tests_config.json file, which controls the backends and repetitions for each executable. More details can be found in the vfc_ci documentation.
-
-in order to call the qmckl_probes functions from Fortran, import the qmckl_probes_f module.
-
-if your tests include some asserts that rely on accurate FP values, you should probably wrap them inside a #ifndef VFC_CI statement, as the asserts would otherwise risk to fail when executed with the different Verificarlo backends.
-
-
-
-
-
-
3.13 Algorithms
-
-
-Reducing the scaling of an algorithm usually implies also reducing
-its arithmetic complexity (number of flops per byte). Therefore,
-for small sizes \(\mathcal{O}(N^3)\) and \(\mathcal{O}(N^2)\)
-algorithms are better adapted than linear scaling algorithms. As
-QMCkl is a general purpose library, multiple algorithms should be
-implemented adapted to different problem sizes.
-
-
-
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
Atomic Orbitals
-
-
Atomic Orbitals
-
-
-
-
1 Introduction
-
-
-The atomic basis set is defined as a list of shells. Each shell \(s\) is
-centered on a nucleus \(A\), possesses a given angular momentum \(l\) and a
-radial function \(R_s\). The radial function is a linear combination of
-primitive functions that can be of type Slater (\(p=1\)) or
-Gaussian (\(p=2\)):
-
-
-
-\[
- R_s(\mathbf{r}) = \mathcal{N}_s |\mathbf{r}-\mathbf{R}_A|^{n_s}
- \sum_{k=1}^{N_{\text{prim}}} a_{ks}\, f_{ks}
- \exp \left( - \gamma_{ks} | \mathbf{r}-\mathbf{R}_A | ^p \right).
-\]
-
-
-
-In the case of Gaussian functions, \(n_s\) is always zero. The
-normalization factor \(\mathcal{N}_s\) ensures that all the functions of
-the shell are normalized (integrate) to unity. Usually, basis sets are
-given a combination of normalized primitives, so the normalization
-coefficients of the primitives, \(f_{ks}\), need also to be provided.
-
-
-
-Atomic orbitals (AOs) are defined as
-
-
-
-\[
-\chi_i (\mathbf{r}) = \mathcal{M}_i\, P_{\eta(i)}(\mathbf{r})\, R_{\theta(i)} (\mathbf{r})
-\]
-
-
-
-where \(\theta(i)\) returns the shell on which the AO is expanded, and
-\(\eta(i)\) denotes which angular function is chosen and \(P\) are the
-generating functions of the given angular momentum \(\eta(i)\). Here,
-the parameter \(\mathcal{M}_i\) is an extra parameter which allows the
-normalization of the different functions of the same shell to be
-different, as in GAMESS for example.
-
-
-
-In this section we describe first how the basis set is stored in the
-context, and then we present the kernels used to compute the values,
-gradients and Laplacian of the atomic basis functions.
-
-
-
-
-
-
2 Context
-
-
-
-
2.1 Constant data
-
-
-The following arrays are stored in the context, and need to be set
-when initializing the library:
-
-
-
-
-
-
-
-
-
-Variable
-Type
-Description
-
-
-
-
-typecharGaussian ('G') or Slater ('S')
-
-
-
-shell_numint64_tNumber of shells
-
-
-
-prim_numint64_tTotal number of primitives
-
-
-
-nucleus_indexint64_t[nucl_num]Index of the first shell of each nucleus
-
-
-
-nucleus_shell_numint64_t[nucl_num]Number of shells per nucleus
-
-
-
-shell_ang_momint32_t[shell_num]Angular momentum of each shell
-
-
-
-shell_prim_numint64_t[shell_num]Number of primitives in each shell
-
-
-
-shell_prim_indexint64_t[shell_num]Address of the first primitive of each shell in the EXPONENT array
-
-
-
-shell_factordouble[shell_num]Normalization factor for each shell
-
-
-
-exponentdouble[prim_num]Array of exponents
-
-
-
-coefficientdouble[prim_num]Array of coefficients
-
-
-
-prim_factordouble[prim_num]Normalization factors of the primtives
-
-
-
-ao_numint64_tNumber of AOs
-
-
-
-ao_cartesianboolIf true, use polynomials. Otherwise, use spherical harmonics
-
-
-
-ao_factordouble[ao_num]Normalization factor of the AO
-
-
-
-
-
-For H2 with the following basis set,
-
-
-
-HYDROGEN
-S 5
- 1 3.387000E+01 6.068000E-03
- 2 5.095000E+00 4.530800E-02
- 3 1.159000E+00 2.028220E-01
- 4 3.258000E-01 5.039030E-01
- 5 1.027000E-01 3.834210E-01
-S 1
- 1 3.258000E-01 1.000000E+00
-S 1
- 1 1.027000E-01 1.000000E+00
-P 1
- 1 1.407000E+00 1.000000E+00
-P 1
- 1 3.880000E-01 1.000000E+00
-D 1
- 1 1.057000E+00 1.0000000
-
-
-
-we have:
-
-
-
-type = 'G'
-shell_num = 12
-prim_num = 20
-ao_num = 38
-
-nucleus_index = [0 , 6]
-
-shell_ang_mom = [0, 0, 0, 1, 1, 2, 0, 0, 0, 1, 1, 2]
-shell_factor = [ 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.]
-shell_prim_num = [5, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1]
-shell_prim_index = [0 , 5 , 6 , 7 , 8 , 9 , 10, 15, 16, 17, 18, 19]
-
-exponent = [ 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027, 1.407,
- 0.388, 1.057, 33.87, 5.095, 1.159, 0.3258, 0.1027, 0.3258, 0.1027, 1.407,
- 0.388, 1.057]
-
-coefficient = [ 0.006068, 0.045308, 0.202822, 0.503903, 0.383421, 1.0, 1.0,
- 1.0, 1.0, 1.0, 0.006068, 0.045308, 0.202822, 0.503903, 0.383421, 1.0, 1.0,
- 1.0, 1.0, 1.0]
-
-prim_factor = [ 1.0006253235944540e+01, 2.4169531573445120e+00, 7.9610924849766440e-01
- 3.0734305383061117e-01, 1.2929684417481876e-01, 3.0734305383061117e-01,
- 1.2929684417481876e-01, 2.1842769845268308e+00, 4.3649547399719840e-01,
- 1.8135965626177861e+00, 1.0006253235944540e+01, 2.4169531573445120e+00,
- 7.9610924849766440e-01, 3.0734305383061117e-01, 1.2929684417481876e-01,
- 3.0734305383061117e-01, 1.2929684417481876e-01, 2.1842769845268308e+00,
- 4.3649547399719840e-01, 1.8135965626177861e+00 ]
-
-
-
-A scalar variable $V$ present in this table can be set or get by
-calling the functions:
-
-
-
-
qmckl_exit_code qmckl_set_ao_basis_$V$ ( qmckl_context context ,
- const $type_of_V$ $V$);
-
-qmckl_exit_code qmckl_get_ao_basis_$V$ ( const qmckl_context context ,
- $type_of_V$ const $V$);
-
-
-
-
-
interface
- integer (c_int32_t ) function qmckl_set_ao_basis_$V$ (context, $V$) &
- bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- $f_type_of_V$ , intent (in) , value :: $V$
- end function qmckl_set_ao_basis_$V$
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_get_ao_basis_$V$ (context, $V$) &
- bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- $f_type_of_V$ , intent (out) :: $V$
- end function qmckl_get_ao_basis_$V$
-end interface
-
-
-
-For array variables, use the rule:
-
-
-
-
qmckl_exit_code qmckl_set_ao_basis_$V$ ( qmckl_context context ,
- const $type_of_V$ $V$,
- const int64_t size_max );
-
-qmckl_exit_code qmckl_get_ao_basis_$V$ ( const qmckl_context context ,
- $type_of_V$ const $V$,
- const int64_t size_max );
-
-
-
-
-
interface
- integer (c_int32_t ) function qmckl_set_ao_basis_$V$ (context, &
- $V$, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- $f_type_of_V$ , intent (in) , value :: $V$
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_set_ao_basis_$V$
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_get_ao_basis_$V$ (context, &
- $V$, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- $f_type_of_V$ , intent (out) :: $V$
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_get_ao_basis_$V$
-end interface
-
-
-
-
-
-
2.1.1 Initialization functions
-
-
-size_max is the dimension of the input array, which should be
-equal of larger than the value given in the table of section 2 .
-
-
-
-
-
2.1.1.1 C interface
-
-
-To set the basis set, all the following functions need to be
-called.
-
-
-
-
qmckl_exit_code
-qmckl_set_ao_basis_type (qmckl_context context ,
- const char basis_type );
-
-
-
-
-
qmckl_exit_code
-qmckl_set_ao_basis_shell_num (qmckl_context context ,
- const int64_t shell_num );
-
-
-
-
-
qmckl_exit_code
-qmckl_set_ao_basis_prim_num (qmckl_context context ,
- const int64_t prim_num );
-
-
-
-
-
qmckl_exit_code
-qmckl_set_ao_basis_nucleus_shell_num (qmckl_context context ,
- const int64_t * nucleus_shell_num ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_set_ao_basis_nucleus_index (qmckl_context context ,
- const int64_t * nucleus_index ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_set_ao_basis_shell_ang_mom (qmckl_context context ,
- const int32_t * shell_ang_mom ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_set_ao_basis_shell_prim_num (qmckl_context context ,
- const int64_t * shell_prim_num ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_set_ao_basis_shell_prim_index (qmckl_context context ,
- const int64_t * shell_prim_index ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_set_ao_basis_shell_factor (qmckl_context context ,
- const double * shell_factor ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_set_ao_basis_exponent (qmckl_context context ,
- const double * exponent ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_set_ao_basis_coefficient (qmckl_context context ,
- const double * coefficient ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_set_ao_basis_prim_factor (qmckl_context context ,
- const double * prim_factor ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_set_ao_basis_ao_num (qmckl_context context ,
- const int64_t ao_num );
-
-
-
-
-
qmckl_exit_code
-qmckl_set_ao_basis_ao_factor (qmckl_context context ,
- const double * ao_factor ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_set_ao_basis_cartesian (qmckl_context context ,
- const bool cartesian );
-
-
-
-
-
-
-
2.1.1.2 Fortran interface
-
-
-
interface
- integer (c_int32_t ) function qmckl_set_ao_basis_type (context, &
- basis_type) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- character (c_char ) , intent (in) , value :: basis_type
- end function qmckl_set_ao_basis_type
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_set_ao_basis_shell_num(context, &
- num) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- integer (c_int64_t ) , intent (in) , value :: num
- end function qmckl_set_ao_basis_shell_num
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_set_ao_basis_prim_num(context, &
- num) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- integer (c_int64_t ) , intent (in) , value :: num
- end function qmckl_set_ao_basis_prim_num
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_set_ao_basis_nucleus_index(context, &
- idx, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- integer (c_int64_t ) , intent (in) :: idx(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_set_ao_basis_nucleus_index
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_set_ao_basis_nucleus_shell_num(context, &
- shell_num, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- integer (c_int64_t ) , intent (in) :: shell_num(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_set_ao_basis_nucleus_shell_num
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_set_ao_basis_shell_ang_mom(context, &
- shell_ang_mom, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- integer (c_int32_t ) , intent (in) :: shell_ang_mom(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_set_ao_basis_shell_ang_mom
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_set_ao_basis_shell_prim_num(context, &
- shell_prim_num, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- integer (c_int64_t ) , intent (in) :: shell_prim_num(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_set_ao_basis_shell_prim_num
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_set_ao_basis_shell_prim_index(context, &
- shell_prim_index, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- integer (c_int64_t ) , intent (in) :: shell_prim_index(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_set_ao_basis_shell_prim_index
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_set_ao_basis_shell_factor(context, &
- shell_factor, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- real (c_double ) , intent (in) :: shell_factor(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_set_ao_basis_shell_factor
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_set_ao_basis_exponent(context, &
- exponent, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- real (c_double ) , intent (in) :: exponent(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_set_ao_basis_exponent
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_set_ao_basis_coefficient(context, &
- coefficient, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- real (c_double ) , intent (in) :: coefficient(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_set_ao_basis_coefficient
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_set_ao_basis_prim_factor(context, &
- prim_factor, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- real (c_double ) , intent (in) :: prim_factor(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_set_ao_basis_prim_factor
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_set_ao_basis_ao_num(context, &
- num) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- integer (c_int64_t ) , intent (in) , value :: num
- end function qmckl_set_ao_basis_ao_num
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_set_ao_basis_cartesian(context, &
- cartesian) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- logical (c_bool ) , intent (in) , value :: cartesian
- end function qmckl_set_ao_basis_cartesian
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_set_ao_basis_ao_factor(context, &
- ao_factor, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- real (c_double ) , intent (in) :: ao_factor(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_set_ao_basis_ao_factor
-end interface
-
-
-
-
-
-
-
-
2.1.2 Access functions
-
-
-size_max is the dimension of the input array, which should be
-equal of larger than the value given in the table of section 2 .
-
-
-
-
-
2.1.2.1 C interface
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_type (const qmckl_context context ,
- char * const basis_type );
-
-
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_shell_num (const qmckl_context context ,
- int64_t * const shell_num );
-
-
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_prim_num (const qmckl_context context ,
- int64_t * const prim_num );
-
-
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_nucleus_shell_num (const qmckl_context context ,
- int64_t * const nucleus_shell_num ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_nucleus_index (const qmckl_context context ,
- int64_t * const nucleus_index ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_shell_ang_mom (const qmckl_context context ,
- int32_t * const shell_ang_mom ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_shell_prim_num (const qmckl_context context ,
- int64_t * const shell_prim_num ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_shell_prim_index (const qmckl_context context ,
- int64_t * const shell_prim_index ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_shell_factor (const qmckl_context context ,
- double * const shell_factor ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_exponent (const qmckl_context context ,
- double * const exponent ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_coefficient (const qmckl_context context ,
- double * const coefficient ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_prim_factor (const qmckl_context context ,
- double * const prim_factor ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_ao_num (const qmckl_context context ,
- int64_t * const ao_num );
-
-
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_ao_factor (const qmckl_context context ,
- double * const ao_factor ,
- const int64_t size_max );
-
-
-
-
-When all the data for the AOs have been provided, the following
-function returns true.
-
-
-
-
bool qmckl_ao_basis_provided (const qmckl_context context );
-
-
-
-
-
-
-
2.1.2.2 Fortran interface
-
-
-
interface
- integer (c_int32_t ) function qmckl_get_ao_basis_type (context, &
- basis_type) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- character (c_char ) , intent (out) :: basis_type
- end function qmckl_get_ao_basis_type
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_get_ao_basis_shell_num(context, &
- num) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- integer (c_int64_t ) , intent (out) :: num
- end function qmckl_get_ao_basis_shell_num
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_get_ao_basis_prim_num(context, &
- num) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- integer (c_int64_t ) , intent (out) :: num
- end function qmckl_get_ao_basis_prim_num
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_get_ao_basis_nucleus_shell_num(context, &
- shell_num, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- integer (c_int64_t ) , intent (out) :: shell_num(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_get_ao_basis_nucleus_shell_num
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_get_ao_basis_nucleus_index(context, &
- idx, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- integer (c_int64_t ) , intent (out) :: idx(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_get_ao_basis_nucleus_index
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_get_ao_basis_shell_ang_mom(context, &
- shell_ang_mom, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- integer (c_int32_t ) , intent (out) :: shell_ang_mom(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_get_ao_basis_shell_ang_mom
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_get_ao_basis_shell_prim_num(context, &
- shell_prim_num, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- integer (c_int64_t ) , intent (out) :: shell_prim_num(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_get_ao_basis_shell_prim_num
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_get_ao_basis_shell_prim_index(context, &
- shell_prim_index, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- integer (c_int64_t ) , intent (out) :: shell_prim_index(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_get_ao_basis_shell_prim_index
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_get_ao_basis_shell_factor(context, &
- shell_factor, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- real (c_double ) , intent (out) :: shell_factor(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_get_ao_basis_shell_factor
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_get_ao_basis_exponent(context, &
- exponent, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- real (c_double ) , intent (out) :: exponent(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_get_ao_basis_exponent
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_get_ao_basis_coefficient(context, &
- coefficient, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- real (c_double ) , intent (out) :: coefficient(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_get_ao_basis_coefficient
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_get_ao_basis_prim_factor(context, &
- prim_factor, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- real (c_double ) , intent (out) :: prim_factor(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_get_ao_basis_prim_factor
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_get_ao_basis_ao_num(context, &
- num) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- integer (c_int64_t ) , intent (out) :: num
- end function qmckl_get_ao_basis_ao_num
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_get_ao_basis_cartesian(context, &
- cartesian) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- logical (c_bool ) , intent (out) :: cartesian
- end function qmckl_get_ao_basis_cartesian
-end interface
-
-interface
- integer (c_int32_t ) function qmckl_get_ao_basis_ao_factor(context, &
- ao_factor, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
- integer (c_int64_t ) , intent (in) , value :: context
- real (c_double ) , intent (out) :: ao_factor(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function qmckl_get_ao_basis_ao_factor
-end interface
-
-
-
-
-
-
-
-
-
2.2 Computed data
-
-
-The following data is computed as described in the next sections:
-
-
-
-
-
-
-
-
-
-Variable
-Type
-Description
-
-
-
-
-primitive_vgldouble[point_num][5][prim_num]Value, gradients, Laplacian of the primitives at current positions
-
-
-
-primitive_vgl_dateuint64_tLast modification date of Value, gradients, Laplacian of the primitives at current positions
-
-
-
-shell_vgldouble[point_num][5][shell_num]Value, gradients, Laplacian of the primitives at current positions
-
-
-
-shell_vgl_dateuint64_tLast modification date of Value, gradients, Laplacian of the AOs at current positions
-
-
-
-ao_vgldouble[point_num][5][ao_num]Value, gradients, Laplacian of the AOs at current positions
-
-
-
-ao_vgl_dateuint64_tLast modification date of Value, gradients, Laplacian of the AOs at current positions
-
-
-
-ao_valuedouble[point_num][ao_num]Values of the the AOs at current positions
-
-
-
-ao_value_dateuint64_tLast modification date of the values of the AOs at current positions
-
-
-
-
-
-
-
2.2.1 After initialization
-
-
-When the basis set is completely entered, extra data structures may be
-computed to accelerate the calculations. The primitives within each
-contraction are sorted in ascending order of their exponents, such
-that as soon as a primitive is zero all the following functions
-vanish. Also, it is possible to compute a nuclear radius beyond which
-all the primitives are zero up to the numerical accuracy defined in
-the context.
-
-
-
-
-
-
2.2.2 TODO HPC-specific data structures
-
-
-For faster access, we provide extra arrays for the shell information as:
-
-
-\(C_{psa}\) = coef_per_nucleus[inucl][ishell][iprim]
-\(\gamma_{pa}\) expo_per_nucleus[inucl][iprim]
-
-
-
-such that the computation of the radial parts can be vectorized.
-
-
-
-Exponents are sorted in increasing order to exit loops quickly,
-and only unique exponents are kept. This also allows to pack the
-exponents to enable vectorization of exponentials.
-
-
-
-The computation of the radial part is made as
-\[
- R_{sa} = \sum_p C_{psa} \gamma_{pa}
- \]
-which is a matrix-vector product.
-
-
-
-
-
-
2.2.3 Access functions
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_primitive_vgl (qmckl_context context ,
- double * const primitive_vgl ,
- const int64_t size_max );
-
-
-
-
-Returns the array of values, gradients an Laplacian of primitive
-basis functions evaluated at the current coordinates.
-See section 3.2 .
-
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_shell_vgl (qmckl_context context ,
- double * const shell_vgl ,
- const int64_t size_max );
-
-
-
-
-Returns the array of values, gradients an Laplacian of contracted shells
-evaluated at the current coordinates. See section 3.3 .
-
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_ao_vgl (qmckl_context context ,
- double * const ao_vgl ,
- const int64_t size_max );
-
-
-
-
-Returns the array of values, gradients an Laplacian of the atomic orbitals
-evaluated at the current coordinates.
-See section 5 .
-
-
-
-Uses the given array to compute the VGL.
-
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_ao_vgl_inplace (qmckl_context context ,
- double * const ao_vgl ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_ao_value (qmckl_context context ,
- double * const ao_value ,
- const int64_t size_max );
-
-
-
-
-Returns the array of values of the atomic orbitals evaluated at
-the current coordinates. See section 5 .
-
-
-
-Uses the given array to compute the value.
-
-
-
-
qmckl_exit_code
-qmckl_get_ao_basis_ao_value_inplace (qmckl_context context ,
- double * const ao_value ,
- const int64_t size_max );
-
-
-
-
-
-
-
-
-
3 Radial part
-
-
-
-
3.1 General functions for Gaussian basis functions
-
-
-qmckl_ao_gaussian_vgl computes the values, gradients and
-Laplacians at a given point of n Gaussian functions centered at
-the same point:
-
-
-
-\[ v_i = \exp(-a_i |X-R|^2) \]
-\[ \nabla_x v_i = -2 a_i (X_x - R_x) v_i \]
-\[ \nabla_y v_i = -2 a_i (X_y - R_y) v_i \]
-\[ \nabla_z v_i = -2 a_i (X_z - R_z) v_i \]
-\[ \Delta v_i = a_i (4 |X-R|^2 a_i - 6) v_i \]
-
-
-
-
-
-
-
-
-
-Variable
-Type
-Description
-
-
-
-
-contextqmckl_contextGlobal state
-
-
-
-X(3)double[3]Array containing the coordinates of the points
-
-
-
-R(3)double[3]Array containing the x,y,z coordinates of the center
-
-
-
-nint64_tNumber of computed Gaussians
-
-
-
-A(n)double[n]Exponents of the Gaussians
-
-
-
-VGL(ldv,5)double[5][ldv]Value, gradients and Laplacian of the Gaussians
-
-
-
-ldvint64_tLeading dimension of array VGL
-
-
-
-
-
-Requirements:
-
-
-
-context ≠ 0n > 0ldv >= 5A(i) > 0 for all iX is allocated with at least \(3 \times 8\) bytesR is allocated with at least \(3 \times 8\) bytesA is allocated with at least \(n \times 8\) bytesVGL is allocated with at least \(n \times 5 \times 8\) bytes
-
-
-
qmckl_exit_code
-qmckl_ao_gaussian_vgl (const qmckl_context context ,
- const double *X ,
- const double *R ,
- const int64_t *n ,
- const int64_t *A ,
- const double *VGL ,
- const int64_t ldv );
-
-
-
-
-
integer function qmckl_ao_gaussian_vgl_f (context, X, R, n, A, VGL, ldv) result(info)
- use qmckl
- implicit none
- integer *8 , intent (in) :: context
- real *8 , intent (in) :: X(3), R(3)
- integer *8 , intent (in) :: n
- real *8 , intent (in) :: A(n)
- real *8 , intent (out) :: VGL(ldv,5)
- integer *8 , intent (in) :: ldv
-
- integer *8 :: i,j
- real *8 :: Y(3), r2, t, u, v
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (n <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- if (ldv < n) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
-
- do i=1,3
- Y(i) = X(i) - R(i)
- end do
- r2 = Y(1)*Y(1) + Y(2)*Y(2) + Y(3)*Y(3)
-
- do i=1,n
- VGL(i,1) = dexp(-A(i) * r2)
- end do
-
- do i=1,n
- VGL(i,5) = A(i) * VGL(i,1)
- end do
-
- t = -2.d0 * ( X(1) - R(1) )
- u = -2.d0 * ( X(2) - R(2) )
- v = -2.d0 * ( X(3) - R(3) )
-
- do i=1,n
- VGL(i,2) = t * VGL(i,5)
- VGL(i,3) = u * VGL(i,5)
- VGL(i,4) = v * VGL(i,5)
- end do
-
- t = 4.d0 * r2
- do i=1,n
- VGL(i,5) = (t * A(i) - 6.d0) * VGL(i,5)
- end do
-
-end function qmckl_ao_gaussian_vgl_f
-
-
-
-
-
-
-
3.2 Computation of primitives
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-prim_numint64_tin
-Number of primitives
-
-
-
-point_numint64_tin
-Number of points considered
-
-
-
-nucl_numint64_tin
-Number of nuclei
-
-
-
-nucleus_prim_indexint64_t[nucl_num]in
-Index of the 1st primitive of each nucleus
-
-
-
-coorddouble[3][point_num]in
-Coordinates
-
-
-
-nucl_coorddouble[3][nucl_num]in
-Nuclear coordinates
-
-
-
-expodouble[prim_num]in
-Exponents of the primitives
-
-
-
-primitive_vgldouble[point_num][5][prim_num]out
-Value, gradients and Laplacian of the primitives
-
-
-
-
-
-
qmckl_exit_code qmckl_compute_ao_basis_primitive_gaussian_vgl (
- const qmckl_context context ,
- const int64_t prim_num ,
- const int64_t point_num ,
- const int64_t nucl_num ,
- const int64_t * nucleus_prim_index ,
- const double * coord ,
- const double * nucl_coord ,
- const double * expo ,
- double * const primitive_vgl );
-
-
-
-
-
-
integer function qmckl_compute_ao_basis_primitive_gaussian_vgl_f( &
- context, prim_num, point_num, nucl_num, &
- nucleus_prim_index, coord, nucl_coord, &
- expo, primitive_vgl) &
- result (info)
-
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: prim_num
- integer *8 , intent (in) :: nucl_num
- integer *8 , intent (in) :: point_num
- integer *8 , intent (in) :: nucleus_prim_index(nucl_num+1)
- double precision , intent (in) :: coord(point_num,3)
- double precision , intent (in) :: nucl_coord(nucl_num,3)
- double precision , intent (in) :: expo(prim_num)
- double precision , intent (out) :: primitive_vgl(prim_num,5,point_num)
-
- integer *8 :: inucl, iprim, ipoint
- double precision :: x, y, z, two_a, ar2, r2, v, cutoff
-
- info = QMCKL_SUCCESS
-
- ! Don't compute exponentials when the result will be almost zero.
- cutoff = 27.631021115928547 ! -dlog(1.d-12)
-
- do inucl=1,nucl_num
- ! C is zero-based, so shift bounds by one
- do iprim = nucleus_prim_index(inucl)+1, nucleus_prim_index(inucl+1)
- do ipoint = 1, point_num
- x = coord(ipoint,1) - nucl_coord(inucl,1)
- y = coord(ipoint,2) - nucl_coord(inucl,2)
- z = coord(ipoint,3) - nucl_coord(inucl,3)
-
- r2 = x*x + y*y + z*z
- ar2 = expo(iprim)*r2
- if (ar2 > cutoff) cycle
-
- v = dexp(-ar2)
- two_a = -2.d0 * expo(iprim) * v
-
- primitive_vgl(iprim, 1, ipoint) = v
- primitive_vgl(iprim, 2, ipoint) = two_a * x
- primitive_vgl(iprim, 3, ipoint) = two_a * y
- primitive_vgl(iprim, 4, ipoint) = two_a * z
- primitive_vgl(iprim, 5, ipoint) = two_a * (3.d0 - 2.d0*ar2)
-
- end do
- end do
- end do
-
-end function qmckl_compute_ao_basis_primitive_gaussian_vgl_f
-
-
-
-
-
-
-
3.3 Computation of shells
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-prim_numint64_tin
-Number of primitives
-
-
-
-shell_numint64_tin
-Number of shells
-
-
-
-point_numint64_tin
-Number of points
-
-
-
-nucl_numint64_tin
-Number of nuclei
-
-
-
-nucleus_shell_numint64_t[nucl_num]in
-Number of shells for each nucleus
-
-
-
-nucleus_indexint64_t[nucl_num]in
-Index of the 1st shell of each nucleus
-
-
-
-nucleus_rangedouble[nucl_num]in
-Range of the nucleus
-
-
-
-shell_prim_indexint64_t[shell_num]in
-Index of the 1st primitive of each shell
-
-
-
-shell_prim_numint64_t[shell_num]in
-Number of primitives per shell
-
-
-
-coorddouble[3][point_num]in
-Coordinates
-
-
-
-nucl_coorddouble[3][nucl_num]in
-Nuclear coordinates
-
-
-
-expodouble[prim_num]in
-Exponents of the primitives
-
-
-
-coef_normalizeddouble[prim_num]in
-Coefficients of the primitives
-
-
-
-shell_vgldouble[point_num][5][shell_num]out
-Value, gradients and Laplacian of the shells
-
-
-
-
-
-
qmckl_exit_code qmckl_compute_ao_basis_shell_gaussian_vgl (
- const qmckl_context context ,
- const int64_t prim_num ,
- const int64_t shell_num ,
- const int64_t point_num ,
- const int64_t nucl_num ,
- const int64_t * nucleus_shell_num ,
- const int64_t * nucleus_index ,
- const double * nucleus_range ,
- const int64_t * shell_prim_index ,
- const int64_t * shell_prim_num ,
- const double * coord ,
- const double * nucl_coord ,
- const double * expo ,
- const double * coef_normalized ,
- double * const shell_vgl );
-
-
-
-
-
integer function qmckl_compute_ao_basis_shell_gaussian_vgl_f( &
- context, prim_num, shell_num, point_num, nucl_num, &
- nucleus_shell_num, nucleus_index, nucleus_range, &
- shell_prim_index, shell_prim_num, coord, nucl_coord, &
- expo, coef_normalized, shell_vgl) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: prim_num
- integer *8 , intent (in) :: shell_num
- integer *8 , intent (in) :: nucl_num
- integer *8 , intent (in) :: point_num
- integer *8 , intent (in) :: nucleus_shell_num(nucl_num)
- integer *8 , intent (in) :: nucleus_index(nucl_num)
- double precision , intent (in) :: nucleus_range(nucl_num)
- integer *8 , intent (in) :: shell_prim_index(shell_num)
- integer *8 , intent (in) :: shell_prim_num(shell_num)
- double precision , intent (in) :: coord(point_num,3)
- double precision , intent (in) :: nucl_coord(nucl_num,3)
- double precision , intent (in) :: expo(prim_num)
- double precision , intent (in) :: coef_normalized(prim_num)
- double precision , intent (out) :: shell_vgl(shell_num,5,point_num)
-
- integer *8 :: inucl, iprim, ipoint, ishell
- integer *8 :: ishell_start, ishell_end
- integer *8 :: iprim_start , iprim_end
- double precision :: x, y, z, two_a, ar2, r2, v, cutoff
-
- info = QMCKL_SUCCESS
-
- ! Don't compute exponentials when the result will be almost zero.
- ! TODO : Use numerical precision here
- cutoff = 27.631021115928547 !-dlog(1.d-12)
-
- do ipoint = 1, point_num
-
- do inucl=1,nucl_num
-
- x = coord(ipoint,1) - nucl_coord(inucl,1)
- y = coord(ipoint,2) - nucl_coord(inucl,2)
- z = coord(ipoint,3) - nucl_coord(inucl,3)
-
- r2 = x*x + y*y + z*z
-
- if (r2 > cutoff*nucleus_range(inucl)) then
- cycle
- end if
-
- ! C is zero-based, so shift bounds by one
- ishell_start = nucleus_index(inucl) + 1
- ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
-
- do ishell=ishell_start, ishell_end
-
- shell_vgl(ishell, 1, ipoint) = 0.d0
- shell_vgl(ishell, 2, ipoint) = 0.d0
- shell_vgl(ishell, 3, ipoint) = 0.d0
- shell_vgl(ishell, 4, ipoint) = 0.d0
- shell_vgl(ishell, 5, ipoint) = 0.d0
-
- iprim_start = shell_prim_index(ishell) + 1
- iprim_end = shell_prim_index(ishell) + shell_prim_num(ishell)
-
- do iprim = iprim_start, iprim_end
-
- ar2 = expo(iprim)*r2
- if (ar2 > cutoff) then
- cycle
- end if
-
- v = coef_normalized(iprim) * dexp(-ar2)
- two_a = -2.d0 * expo(iprim) * v
-
- shell_vgl(ishell, 1, ipoint) = &
- shell_vgl(ishell, 1, ipoint) + v
-
- shell_vgl(ishell, 2, ipoint) = &
- shell_vgl(ishell, 2, ipoint) + two_a * x
-
- shell_vgl(ishell, 3, ipoint) = &
- shell_vgl(ishell, 3, ipoint) + two_a * y
-
- shell_vgl(ishell, 4, ipoint) = &
- shell_vgl(ishell, 4, ipoint) + two_a * z
-
- shell_vgl(ishell, 5, ipoint) = &
- shell_vgl(ishell, 5, ipoint) + two_a * (3.d0 - 2.d0*ar2)
-
- end do
-
- end do
- end do
-
- end do
-
-end function qmckl_compute_ao_basis_shell_gaussian_vgl_f
-
-
-
-
-
-
-
-
4 Polynomial part
-
-
-Going from the atomic basis set to AOs implies a systematic
-construction of all the angular functions of each shell. We
-consider two cases for the angular functions: the real-valued
-spherical harmonics, and the polynomials in Cartesian coordinates.
-In the case of spherical harmonics, the AOs are ordered in
-increasing magnetic quantum number (\(-l \le m \le l\)), and in the
-case of polynomials we choose the canonical ordering, i.e
-
-
-\begin{eqnarray}
-p & : & p_x, p_y, p_z \nonumber \\
-d & : & d_{xx}, d_{xy}, d_{xz}, d_{yy}, d_{yz}, d_{zz} \nonumber \\
-f & : & f_{xxx}, f_{xxy}, f_{xxz}, f_{xyy}, f_{xyz}, f_{xzz}, f_{yyy}, f_{yyz}, f_{yzz}, f_{zzz} \nonumber \\
-{\rm etc.} \nonumber
-\end{eqnarray}
-
-
-
-
4.1 General functions for Powers of \(x-X_i\)
-
-
-The qmckl_ao_power function computes all the powers of the n
-input data up to the given maximum value given in input for each of
-the \(n\) points:
-
-
-
-\[ P_{ik} = X_i^k \]
-
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-nint64t
-in
-Number of values
-
-
-
-Xdouble[n]
-in
-Array containing the input values
-
-
-
-LMAXint32t [n]
-in
-Array containing the maximum power for each value
-
-
-
-Pdouble[n][ldp]
-out
-Array containing all the powers of X
-
-
-
-ldpint64t
-in
-Leading dimension of array P
-
-
-
-
-
-Requirements:
-
-
-
-context is not QMCKL_NULL_CONTEXTn > 0X is allocated with at least \(n \times 8\) bytesLMAX is allocated with at least \(n \times 4\) bytesP is allocated with at least \(n \times \max_i \text{LMAX}_i \times 8\) bytesLDP >= \(\max_i\) LMAX[i]
-
-
-
qmckl_exit_code qmckl_ao_power (
- const qmckl_context context ,
- const int64_t n ,
- const double * X ,
- const int32_t * LMAX ,
- double * const P ,
- const int64_t ldp );
-
-
-
-
-
integer function qmckl_ao_power_f (context, n, X, LMAX, P, ldp) result(info)
- use qmckl
- implicit none
- integer *8 , intent (in) :: context
- integer *8 , intent (in) :: n
- real *8 , intent (in) :: X(n)
- integer , intent (in) :: LMAX(n)
- real *8 , intent (out) :: P(ldp,n)
- integer *8 , intent (in) :: ldp
-
- integer *8 :: i,k
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (n <= ldp) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- k = MAXVAL (LMAX)
- if (LDP < k) then
- info = QMCKL_INVALID_ARG_6
- return
- endif
-
- if (k <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- do i=1,n
- P(1,i) = X(i)
- do k=2,LMAX(i)
- P(k,i) = P(k-1,i) * X(i)
- end do
- end do
-
-end function qmckl_ao_power_f
-
-
-
-
-
-
-
4.2 General functions for Value, Gradient and Laplacian of a polynomial
-
-
-A polynomial is centered on a nucleus \(\mathbf{R}_i\)
-
-
-
-\[
- P_l(\mathbf{r},\mathbf{R}_i) = (x-X_i)^a (y-Y_i)^b (z-Z_i)^c
- \]
-
-
-
-The gradients with respect to electron coordinates are
-
-
-\begin{eqnarray*}
-\frac{\partial }{\partial x} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
- = & a (x-X_i)^{a-1} (y-Y_i)^b (z-Z_i)^c \\
-\frac{\partial }{\partial y} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
- = & b (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c \\
-\frac{\partial }{\partial z} P_l\left(\mathbf{r},\mathbf{R}_i \right) &
- = & c (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1} \\
-\end{eqnarray*}
-
-
-and the Laplacian is
-
-
-\begin{eqnarray*}
-\left( \frac{\partial }{\partial x^2} +
- \frac{\partial }{\partial y^2} +
- \frac{\partial }{\partial z^2} \right) P_l
- \left(\mathbf{r},\mathbf{R}_i \right) & = &
- a(a-1) (x-X_i)^{a-2} (y-Y_i)^b (z-Z_i)^c + \\
- && b(b-1) (x-X_i)^a (y-Y_i)^{b-1} (z-Z_i)^c + \\
- && c(c-1) (x-X_i)^a (y-Y_i)^b (z-Z_i)^{c-1}.
-\end{eqnarray*}
-
-
-qmckl_ao_polynomial_vgl computes the values, gradients and
-Laplacians at a given point in space, of all polynomials with an
-angular momentum up to lmax.
-
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-Xdouble[3]in
-Array containing the coordinates of the points
-
-
-
-Rdouble[3]in
-Array containing the x,y,z coordinates of the center
-
-
-
-lmaxint32_tin
-Maximum angular momentum
-
-
-
-nint64_tinout
-Number of computed polynomials
-
-
-
-Lint32_t[n][ldl]out
-Contains a,b,c for all n results
-
-
-
-ldlint64_tin
-Leading dimension of L
-
-
-
-VGLdouble[n][ldv]out
-Value, gradients and Laplacian of the polynomials
-
-
-
-ldvint64_tin
-Leading dimension of array VGL
-
-
-
-
-
-Requirements:
-
-
-
-context ≠ QMCKL_NULL_CONTEXTn > 0lmax >= 0ldl >= 3ldv >= 5X is allocated with at least \(3 \times 8\) bytesR is allocated with at least \(3 \times 8\) bytesn >= (lmax+1)(lmax+2)(lmax+3)/6L is allocated with at least \(3 \times n \times 4\) bytesVGL is allocated with at least \(5 \times n \times 8\) bytesOn output, n should be equal to (lmax+1)(lmax+2)(lmax+3)/6
-On output, the powers are given in the following order (l=a+b+c):
-
-Increasing values of l
-Within a given value of l, alphabetical order of the
-string made by a*"x" + b*"y" + c*"z" (in Python notation).
-For example, with a=0, b=2 and c=1 the string is "yyz"
-
-
-
-
-
qmckl_exit_code qmckl_ao_polynomial_vgl (
- const qmckl_context context ,
- const double * X ,
- const double * R ,
- const int32_t lmax ,
- int64_t * n ,
- int32_t * const L ,
- const int64_t ldl ,
- double * const VGL ,
- const int64_t ldv );
-
-
-
-
-
qmckl_exit_code qmckl_ao_polynomial_vgl_doc (
- const qmckl_context context ,
- const double * X ,
- const double * R ,
- const int32_t lmax ,
- int64_t * n ,
- int32_t * const L ,
- const int64_t ldl ,
- double * const VGL ,
- const int64_t ldv );
-
-
-
-
-
qmckl_exit_code
-qmckl_ao_polynomial_vgl (const qmckl_context context ,
- const double * X ,
- const double * R ,
- const int32_t lmax ,
- int64_t * n ,
- int32_t * const L ,
- const int64_t ldl ,
- double * const VGL ,
- const int64_t ldv )
-{
-#ifdef HAVE_HPC
- //return qmckl_ao_polynomial_vgl_hpc (context, X, R, lmax, n, L, ldl, VGL, ldv);
- return qmckl_ao_polynomial_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
-#else
- return qmckl_ao_polynomial_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
-#endif
-}
-
-
-
-
-
integer function qmckl_ao_polynomial_vgl_doc_f (context, &
- X, R, lmax, n, L, ldl, VGL, ldv) result (info)
- use qmckl
- implicit none
- integer *8 , intent (in) :: context
- real *8 , intent (in) :: X(3), R(3)
- integer , intent (in) :: lmax
- integer *8 , intent (out) :: n
- integer , intent (out) :: L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)
- integer *8 , intent (in) :: ldl
- real *8 , intent (out) :: VGL(ldv,(lmax+1)*(lmax+2)*(lmax+3)/6)
- integer *8 , intent (in) :: ldv
-
- integer *8 :: i,j
- integer :: a,b,c,d
- real *8 :: Y(3)
- real *8 :: pows(-2:lmax,3)
- double precision :: xy, yz, xz
- double precision :: da, db, dc, dd
-
- info = 0
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (lmax < 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- if (ldl < 3) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- if (ldv < 5) then
- info = QMCKL_INVALID_ARG_9
- return
- endif
-
-
- do i=1,3
- Y(i) = X(i) - R(i)
- end do
-
- if (lmax == 0) then
- VGL(1,1) = 1.d0
- VGL(2:5,1) = 0.d0
- l(1:3,1) = 0
- n=1
- else if (lmax > 0) then
- pows(-2:0,1:3) = 1.d0
- do i=1,lmax
- pows(i,1) = pows(i-1,1) * Y(1)
- pows(i,2) = pows(i-1,2) * Y(2)
- pows(i,3) = pows(i-1,3) * Y(3)
- end do
-
- VGL(1:5,1:4) = 0.d0
- l (1:3,1:4) = 0
-
- VGL(1 ,1 ) = 1.d0
- VGL(1:5,2:4) = 0.d0
-
- l (1,2) = 1
- VGL(1,2) = pows(1,1)
- VGL(2,2) = 1.d0
-
- l (2,3) = 1
- VGL(1,3) = pows(1,2)
- VGL(3,3) = 1.d0
-
- l (3,4) = 1
- VGL(1,4) = pows(1,3)
- VGL(4,4) = 1.d0
-
- n=4
- endif
-
- ! l>=2
- dd = 2.d0
- do d=2,lmax
- da = dd
- do a=d,0,-1
- db = dd-da
- do b=d-a,0,-1
- c = d - a - b
- dc = dd - da - db
- n = n+1
-
- l(1,n) = a
- l(2,n) = b
- l(3,n) = c
-
- xy = pows(a,1) * pows(b,2)
- yz = pows(b,2) * pows(c,3)
- xz = pows(a,1) * pows(c,3)
-
- VGL(1,n) = xy * pows(c,3)
-
- xy = dc * xy
- xz = db * xz
- yz = da * yz
-
- VGL(2,n) = pows(a-1,1) * yz
- VGL(3,n) = pows(b-1,2) * xz
- VGL(4,n) = pows(c-1,3) * xy
-
- VGL(5,n) = &
- (da-1.d0) * pows(a-2,1) * yz + &
- (db-1.d0) * pows(b-2,2) * xz + &
- (dc-1.d0) * pows(c-2,3) * xy
-
- db = db - 1.d0
- end do
- da = da - 1.d0
- end do
- dd = dd + 1.d0
- end do
-
- info = QMCKL_SUCCESS
-
-end function qmckl_ao_polynomial_vgl_doc_f
-
-
-
-
-
qmckl_exit_code qmckl_ao_polynomial_transp_vgl (
- const qmckl_context context ,
- const double * X ,
- const double * R ,
- const int32_t lmax ,
- int64_t * n ,
- int32_t * const L ,
- const int64_t ldl ,
- double * const VGL ,
- const int64_t ldv );
-
-
-
-
-
qmckl_exit_code qmckl_ao_polynomial_transp_vgl_doc (
- const qmckl_context context ,
- const double * X ,
- const double * R ,
- const int32_t lmax ,
- int64_t * n ,
- int32_t * const L ,
- const int64_t ldl ,
- double * const VGL ,
- const int64_t ldv );
-
-
-
-
-
qmckl_exit_code qmckl_ao_polynomial_transp_vgl_hpc (
- const qmckl_context context ,
- const double * X ,
- const double * R ,
- const int32_t lmax ,
- int64_t * n ,
- int32_t * const L ,
- const int64_t ldl ,
- double * const VGL ,
- const int64_t ldv );
-
-
-
-
-
qmckl_exit_code
-qmckl_ao_polynomial_transp_vgl (const qmckl_context context ,
- const double * X ,
- const double * R ,
- const int32_t lmax ,
- int64_t * n ,
- int32_t * const L ,
- const int64_t ldl ,
- double * const VGL ,
- const int64_t ldv )
-{
-#ifdef HAVE_HPC
- return qmckl_ao_polynomial_transp_vgl_hpc (context, X, R, lmax, n, L, ldl, VGL, ldv);
-#else
- return qmckl_ao_polynomial_transp_vgl_doc (context, X, R, lmax, n, L, ldl, VGL, ldv);
-#endif
-}
-
-
-
-
-
integer function qmckl_ao_polynomial_transp_vgl_doc_f (context, &
- X, R, lmax, n, L, ldl, VGL, ldv) result (info)
- use qmckl
- implicit none
- integer *8 , intent (in) :: context
- real *8 , intent (in) :: X(3), R(3)
- integer , intent (in) :: lmax
- integer *8 , intent (out) :: n
- integer , intent (out) :: L(ldl,(lmax+1)*(lmax+2)*(lmax+3)/6)
- integer *8 , intent (in) :: ldl
- real *8 , intent (out) :: VGL(ldv,5)
- integer *8 , intent (in) :: ldv
-
- integer *8 :: i,j
- integer :: a,b,c,d
- real *8 :: Y(3)
- real *8 :: pows(-2:21,3) ! lmax < 22
- double precision :: xy, yz, xz
- double precision :: da, db, dc, dd
-
- info = 0
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (lmax < 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- if (ldl < 3) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- if (ldv < (lmax+1)*(lmax+2)*(lmax+3)/6) then
- info = QMCKL_INVALID_ARG_9
- return
- endif
-
-
- if (lmax > 0) then
-
- do i=1,3
- Y(i) = X(i) - R(i)
- end do
- pows(-2:0,1:3) = 1.d0
- do i=1,lmax
- pows(i,1) = pows(i-1,1) * Y(1)
- pows(i,2) = pows(i-1,2) * Y(2)
- pows(i,3) = pows(i-1,3) * Y(3)
- end do
-
- l (1:3,1:4) = 0
- VGL(1:4,1:5) = 0.d0
-
- VGL(1 ,1 ) = 1.d0
-
- l (1,2) = 1
- VGL(2,1) = Y(1)
- VGL(2,2) = 1.d0
-
- l (2,3) = 1
- VGL(3,1) = Y(2)
- VGL(3,3) = 1.d0
-
- l (3,4) = 1
- VGL(4,1) = Y(3)
- VGL(4,4) = 1.d0
-
- n=4
- else
- VGL(1,1) = 1.d0
- VGL(1,2:5) = 0.d0
- l(1:3,1) = 0
- n=1
- return
- endif
-
- ! l>=2
- dd = 2.d0
- do d=2,lmax
- da = dd
- do a=d,0,-1
- db = dd-da
- do b=d-a,0,-1
- c = d - a - b
- dc = dd - da - db
- n = n+1
-
- xy = pows(a,1) * pows(b,2)
- yz = pows(b,2) * pows(c,3)
- xz = pows(a,1) * pows(c,3)
-
- l(1,n) = a
- l(2,n) = b
- l(3,n) = c
-
- VGL(n,1) = xy * pows(c,3)
-
- xy = dc * xy
- xz = db * xz
- yz = da * yz
-
- VGL(n,2) = pows(a-1,1) * yz
- VGL(n,3) = pows(b-1,2) * xz
- VGL(n,4) = pows(c-1,3) * xy
-
- VGL(n,5) = &
- (da-1.d0) * pows(a-2,1) * yz + &
- (db-1.d0) * pows(b-2,2) * xz + &
- (dc-1.d0) * pows(c-2,3) * xy
-
- db = db - 1.d0
- end do
- da = da - 1.d0
- end do
- dd = dd + 1.d0
- end do
-
- info = QMCKL_SUCCESS
-
-end function qmckl_ao_polynomial_transp_vgl_doc_f
-
-
-
-
-
qmckl_exit_code
-qmckl_ao_polynomial_transp_vgl_hpc (const qmckl_context context ,
- const double * restrict X ,
- const double * restrict R ,
- const int32_t lmax ,
- int64_t * n ,
- int32_t * restrict const L ,
- const int64_t ldl ,
- double * restrict const VGL ,
- const int64_t ldv )
-{
- const qmckl_context_struct * ctx = (qmckl_context_struct *) context;
- assert (ctx != NULL && X != NULL && R != NULL && n != NULL && L != NULL && VGL != NULL );
- if (lmax < 0) return QMCKL_INVALID_ARG_4;
- if (ldl < 3) return QMCKL_INVALID_ARG_7;
-
- int32_t m ;
-
- switch (lmax) {
- case 0:
- {
- if (ldv < 1) return QMCKL_INVALID_ARG_9;
- L[0] = 0; L[1] = 0; L[2] = 0;
-
- VGL[0 ] = 1.0;
- VGL[ldv ] = 0.0;
- VGL[ldv<<1 ] = 0.0;
- VGL[(ldv<<1)+ldv] = 0.0;
- VGL[ldv<<2 ] = 0.0;
- m=1;
- break ;
- }
- case 1:
- {
- if (ldv < 4) return QMCKL_INVALID_ARG_9;
-
- if (ldl == 3) {
-
- const int32_t ltmp [12] = {0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1};
- for (int i =0 ; i<12 ; ++i)
- L[i] = ltmp[i];
-
- } else {
-
- int32_t * restrict const l [4] = {L, L+ldl, L+(ldl<<1), L+ldl+(ldl<<1)};
- l[0][0] = 0; l[0][1] = 0; l[0][2] = 0;
- l[1][0] = 1; l[1][1] = 0; l[1][2] = 0;
- l[2][0] = 0; l[2][1] = 1; l[2][2] = 0;
- l[3][0] = 0; l[3][1] = 0; l[3][2] = 1;
- }
-
-
- if (ldv == 4) {
-
- const double tmp [20] = {1.0, X[0]-R[0], X[1]-R[1], X[2]-R[2],
- 0.0, 1.0, 0.0, 0.0,
- 0.0, 0.0, 1.0, 0.0,
- 0.0, 0.0, 0.0, 1.0,
- 0.0, 0.0, 0.0, 0.0};
-
- for (int i =0 ; i<20 ; ++i)
- VGL[i] = tmp[i];
-
- } else {
-
- double * restrict const vgl1 = VGL;
- double * restrict const vgl2 = VGL + ldv;
- double * restrict const vgl3 = VGL + (ldv << 1);
- double * restrict const vgl4 = VGL + ldv + (ldv << 1);
- double * restrict const vgl5 = VGL + (ldv << 2);
-
- for (int32_t k =0 ; k<4 ; ++k) {
- vgl2[k] = 0.0;
- vgl3[k] = 0.0;
- vgl4[k] = 0.0;
- vgl5[k] = 0.0;
- }
- vgl1[0] = 1.0;
- vgl1[1] = X[0]-R[0];
- vgl1[2] = X[1]-R[1];
- vgl1[3] = X[2]-R[2];
- vgl2[1] = 1.0;
- vgl3[2] = 1.0;
- vgl4[3] = 1.0;
- }
- m=4;
- break ;
- }
- case 2:
- {
- if (ldv < 10) return QMCKL_INVALID_ARG_9;
- if (ldl == 3) {
- const int32_t ltmp [30] = {0, 0, 0, 1, 0, 0, 0, 1, 0, 0, 0, 1,
- 2, 0, 0, 1, 1, 0, 1, 0, 1, 0, 2, 0,
- 0, 1, 1, 0, 0, 2};
- for (int i =0 ; i<30 ; ++i)
- L[i] = ltmp[i];
-
- } else {
- int32_t * restrict l [10];
- for (int32_t i =0 ; i<10 ; ++i) {
- l[i] = L + i*ldl;
- }
-
- l[0][0] = 0; l[0][1] = 0; l[0][2] = 0;
- l[1][0] = 1; l[1][1] = 0; l[1][2] = 0;
- l[2][0] = 0; l[2][1] = 1; l[2][2] = 0;
- l[3][0] = 0; l[3][1] = 0; l[3][2] = 1;
- l[4][0] = 2; l[4][1] = 0; l[4][2] = 0;
- l[5][0] = 1; l[5][1] = 1; l[5][2] = 0;
- l[6][0] = 1; l[6][1] = 0; l[6][2] = 1;
- l[7][0] = 0; l[7][1] = 2; l[7][2] = 0;
- l[8][0] = 0; l[8][1] = 1; l[8][2] = 1;
- l[9][0] = 0; l[9][1] = 0; l[9][2] = 2;
- }
-
- const double Y [3] = { X[0]-R[0],
- X[1]-R[1],
- X[2]-R[2] };
-
- if (ldv == 50) {
- const double tmp [50] = {
- 1.0, Y[0], Y[1], Y[2], Y[0] * Y[0],
- Y[0] * Y[1], Y[0] * Y[2], Y[1] * Y[1], Y[1] * Y[2], Y[2] * Y[2],
- 0.0, 1.0, 0.0, 0.0, Y[0] + Y[0],
- Y[1], Y[2], 0.0, 0.0, 0.0,
- 0.0, 0.0, 1.0, 0.0, 0.0,
- Y[0], 0.0, Y[1] + Y[1], Y[2], 0.0,
- 0.0, 0.0, 0.0, 1.0, 0.0,
- 0.0, Y[0], 0.0, Y[1], Y[2] + Y[2],
- 0.0, 0.0, 0.0, 0.0, 2.0,
- 0.0, 0.0, 2.0, 0., 2.0 };
- for (int i =0 ; i<50 ; ++i)
- VGL[i] = tmp[i];
- } else {
- double * restrict const vgl1 = VGL;
- double * restrict const vgl2 = VGL + ldv;
- double * restrict const vgl3 = VGL + (ldv << 1);
- double * restrict const vgl4 = VGL + 3*ldv;
- double * restrict const vgl5 = VGL + (ldv << 2);
-
- vgl1[0] = 1.0 ; vgl1[1] = Y[0] ; vgl1[2] = Y[1];
- vgl1[3] = Y[2] ; vgl1[4] = Y[0]*Y[0]; vgl1[5] = Y[0]*Y[1];
- vgl1[6] = Y[0]*Y[2]; vgl1[7] = Y[1]*Y[1]; vgl1[8] = Y[1]*Y[2];
- vgl1[9] = Y[2]*Y[2];
-
- vgl2[0] = 0.0 ; vgl2[1] = 1.0 ; vgl2[2] = 0.0 ;
- vgl2[3] = 0.0 ; vgl2[4] = Y[0]+Y[0]; vgl2[5] = Y[1];
- vgl2[6] = Y[2]; vgl2[7] = 0.0 ; vgl2[8] = 0.0 ;
- vgl2[9] = 0.0 ;
-
- vgl3[0] = 0.0; vgl3[1] = 0.0 ; vgl3[2] = 1.0 ;
- vgl3[3] = 0.0; vgl3[4] = 0.0 ; vgl3[5] = Y[0];
- vgl3[6] = 0.0; vgl3[7] = Y[1]+Y[1]; vgl3[8] = Y[2];
- vgl3[9] = 0.0;
-
- vgl4[0] = 0.0 ; vgl4[1] = 0.0; vgl4[2] = 0.0 ;
- vgl4[3] = 1.0 ; vgl4[4] = 0.0; vgl4[5] = 0.0 ;
- vgl4[6] = Y[0] ; vgl4[7] = 0.0; vgl4[8] = Y[1];
- vgl4[9] = Y[2]+Y[2];
-
- vgl5[0] = 0.0; vgl5[1] = 0.0; vgl5[2] = 0.0;
- vgl5[3] = 0.0; vgl5[4] = 2.0; vgl5[5] = 0.0;
- vgl5[6] = 0.0; vgl5[7] = 2.0; vgl5[8] = 0.0;
- vgl5[9] = 2.0;
- }
- m=10;
- break ;
- }
- default :
- {
- const int32_t size_max = (lmax+1)*(lmax+2)*(lmax+3)/6;
- if (ldv < size_max) return QMCKL_INVALID_ARG_9;
-
- double * restrict const vgl1 = VGL;
- double * restrict const vgl2 = VGL + ldv;
- double * restrict const vgl3 = VGL + (ldv<<1);
- double * restrict const vgl4 = VGL + ldv + (ldv<<1);
- double * restrict const vgl5 = VGL + (ldv<<2);
-
- const double Y [3] = { X[0]-R[0],
- X[1]-R[1],
- X[2]-R[2] };
-
- assert(size_max > lmax+3);
- double pows [3][size_max];
-
- for (int32_t i =0 ; i<3 ; ++i) {
- pows[0][i] = 1.0;
- pows[1][i] = 1.0;
- pows[2][i] = 1.0;
- }
-
- for (int32_t i =3 ; i<=lmax+2 ; ++i) {
- pows[0][i] = pows[0][i-1] * Y[0];
- pows[1][i] = pows[1][i-1] * Y[1];
- pows[2][i] = pows[2][i-1] * Y[2];
- }
-
- int32_t * l [size_max];
- for (int32_t i =0 ; i<size_max ; ++i) {
- l[i] = &(L[i*ldl]);
- }
-
- for (int32_t i =0 ; i<4 ; ++i) {
- l[i][0] = 0;
- l[i][1] = 0;
- l[i][2] = 0;
- }
- l[1][0] = 1;
- l[2][1] = 1;
- l[3][2] = 1;
-
- for (int32_t k =0 ; k<4 ; ++k) {
- vgl2[k] = 0.0;
- vgl3[k] = 0.0;
- vgl4[k] = 0.0;
- vgl5[k] = 0.0;
- }
- vgl1[0] = 1.0;
- vgl1[1] = Y[0];
- vgl1[2] = Y[1];
- vgl1[3] = Y[2];
-
- vgl2[1] = 1.0;
- vgl3[2] = 1.0;
- vgl4[3] = 1.0;
- m=4;
-
- double dd = 2.0;
-
- for (int32_t d =2 ; d<= lmax ; ++d) {
- double da = dd;
-
- for (int32_t a =d ; a>=0 ; --a) {
- double db = dd-da;
-
- for (int32_t b =d-a ; b>=0 ; --b) {
- const int32_t c = d - a - b;
- const double dc = dd - da - db;
-
- double xy = pows[0][a+2] * pows[1][b+2];
- double yz = pows[1][b+2] * pows[2][c+2];
- double xz = pows[0][a+2] * pows[2][c+2];
-
- l[m][0] = a;
- l[m][1] = b;
- l[m][2] = c;
-
- vgl1[m] = xy * pows[2][c+2];
-
- xy *= dc;
- xz *= db;
- yz *= da;
-
- vgl2[m] = pows[0][a+1] * yz;
- vgl3[m] = pows[1][b+1] * xz;
- vgl4[m] = pows[2][c+1] * xy;
-
- vgl5[m] = (da-1.) * pows[0][a] * yz +
- (db-1.) * pows[1][b] * xz +
- (dc-1.) * pows[2][c] * xy;
-
- db -= 1.0;
- ++m;
- }
- da -= 1.0;
- }
- dd += 1.0;
- }
- }
- }
- *n = m;
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
-
-
5 Combining radial and polynomial parts
-
-
-
-
5.1 Values only
-
-
-
-
5.1.1 Unoptimized version
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-ao_numint64_tin
-Number of AOs
-
-
-
-shell_numint64_tin
-Number of shells
-
-
-
-point_numint64_tin
-Number of points
-
-
-
-nucl_numint64_tin
-Number of nuclei
-
-
-
-coorddouble[3][point_num]in
-Coordinates
-
-
-
-nucl_coorddouble[3][nucl_num]in
-Nuclear coordinates
-
-
-
-nucleus_indexint64_t[nucl_num]in
-Index of the 1st shell of each nucleus
-
-
-
-nucleus_shell_numint64_t[nucl_num]in
-Number of shells per nucleus
-
-
-
-nucleus_rangedouble[nucl_num]in
-Range beyond which all is zero
-
-
-
-nucleus_max_ang_momint32_t[nucl_num]in
-Maximum angular momentum per nucleus
-
-
-
-shell_ang_momint32_t[shell_num]in
-Angular momentum of each shell
-
-
-
-ao_factordouble[ao_num]in
-Normalization factor of the AOs
-
-
-
-shell_vgldouble[point_num][5][shell_num]in
-Value, gradients and Laplacian of the shells
-
-
-
-ao_valuedouble[point_num][ao_num]out
-Values of the AOs
-
-
-
-
-
-
integer function qmckl_compute_ao_value_doc_f(context, &
- ao_num, shell_num, point_num, nucl_num, &
- coord, nucl_coord, nucleus_index, nucleus_shell_num, &
- nucleus_range, nucleus_max_ang_mom, shell_ang_mom, &
- ao_factor, shell_vgl, ao_value) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: ao_num
- integer *8 , intent (in) :: shell_num
- integer *8 , intent (in) :: point_num
- integer *8 , intent (in) :: nucl_num
- double precision , intent (in) :: coord(point_num,3)
- double precision , intent (in) :: nucl_coord(nucl_num,3)
- integer *8 , intent (in) :: nucleus_index(nucl_num)
- integer *8 , intent (in) :: nucleus_shell_num(nucl_num)
- double precision , intent (in) :: nucleus_range(nucl_num)
- integer , intent (in) :: nucleus_max_ang_mom(nucl_num)
- integer , intent (in) :: shell_ang_mom(shell_num)
- double precision , intent (in) :: ao_factor(ao_num)
- double precision , intent (in) :: shell_vgl(shell_num,5,point_num)
- double precision , intent (out) :: ao_value(ao_num,point_num)
-
- double precision :: e_coord(3), n_coord(3)
- integer *8 :: n_poly
- integer :: l, il, k
- integer *8 :: ipoint, inucl, ishell
- integer *8 :: ishell_start, ishell_end
- integer :: lstart(0:20)
- double precision :: x, y, z, r2
- double precision :: cutoff
- integer , external :: qmckl_ao_polynomial_vgl_doc_f
-
- double precision , allocatable :: poly_vgl(:,:)
- integer , allocatable :: powers(:,:), ao_index(:)
-
- allocate (poly_vgl(5,ao_num), powers(3,ao_num), ao_index(ao_num))
-
- ! Pre-computed data
- do l=0,20
- lstart(l) = l*(l+1)*(l+2)/6 +1
- end do
-
- k=1
- do inucl=1,nucl_num
- ishell_start = nucleus_index(inucl) + 1
- ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
- do ishell = ishell_start, ishell_end
- l = shell_ang_mom(ishell)
- ao_index(ishell) = k
- k = k + lstart(l+1) - lstart(l)
- end do
- end do
- info = QMCKL_SUCCESS
-
- ! Don't compute polynomials when the radial part is zero.
- cutoff = 27.631021115928547 !-dlog(1.d-12)
-
- do ipoint = 1, point_num
- e_coord(1) = coord(ipoint,1)
- e_coord(2) = coord(ipoint,2)
- e_coord(3) = coord(ipoint,3)
- do inucl=1,nucl_num
- n_coord(1) = nucl_coord(inucl,1)
- n_coord(2) = nucl_coord(inucl,2)
- n_coord(3) = nucl_coord(inucl,3)
-
- ! Test if the point is in the range of the nucleus
- x = e_coord(1) - n_coord(1)
- y = e_coord(2) - n_coord(2)
- z = e_coord(3) - n_coord(3)
-
- r2 = x*x + y*y + z*z
-
- if (r2 > cutoff*nucleus_range(inucl)) then
- cycle
- end if
-
- ! Compute polynomials
- info = qmckl_ao_polynomial_vgl_doc_f(context, e_coord, n_coord, &
- nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, &
- poly_vgl, 5_8)
-
- ! Loop over shells
- ishell_start = nucleus_index(inucl) + 1
- ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
- do ishell = ishell_start, ishell_end
- k = ao_index(ishell)
- l = shell_ang_mom(ishell)
- do il = lstart(l), lstart(l+1)-1
- ! Value
- ao_value(k,ipoint) = &
- poly_vgl(1,il) * shell_vgl(ishell,1,ipoint) * ao_factor(k)
- k = k+1
- end do
- end do
- end do
- end do
-
- deallocate (poly_vgl, powers)
-end function qmckl_compute_ao_value_doc_f
-
-
-
-
-
-
-
5.1.2 HPC version
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-ao_numint64_tin
-Number of AOs
-
-
-
-shell_numint64_tin
-Number of shells
-
-
-
-prim_numint64_tin
-Number of primitives
-
-
-
-point_numint64_tin
-Number of points
-
-
-
-nucl_numint64_tin
-Number of nuclei
-
-
-
-coorddouble[3][point_num]in
-Coordinates
-
-
-
-nucl_coorddouble[3][nucl_num]in
-Nuclear coordinates
-
-
-
-nucleus_indexint64_t[nucl_num]in
-Index of the 1st shell of each nucleus
-
-
-
-nucleus_shell_numint64_t[nucl_num]in
-Number of shells per nucleus
-
-
-
-nucleus_rangedouble[nucl_num]in
-Range beyond which all is zero
-
-
-
-nucleus_max_ang_momint32_t[nucl_num]in
-Maximum angular momentum per nucleus
-
-
-
-shell_ang_momint32_t[shell_num]in
-Angular momentum of each shell
-
-
-
-shell_prim_indexint64_t[shell_num]in
-Index of the 1st primitive of each shell
-
-
-
-shell_prim_numint64_t[shell_num]in
-Number of primitives per shell
-
-
-
-ao_factordouble[ao_num]in
-Normalization factor of the AOs
-
-
-
-ao_expodouble[prim_num]in
-Value, gradients and Laplacian of the shells
-
-
-
-coef_normalizeddouble[prim_num]in
-Value, gradients and Laplacian of the shells
-
-
-
-ao_valuedouble[point_num][ao_num]out
-Values of the AOs
-
-
-
-
-
-
-
-
5.1.3 Interfaces
-
-
-
qmckl_exit_code qmckl_compute_ao_value_doc (
- const qmckl_context context ,
- const int64_t ao_num ,
- const int64_t shell_num ,
- const int64_t point_num ,
- const int64_t nucl_num ,
- const double * coord ,
- const double * nucl_coord ,
- const int64_t * nucleus_index ,
- const int64_t * nucleus_shell_num ,
- const double * nucleus_range ,
- const int32_t * nucleus_max_ang_mom ,
- const int32_t * shell_ang_mom ,
- const double * ao_factor ,
- const double * shell_vgl ,
- double * const ao_value );
-
-
-
-
-
#ifdef HAVE_HPC
- qmckl_exit_code qmckl_compute_ao_value_hpc_gaussian (
- const qmckl_context context ,
- const int64_t ao_num ,
- const int64_t shell_num ,
- const int32_t * prim_num_per_nucleus ,
- const int64_t point_num ,
- const int64_t nucl_num ,
- const double * coord ,
- const double * nucl_coord ,
- const int64_t * nucleus_index ,
- const int64_t * nucleus_shell_num ,
- const double * nucleus_range ,
- const int32_t * nucleus_max_ang_mom ,
- const int32_t * shell_ang_mom ,
- const double * ao_factor ,
- const qmckl_matrix expo_per_nucleus ,
- const qmckl_tensor coef_per_nucleus ,
- double * const ao_value );
-#endif
-
-
-
-
-
-
-
-
5.2 Value, gradients, Laplacian
-
-
-
-
5.2.1 Unoptimized version
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-ao_numint64_tin
-Number of AOs
-
-
-
-shell_numint64_tin
-Number of shells
-
-
-
-point_numint64_tin
-Number of points
-
-
-
-nucl_numint64_tin
-Number of nuclei
-
-
-
-coorddouble[3][point_num]in
-Coordinates
-
-
-
-nucl_coorddouble[3][nucl_num]in
-Nuclear coordinates
-
-
-
-nucleus_indexint64_t[nucl_num]in
-Index of the 1st shell of each nucleus
-
-
-
-nucleus_shell_numint64_t[nucl_num]in
-Number of shells per nucleus
-
-
-
-nucleus_rangedouble[nucl_num]in
-Range beyond which all is zero
-
-
-
-nucleus_max_ang_momint32_t[nucl_num]in
-Maximum angular momentum per nucleus
-
-
-
-shell_ang_momint32_t[shell_num]in
-Angular momentum of each shell
-
-
-
-ao_factordouble[ao_num]in
-Normalization factor of the AOs
-
-
-
-shell_vgldouble[point_num][5][shell_num]in
-Value, gradients and Laplacian of the shells
-
-
-
-ao_vgldouble[point_num][5][ao_num]out
-Value, gradients and Laplacian of the AOs
-
-
-
-
-
-
integer function qmckl_compute_ao_vgl_doc_f(context, &
- ao_num, shell_num, point_num, nucl_num, &
- coord, nucl_coord, nucleus_index, nucleus_shell_num, &
- nucleus_range, nucleus_max_ang_mom, shell_ang_mom, &
- ao_factor, shell_vgl, ao_vgl) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: ao_num
- integer *8 , intent (in) :: shell_num
- integer *8 , intent (in) :: point_num
- integer *8 , intent (in) :: nucl_num
- double precision , intent (in) :: coord(point_num,3)
- double precision , intent (in) :: nucl_coord(nucl_num,3)
- integer *8 , intent (in) :: nucleus_index(nucl_num)
- integer *8 , intent (in) :: nucleus_shell_num(nucl_num)
- double precision , intent (in) :: nucleus_range(nucl_num)
- integer , intent (in) :: nucleus_max_ang_mom(nucl_num)
- integer , intent (in) :: shell_ang_mom(shell_num)
- double precision , intent (in) :: ao_factor(ao_num)
- double precision , intent (in) :: shell_vgl(shell_num,5,point_num)
- double precision , intent (out) :: ao_vgl(ao_num,5,point_num)
-
- double precision :: e_coord(3), n_coord(3)
- integer *8 :: n_poly
- integer :: l, il, k
- integer *8 :: ipoint, inucl, ishell
- integer *8 :: ishell_start, ishell_end
- integer :: lstart(0:20)
- double precision :: x, y, z, r2
- double precision :: cutoff
- integer , external :: qmckl_ao_polynomial_vgl_doc_f
-
- double precision , allocatable :: poly_vgl(:,:)
- integer , allocatable :: powers(:,:), ao_index(:)
-
- allocate (poly_vgl(5,ao_num), powers(3,ao_num), ao_index(ao_num))
-
- ! Pre-computed data
- do l=0,20
- lstart(l) = l*(l+1)*(l+2)/6 +1
- end do
-
- k=1
- do inucl=1,nucl_num
- ishell_start = nucleus_index(inucl) + 1
- ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
- do ishell = ishell_start, ishell_end
- l = shell_ang_mom(ishell)
- ao_index(ishell) = k
- k = k + lstart(l+1) - lstart(l)
- end do
- end do
- info = QMCKL_SUCCESS
-
- ! Don't compute polynomials when the radial part is zero.
- cutoff = 27.631021115928547 ! -dlog(1.d-12)
-
- do ipoint = 1, point_num
- e_coord(1) = coord(ipoint,1)
- e_coord(2) = coord(ipoint,2)
- e_coord(3) = coord(ipoint,3)
- do inucl=1,nucl_num
- n_coord(1) = nucl_coord(inucl,1)
- n_coord(2) = nucl_coord(inucl,2)
- n_coord(3) = nucl_coord(inucl,3)
-
- ! Test if the point is in the range of the nucleus
- x = e_coord(1) - n_coord(1)
- y = e_coord(2) - n_coord(2)
- z = e_coord(3) - n_coord(3)
-
- r2 = x*x + y*y + z*z
-
- if (r2 > cutoff*nucleus_range(inucl)) then
- cycle
- end if
-
- ! Compute polynomials
- info = qmckl_ao_polynomial_vgl_doc_f(context, e_coord, n_coord, &
- nucleus_max_ang_mom(inucl), n_poly, powers, 3_8, &
- poly_vgl, 5_8)
-
- ! Loop over shells
- ishell_start = nucleus_index(inucl) + 1
- ishell_end = nucleus_index(inucl) + nucleus_shell_num(inucl)
- do ishell = ishell_start, ishell_end
- k = ao_index(ishell)
- l = shell_ang_mom(ishell)
- do il = lstart(l), lstart(l+1)-1
- ! Value
- ao_vgl(k,1,ipoint) = &
- poly_vgl(1,il) * shell_vgl(ishell,1,ipoint) * ao_factor(k)
-
- ! Grad_x
- ao_vgl(k,2,ipoint) = ( &
- poly_vgl(2,il) * shell_vgl(ishell,1,ipoint) + &
- poly_vgl(1,il) * shell_vgl(ishell,2,ipoint) &
- ) * ao_factor(k)
-
- ! Grad_y
- ao_vgl(k,3,ipoint) = ( &
- poly_vgl(3,il) * shell_vgl(ishell,1,ipoint) + &
- poly_vgl(1,il) * shell_vgl(ishell,3,ipoint) &
- ) * ao_factor(k)
-
- ! Grad_z
- ao_vgl(k,4,ipoint) = ( &
- poly_vgl(4,il) * shell_vgl(ishell,1,ipoint) + &
- poly_vgl(1,il) * shell_vgl(ishell,4,ipoint) &
- ) * ao_factor(k)
-
- ! Lapl_z
- ao_vgl(k,5,ipoint) = ( &
- poly_vgl(5,il) * shell_vgl(ishell,1,ipoint) + &
- poly_vgl(1,il) * shell_vgl(ishell,5,ipoint) + &
- 2.d0 * ( &
- poly_vgl(2,il) * shell_vgl(ishell,2,ipoint) + &
- poly_vgl(3,il) * shell_vgl(ishell,3,ipoint) + &
- poly_vgl(4,il) * shell_vgl(ishell,4,ipoint) ) &
- ) * ao_factor(k)
-
- k = k+1
- end do
- end do
- end do
- end do
-
- deallocate (poly_vgl, powers)
-end function qmckl_compute_ao_vgl_doc_f
-
-
-
-
-
-
-
5.2.2 HPC version
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-ao_numint64_tin
-Number of AOs
-
-
-
-shell_numint64_tin
-Number of shells
-
-
-
-prim_numint64_tin
-Number of primitives
-
-
-
-point_numint64_tin
-Number of points
-
-
-
-nucl_numint64_tin
-Number of nuclei
-
-
-
-coorddouble[3][point_num]in
-Coordinates
-
-
-
-nucl_coorddouble[3][nucl_num]in
-Nuclear coordinates
-
-
-
-nucleus_indexint64_t[nucl_num]in
-Index of the 1st shell of each nucleus
-
-
-
-nucleus_shell_numint64_t[nucl_num]in
-Number of shells per nucleus
-
-
-
-nucleus_rangedouble[nucl_num]in
-Range beyond which all is zero
-
-
-
-nucleus_max_ang_momint32_t[nucl_num]in
-Maximum angular momentum per nucleus
-
-
-
-shell_ang_momint32_t[shell_num]in
-Angular momentum of each shell
-
-
-
-shell_prim_indexint64_t[shell_num]in
-Index of the 1st primitive of each shell
-
-
-
-shell_prim_numint64_t[shell_num]in
-Number of primitives per shell
-
-
-
-ao_factordouble[ao_num]in
-Normalization factor of the AOs
-
-
-
-ao_expodouble[prim_num]in
-Value, gradients and Laplacian of the shells
-
-
-
-coef_normalizeddouble[prim_num]in
-Value, gradients and Laplacian of the shells
-
-
-
-ao_vgldouble[point_num][5][ao_num]out
-Value, gradients and Laplacian of the AOs
-
-
-
-
-
-
-
-
-
5.2.3 Interfaces
-
-
-
qmckl_exit_code qmckl_compute_ao_vgl_doc (
- const qmckl_context context ,
- const int64_t ao_num ,
- const int64_t shell_num ,
- const int64_t point_num ,
- const int64_t nucl_num ,
- const double * coord ,
- const double * nucl_coord ,
- const int64_t * nucleus_index ,
- const int64_t * nucleus_shell_num ,
- const double * nucleus_range ,
- const int32_t * nucleus_max_ang_mom ,
- const int32_t * shell_ang_mom ,
- const double * ao_factor ,
- const double * shell_vgl ,
- double * const ao_vgl );
-
-
-
-
-
#ifdef HAVE_HPC
- qmckl_exit_code qmckl_compute_ao_vgl_hpc_gaussian (
- const qmckl_context context ,
- const int64_t ao_num ,
- const int64_t shell_num ,
- const int32_t * prim_num_per_nucleus ,
- const int64_t point_num ,
- const int64_t nucl_num ,
- const double * coord ,
- const double * nucl_coord ,
- const int64_t * nucleus_index ,
- const int64_t * nucleus_shell_num ,
- const double * nucleus_range ,
- const int32_t * nucleus_max_ang_mom ,
- const int32_t * shell_ang_mom ,
- const double * ao_factor ,
- const qmckl_matrix expo_per_nucleus ,
- const qmckl_tensor coef_per_nucleus ,
- double * const ao_vgl );
-#endif
-
-
-
-
-
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
BLAS functions
-
-
BLAS functions
-
-
-
-
-
-
-
-Basic linear algebra data types and operations are described in this file.
-The data types are private, so that HPC implementations can use
-whatever data structures they prefer.
-
-
-
-These data types are expected to be used internally in QMCkl. They
-are not intended to be passed to external codes.
-
-
-
-
-
-
1 Data types
-
-
-
-
1.1 Vector
-
-
-
-
-
-
-
-
-Variable
-Type
-Description
-
-
-
-
-sizeint64_tDimension of the vector
-
-
-
-datadouble*Elements
-
-
-
-
-
-
qmckl_vector
-qmckl_vector_alloc ( qmckl_context context ,
- const int64_t size );
-
-
-
-
-Allocates a new vector. If the allocation failed the size is zero.
-
-
-
-
qmckl_exit_code
-qmckl_vector_free ( qmckl_context context ,
- qmckl_vector * vector );
-
-
-
-
-
-
-
1.2 Matrix
-
-
-
-
-
-
-
-
-Variable
-Type
-Description
-
-
-
-
-sizeint64_t[2]Dimension of each component
-
-
-
-datadouble*Elements
-
-
-
-
-
-The dimensions use Fortran ordering: two elements differing by one
-in the first dimension are consecutive in memory.
-
-
-
-
qmckl_matrix
-qmckl_matrix_alloc ( qmckl_context context ,
- const int64_t size1 ,
- const int64_t size2 );
-
-
-
-
-Allocates a new matrix. If the allocation failed the sizes are zero.
-
-
-
-
qmckl_exit_code
-qmckl_matrix_free ( qmckl_context context ,
- qmckl_matrix * matrix );
-
-
-
-
-
-
-
1.3 Tensor
-
-
-
-
-
-
-
-
-Variable
-Type
-Description
-
-
-
-
-orderint64_tOrder of the tensor
-
-
-
-sizeint64_t[QMCKL_TENSOR_ORDER_MAX]Dimension of each component
-
-
-
-datadouble*Elements
-
-
-
-
-
-The dimensions use Fortran ordering: two elements differing by one
-in the first dimension are consecutive in memory.
-
-
-
-
qmckl_tensor
-qmckl_tensor_alloc ( qmckl_context context ,
- const int64_t order ,
- const int64_t * size );
-
-
-
-
-Allocates memory for a tensor. If the allocation failed, the size
-is zero.
-
-
-
-
qmckl_exit_code
-qmckl_tensor_free (qmckl_context context ,
- qmckl_tensor * tensor );
-
-
-
-
-
-
-
1.4 Reshaping
-
-
-Reshaping occurs in-place and the pointer to the data is copied.
-
-
-
-
-
1.4.1 Vector -> Matrix
-
-
-
qmckl_matrix
-qmckl_matrix_of_vector (const qmckl_vector vector ,
- const int64_t size1 ,
- const int64_t size2 );
-
-
-
-
-Reshapes a vector into a matrix.
-
-
-
-
-
-
1.4.2 Vector -> Tensor
-
-
-
qmckl_tensor
-qmckl_tensor_of_vector (const qmckl_vector vector ,
- const int64_t order ,
- const int64_t * size );
-
-
-
-
-Reshapes a vector into a tensor.
-
-
-
-
-
-
1.4.3 Matrix -> Vector
-
-
-
qmckl_vector
-qmckl_vector_of_matrix (const qmckl_matrix matrix );
-
-
-
-
-Reshapes a matrix into a vector.
-
-
-
-
-
-
1.4.4 Matrix -> Tensor
-
-
-
qmckl_tensor
-qmckl_tensor_of_matrix (const qmckl_matrix matrix ,
- const int64_t order ,
- const int64_t * size );
-
-
-
-
-Reshapes a matrix into a tensor.
-
-
-
-
-
-
1.4.5 Tensor -> Vector
-
-
-
qmckl_vector
-qmckl_vector_of_tensor (const qmckl_tensor tensor );
-
-
-
-
-Reshapes a tensor into a vector.
-
-
-
-
-
-
1.4.6 Tensor -> Matrix
-
-
-
qmckl_matrix
-qmckl_matrix_of_tensor (const qmckl_tensor tensor ,
- const int64_t size1 ,
- const int64_t size2 );
-
-
-
-
-Reshapes a tensor into a vector.
-
-
-
-
-
-
-
1.5 Access macros
-
-
-Macros are provided to ease the access to vectors, matrices and
-tensors. Matrices use column-major ordering, as in Fortran.
-
-
-
-
double qmckl_vec (qmckl_vector v , int64_t i ); // v[i]
-double qmckl_mat (qmckl_matrix m , int64_t i , int64_t j ) // m[j][i]
-
-double qmckl_ten3 (qmckl_tensor t , int64_t i , int64_t j , int64_t k ); // t[k][j][i]
-double qmckl_ten4 (qmckl_tensor t , int64_t i , int64_t j , int64_t k , int64_t l );
-double qmckl_ten5 (qmckl_tensor t , int64_t i , int64_t j , int64_t k , int64_t l , int64_t m );
-...
-
-
-
-
-For example:
-
-
-
-
-
-
1.6 Set all elements
-
-
-
-
1.6.1 Vector
-
-
-
qmckl_vector
-qmckl_vector_set (qmckl_vector vector , double value );
-
-
-
-
-
-
-
1.6.2 Matrix
-
-
-
qmckl_matrix
-qmckl_matrix_set (qmckl_matrix matrix , double value );
-
-
-
-
-
-
-
1.6.3 Tensor
-
-
-
qmckl_tensor
-qmckl_tensor_set (qmckl_tensor tensor , double value );
-
-
-
-
-
-
-
-
1.7 Copy to/from to double*
-
-
-
qmckl_exit_code
-qmckl_double_of_vector (const qmckl_context context ,
- const qmckl_vector vector ,
- double * const target ,
- const int64_t size_max );
-
-
-
-
-Converts a vector to a double*.
-
-
-
-
qmckl_exit_code
-qmckl_double_of_matrix (const qmckl_context context ,
- const qmckl_matrix matrix ,
- double * const target ,
- const int64_t size_max );
-
-
-
-
-Converts a matrix to a double*.
-
-
-
-
qmckl_exit_code
-qmckl_double_of_tensor (const qmckl_context context ,
- const qmckl_tensor tensor ,
- double * const target ,
- const int64_t size_max );
-
-
-
-
-Converts a tensor to a double*.
-
-
-
-
qmckl_exit_code
-qmckl_vector_of_double (const qmckl_context context ,
- const double * target ,
- const int64_t size_max ,
- qmckl_vector * vector );
-
-
-
-
-Converts a double* to a vector.
-
-
-
-
qmckl_exit_code
-qmckl_matrix_of_double (const qmckl_context context ,
- const double * target ,
- const int64_t size_max ,
- qmckl_matrix * matrix );
-
-
-
-
-Converts a double* to a matrix.
-
-
-
-
qmckl_exit_code
-qmckl_tensor_of_double (const qmckl_context context ,
- const double * target ,
- const int64_t size_max ,
- qmckl_tensor * tensor );
-
-
-
-
-Converts a double* to a tensor.
-
-
-
-
-
-
-
2 Matrix operations
-
-
-
-
2.1 qmckl_dgemm
-
-
-Matrix multiplication with a BLAS interface:
-
-
-
-\[
- C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}
- \]
-
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-TransAcharin
-'T' is transposed
-
-
-
-TransBcharin
-'T' is transposed
-
-
-
-mint64_tin
-Number of rows of the input matrix
-
-
-
-nint64_tin
-Number of columns of the input matrix
-
-
-
-kint64_tin
-Number of columns of the input matrix
-
-
-
-alphadoublein
-α
-
-
-
-Adouble[][lda]in
-Array containing the matrix \(A\)
-
-
-
-ldaint64_tin
-Leading dimension of array A
-
-
-
-Bdouble[][ldb]in
-Array containing the matrix \(B\)
-
-
-
-ldbint64_tin
-Leading dimension of array B
-
-
-
-betadoublein
-β
-
-
-
-Cdouble[][ldc]out
-Array containing the matrix \(C\)
-
-
-
-ldcint64_tin
-Leading dimension of array C
-
-
-
-
-
-Requirements:
-
-
-
-context is not QMCKL_NULL_CONTEXTm > 0n > 0k > 0lda >= mldb >= nldc >= nA is allocated with at least \(m \times k \times 8\) bytesB is allocated with at least \(k \times n \times 8\) bytesC is allocated with at least \(m \times n \times 8\) bytes
-
-
-
qmckl_exit_code qmckl_dgemm (
- const qmckl_context context ,
- const char TransA ,
- const char TransB ,
- const int64_t m ,
- const int64_t n ,
- const int64_t k ,
- const double alpha ,
- const double * A ,
- const int64_t lda ,
- const double * B ,
- const int64_t ldb ,
- const double beta ,
- double * const C ,
- const int64_t ldc );
-
-
-
-
-
-
-
2.2 qmckl_dgemm_safe
-
-
-"Size-safe" proxy function with the same functionality as qmckl_dgemm
-but with 3 additional arguments. These arguments size_max_M (where M is a matix)
-are required primarily for the Python API, where compatibility with
-NumPy arrays implies that sizes of the input and output arrays are provided.
-
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-TransAcharin
-'T' is transposed
-
-
-
-TransBcharin
-'T' is transposed
-
-
-
-mint64_tin
-Number of rows of the input matrix
-
-
-
-nint64_tin
-Number of columns of the input matrix
-
-
-
-kint64_tin
-Number of columns of the input matrix
-
-
-
-alphadoublein
-α
-
-
-
-Adouble[][lda]in
-Array containing the matrix \(A\)
-
-
-
-size_max_Aint64_tin
-Size of the matrix \(A\)
-
-
-
-ldaint64_tin
-Leading dimension of array A
-
-
-
-Bdouble[][ldb]in
-Array containing the matrix \(B\)
-
-
-
-size_max_Bint64_tin
-Size of the matrix \(B\)
-
-
-
-ldbint64_tin
-Leading dimension of array B
-
-
-
-betadoublein
-β
-
-
-
-Cdouble[][ldc]out
-Array containing the matrix \(C\)
-
-
-
-size_max_Cint64_tin
-Size of the matrix \(C\)
-
-
-
-ldcint64_tin
-Leading dimension of array C
-
-
-
-
-
-Requirements:
-
-
-
-context is not QMCKL_NULL_CONTEXTm > 0n > 0k > 0lda >= mldb >= nldc >= nA is allocated with at least \(m \times k \times 8\) bytesB is allocated with at least \(k \times n \times 8\) bytesC is allocated with at least \(m \times n \times 8\) bytessize_max_A >= m * ksize_max_B >= k * nsize_max_C >= m * n
-
-
-
qmckl_exit_code qmckl_dgemm_safe (
- const qmckl_context context ,
- const char TransA ,
- const char TransB ,
- const int64_t m ,
- const int64_t n ,
- const int64_t k ,
- const double alpha ,
- const double * A ,
- const int64_t size_max_A ,
- const int64_t lda ,
- const double * B ,
- const int64_t size_max_B ,
- const int64_t ldb ,
- const double beta ,
- double * const C ,
- const int64_t size_max_C ,
- const int64_t ldc );
-
-
-
-
-
-
-
2.3 qmckl_matmul
-
-
-Matrix multiplication using the qmckl_matrix data type:
-
-
-
-\[
- C_{ij} = \beta C_{ij} + \alpha \sum_{k} A_{ik} \cdot B_{kj}
- \]
-
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-TransAcharin
-'T' is transposed
-
-
-
-TransBcharin
-'T' is transposed
-
-
-
-alphadoublein
-α
-
-
-
-Aqmckl_matrixin
-Matrix \(A\)
-
-
-
-Bqmckl_matrixin
-Matrix \(B\)
-
-
-
-betadoublein
-β
-
-
-
-Cqmckl_matrixout
-Matrix \(C\)
-
-
-
-
-
-
qmckl_exit_code qmckl_matmul (
- const qmckl_context context ,
- const char TransA ,
- const char TransB ,
- const double alpha ,
- const qmckl_matrix A ,
- const qmckl_matrix B ,
- const double beta ,
- qmckl_matrix * const C );
-
-
-
-
-
-
-
2.4 qmckl_adjugate
-
-
-Given a matrix \(\mathbf{A}\), the adjugate matrix
-\(\text{adj}(\mathbf{A})\) is the transpose of the cofactors matrix
-of \(\mathbf{A}\).
-
-
-
-\[
- \mathbf{B} = \text{adj}(\mathbf{A}) = \text{det}(\mathbf{A}) \, \mathbf{A}^{-1}
- \]
-
-
-
-See also: https://en.wikipedia.org/wiki/Adjugate_matrix
-
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-nint64_tin
-Number of rows and columns of the input matrix
-
-
-
-Adouble[][lda]in
-Array containing the \(n \times n\) matrix \(A\)
-
-
-
-ldaint64_tin
-Leading dimension of array A
-
-
-
-Bdouble[][ldb]out
-Adjugate of \(A\)
-
-
-
-ldbint64_tin
-Leading dimension of array B
-
-
-
-det_ldoubleinout
-determinant of \(A\)
-
-
-
-
-
-Requirements:
-
-
-
-context is not QMCKL_NULL_CONTEXTn > 0lda >= mA is allocated with at least \(m \times m \times 8\) bytesldb >= mB is allocated with at least \(m \times m \times 8\) bytes
-
-
-
qmckl_exit_code qmckl_adjugate (
- const qmckl_context context ,
- const int64_t n ,
- const double * A ,
- const int64_t lda ,
- double * const B ,
- const int64_t ldb ,
- double * det_l );
-
-
-
-
-For small matrices (≤ 5× 5), we use specialized routines
-for performance motivations. For larger sizes, we rely on the
-LAPACK library.
-
-
-
-
subroutine adjugate_general (context, na, A, LDA, B, LDB, det_l)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- double precision , intent (in) :: A (LDA,na)
- integer *8, intent (in) :: LDA
- double precision , intent (out) :: B (LDB,na)
- integer *8, intent (in) :: LDB
- integer *8, intent (in) :: na
- double precision , intent (inout) :: det_l
-
- double precision :: work(LDA*max(na,64))
- integer :: inf
- integer :: ipiv(LDA)
- integer :: lwork
- integer (8) :: i, j
-
-
-
-
-
-We first copy the array A into array B.
-
-
-
-
B(1:na,1:na) = A(1:na,1:na)
-
-
-
-
-Then, we compute the LU factorization \(LU=A\)
-using the dgetrf routine.
-
-
-
-
call dgetrf (na, na, B, LDB, ipiv, inf )
-
-
-
-
-By convention, the determinant of \(L\) is equal to one, so the
-determinant of \(A\) is equal to the determinant of \(U\), which is
-simply computed as the product of its diagonal elements.
-
-
-
-
det_l = 1.d0
-j=0_8
-do i=1,na
- j = j+min (abs (ipiv(i)-i),1)
- det_l = det_l*B(i,i)
-enddo
-
-
-
-
-As dgetrf returns \(PLU=A\) where \(P\) is a permutation matrix, the
-sign of the determinant is computed as \(-1^m\) where \(m\) is the
-number of permutations.
-
-
-
-
if (iand (j,1_8) /= 0_8) then
- det_l = -det_l
-endif
-
-
-
-
-Then, the inverse of \(A\) is computed using dgetri:
-
-
-
-
lwork = SIZE (work)
-call dgetri (na, B, LDB, ipiv, work, lwork, inf )
-
-
-
-
-and the adjugate matrix is computed as the product of the
-determinant with the inverse:
-
-
-
-
B(:,:) = B(:,:)*det_l
-
-end subroutine adjugate_general
-
-
-
-
-
-
-
2.5 qmckl_adjugate_safe
-
-
-"Size-safe" proxy function with the same functionality as qmckl_adjugate
-but with 2 additional arguments. These arguments size_max_M (where M is a matix)
-are required primarily for the Python API, where compatibility with
-NumPy arrays implies that sizes of the input and output arrays are provided.
-
-
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-nint64_tin
-Number of rows and columns of the input matrix
-
-
-
-Adouble[][lda]in
-Array containing the \(n \times n\) matrix \(A\)
-
-
-
-size_max_Aint64_tin
-Size of the matrix \(A\)
-
-
-
-ldaint64_tin
-Leading dimension of array A
-
-
-
-Bdouble[][ldb]out
-Adjugate of \(A\)
-
-
-
-size_max_Bint64_tin
-Size of the matrix \(B\)
-
-
-
-ldbint64_tin
-Leading dimension of array B
-
-
-
-det_ldoubleinout
-determinant of \(A\)
-
-
-
-
-
-Requirements:
-
-
-
-context is not QMCKL_NULL_CONTEXTn > 0lda >= mA is allocated with at least \(m \times m \times 8\) bytesldb >= mB is allocated with at least \(m \times m \times 8\) bytessize_max_A >= m * msize_max_B >= m * m
-
-
-
qmckl_exit_code qmckl_adjugate_safe (
- const qmckl_context context ,
- const int64_t n ,
- const double * A ,
- const int64_t size_max_A ,
- const int64_t lda ,
- double * const B ,
- const int64_t size_max_B ,
- const int64_t ldb ,
- double * det_l );
-
-
-
-
-For small matrices (≤ 5× 5), we use specialized routines
-for performance motivations. For larger sizes, we rely on the
-LAPACK library.
-
-
-
-
-
2.5.1 C interface
-
-
-
-
2.6 qmckl_transpose
-
-
-Transposes a matrix: \(A^\dagger_{ji} = A_{ij}\).
-
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-Aqmckl_matrixin
-Input matrix
-
-
-
-Atqmckl_matrixout
-Transposed matrix
-
-
-
-
-
-
qmckl_exit_code
-qmckl_transpose (qmckl_context context ,
- const qmckl_matrix A ,
- qmckl_matrix At );
-
-
-
-
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
Context
-
-
Context
-
-
-
-
1 Context handling
-
-
-The context variable is a handle for the state of the library,
-and is stored in a data structure which can't be seen outside of
-the library. To simplify compatibility with other languages, the
-pointer to the internal data structure is converted into a 64-bit
-signed integer, defined in the qmckl_context type.
-A value of QMCKL_NULL_CONTEXT for the context is equivalent to a
-NULL pointer.
-
-
-
-
typedef int64_t qmckl_context ;
-#define QMCKL_NULL_CONTEXT (qmckl_context) 0
-
-
-
-
-An immutable context would have required to implement a garbage
-collector. To keep the library simple, we have chosen to implement
-the context as a mutable data structure, so it has to be handled
-with care.
-
-
-
-By convention, in this file context is a qmckl_context variable
-and ctx is a qmckl_context_struct* pointer.
-
-
-
-
-
1.1 Data structure
-
-
-A tag is used internally to check if the memory domain pointed
-by a pointer is a valid context. This allows to check that even if
-the pointer associated with a context is non-null, we can still
-verify that it points to the expected data structure.
-
-
-
-The qmckl_context_check function checks if the domain pointed by
-the pointer is a valid context. It returns the input qmckl_context
-if the context is valid, QMCKL_NULL_CONTEXT otherwise.
-
-
-
-
qmckl_context
-qmckl_context_check (const qmckl_context context ) ;
-
-
-
-
-The context keeps a date that allows to check which data needs
-to be recomputed. The date is incremented when the context is touched.
-
-
-
-When a new element is added to the context, the functions
-qmckl_context_createqmckl_context_destroyqmckl_context_copy
-
-
-When the electron coordinates have changed, the context is touched
-using the following function.
-
-
-
-
qmckl_exit_code
-qmckl_context_touch (const qmckl_context context );
-
-
-
-
-This has the effect to increment the date of the context.
-
-
-
-
-
-
1.2 Creation
-
-
-To create a new context, qmckl_context_create() should be used.
-
-
-Upon success, it returns a pointer to a new context with the qmckl_context type
-It returns QMCKL_NULL_CONTEXT upon failure to allocate the internal data structure
-A new context always has all its members initialized with a NULL value
-
-
-
-
qmckl_context qmckl_context_create ();
-
-
-
-
-
-
1.3 Locking
-
-
-For thread safety, the context may be locked/unlocked. The lock is
-initialized with the PTHREAD_MUTEX_RECURSIVE attribute, and the
-number of times the thread has locked it is saved in the
-lock_count attribute.
-
-
-
-
void qmckl_lock (qmckl_context context );
-void qmckl_unlock (qmckl_context context );
-
-
-
-
-
-
1.4 TODO Copy
-
-
-qmckl_context_copy makes a deep copy of a context. It returns
-QMCKL_NULL_CONTEXT upon failure.
-
-
-
-
-
1.5 Destroy
-
-
-The context is destroyed with qmckl_context_destroy, leaving the ancestors untouched.
-It frees the context, and returns the previous context.
-
-
-
-
qmckl_exit_code
-qmckl_context_destroy (const qmckl_context context );
-
-
-
-
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
Slater Determinant
-
-
Slater Determinant
-
-
-
-
1 Context
-
-
-The following arrays are stored in the context:
-
-
-
-
-
-
-
-
-
-typecharα ('A') or β ('B') determinant
-
-
-
-det_num_alphaint64_tNumber of determinants per walker
-
-
-
-det_num_betaint64_tNumber of determinants per walker
-
-
-
-mo_index_alphamo_index[det_num_alpha][walker.num][alpha_num]Index of MOs for each walker
-
-
-
-mo_index_betamo_index[det_num_beta][walker.num][beta_num]Index of MOs for each walker
-
-
-
-
-
-Computed data:
-
-
-
-
-
-
-
-
-
-up_numint64_tNumber of number of α electrons
-
-
-
-donwn_numint64_tNumber of number of β electrons
-
-
-
-det_value_alpha[det_num_alpha][walker.num]The α slater matrix for each determinant of each walker.
-
-
-
-det_value_alpha_dateuint64_tDate of The α slater matrix for each determinant of each walker.
-
-
-
-det_value_beta[det_num_beta][walker.num]The β slater matrix for each determinant of each walker.
-
-
-
-det_value_beta_dateuint64_tDate of The β slater matrix for each determinant of each walker.
-
-
-
-det_adj_matrix_alpha[det_num_alpha][walker.num][alpha_num][alpha_num]Adjoint of the α slater matrix for each determinant of each walker.
-
-
-
-det_adj_matrix_alpha_dateuint64_tDate of the Adjoint of the α slater matrix for each determinant of each walker.
-
-
-
-det_adj_matrix_beta[det_num_beta][walker.num][beta_num][beta_num]Adjoint of the β slater matrix for each determinant of each walker.
-
-
-
-det_adj_matrix_beta_dateuint64_tDate of the Adjoint of the β slater matrix for each determinant of each walker.
-
-
-
-
-det_vgl_alpha[5][det_num_alpha][walker.num][alpha_num][alpha_num]Value, gradients, Laplacian of Dᵅᵢⱼ(x) at electron positions
-
-
-
-det_vgl_alpha_dateuint64_tLate modification date of Value, gradients, Laplacian of the MOs at electron positions
-
-
-
-det_vgl_beta[5][det_num_beta][walker.num][beta_num][beta_num]Value, gradients, Laplacian of Dᵝᵢⱼ(x) at electron positions
-
-
-
-det_vgl_beta_dateuint64_tLate modification date of Value, gradients, Laplacian of the MOs at electron positions
-
-
-
-det_inv_matrix_alpha[det_num_alpha][walker.num][alpha_num][alpha_num]Inverse of the α electron slater matrix for each determinant of each walker.
-
-
-
-det_inv_matrix_alpha_dateuint64_tDate for the Inverse of the α electron slater matrix for each determinant of each walker.
-
-
-
-det_inv_matrix_beta[det_num_beta][walker.num][beta_num][beta_num]Inverse of the β electron slater matrix for each determinant of each walker.
-
-
-
-det_inv_matrix_beta_dateuint64_tDate for the Inverse of the β electron slater matrix for each determinant of each walker.
-
-
-
-
-
-
-
1.1 Data structure
-
-
-
typedef struct qmckl_determinant_struct {
- char type ;
- int64_t det_num_alpha ;
- int64_t det_num_beta ;
- int64_t up_num ;
- int64_t down_num ;
- int64_t * mo_index_alpha ;
- int64_t * mo_index_beta ;
-
- double * det_value_alpha ;
- double * det_value_beta ;
- double * det_vgl_alpha ;
- double * det_adj_matrix_alpha ;
- double * det_inv_matrix_alpha ;
- double * det_vgl_beta ;
- double * det_adj_matrix_beta ;
- double * det_inv_matrix_beta ;
- uint64_t det_value_alpha_date ;
- uint64_t det_vgl_alpha_date ;
- uint64_t det_adj_matrix_alpha_date ;
- uint64_t det_inv_matrix_alpha_date ;
- uint64_t det_value_beta_date ;
- uint64_t det_vgl_beta_date ;
- uint64_t det_adj_matrix_beta_date ;
- uint64_t det_inv_matrix_beta_date ;
-
- int32_t uninitialized ;
- bool provided ;
-} qmckl_determinant_struct ;
-
-
-
-
-The uninitialized integer contains one bit set to one for each
-initialization function which has not been called. It becomes equal
-to zero after all initialization functions have been called. The
-struct is then initialized and provided == true.
-Some values are initialized by default, and are not concerned by
-this mechanism.
-
-
-
-
qmckl_exit_code qmckl_init_determinant (qmckl_context context );
-
-
-
-
-
qmckl_exit_code qmckl_init_determinant (qmckl_context context ) {
-
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
- return false ;
- }
-
- qmckl_context_struct * const ctx = (qmckl_context_struct *) context;
- assert (ctx != NULL );
-
- ctx->det.uninitialized = (1 << 5) - 1;
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
-
1.2 Access functions
-
-
-When all the data for the slater determinants have been provided, the following
-function returns true.
-
-
-
-
bool qmckl_determinant_provided (const qmckl_context context );
-
-
-
-
-
-
-
1.3 Initialization functions
-
-
-To set the basis set, all the following functions need to be
-called.
-
-
-
-
qmckl_exit_code qmckl_set_determinant_type (const qmckl_context context , const char t );
-qmckl_exit_code qmckl_set_determinant_det_num_alpha (const qmckl_context context , const int64_t det_num_alpha );
-qmckl_exit_code qmckl_set_determinant_det_num_beta (const qmckl_context context , const int64_t det_num_beta );
-qmckl_exit_code qmckl_set_determinant_mo_index_alpha (const qmckl_context context , const int64_t * mo_index_alpha );
-qmckl_exit_code qmckl_set_determinant_mo_index_beta (const qmckl_context context , const int64_t * mo_index_beta );
-
-
-
-
-When the basis set is completely entered, other data structures are
-computed to accelerate the calculations.
-
-
-
-
-
-
1.4 Fortran Interfaces
-
-
1.5 Test
-
-
-
2 Computation
-
-
-
-
2.1 Determinant matrix
-
-
-
-
-
2.1.1 Get
-
-
-
qmckl_exit_code qmckl_get_det_vgl_alpha (qmckl_context context , double * const det_vgl_alpha );
-qmckl_exit_code qmckl_get_det_vgl_beta (qmckl_context context , double * const det_vgl_beta );
-
-
-
-
-
-
-
2.1.2 Provide
-
-
-
2.1.3 Compute alpha
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-det_num_alphaint64_tin
-Number of determinants
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-alpha_numint64_tin
-Number of electrons
-
-
-
-beta_numint64_tin
-Number of electrons
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-mo_index_alphaint64_t[det_num_alpha][walk_num][alpha_num]in
-MO indices for electrons
-
-
-
-mo_numint64_tin
-Number of MOs
-
-
-
-mo_vgldouble[5][elec_num][mo_num]in
-Value, gradients and Laplacian of the MOs
-
-
-
-det_vgl_alphadouble[det_num_alpha][walk_num][5][alpha_num][alpha_num]out
-Value, gradients and Laplacian of the Det
-
-
-
-
-
-
integer function qmckl_compute_det_vgl_alpha_f(context, &
- det_num_alpha, walk_num, alpha_num, beta_num, elec_num, &
- mo_index_alpha, mo_num, mo_vgl, det_vgl_alpha) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context) , intent (in) :: context
- integer *8, intent (in) :: det_num_alpha
- integer *8, intent (in) :: walk_num
- integer *8, intent (in) :: alpha_num
- integer *8, intent (in) :: beta_num
- integer *8, intent (in) :: elec_num
- integer *8, intent (in) :: mo_num
- integer *8, intent (in) :: mo_index_alpha(alpha_num, walk_num, det_num_alpha)
- double precision , intent (in) :: mo_vgl(mo_num, elec_num, 5)
- double precision , intent (inout) :: det_vgl_alpha(alpha_num, alpha_num, 5, walk_num, det_num_alpha)
- integer *8 :: idet, iwalk, ielec, mo_id, imo
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (alpha_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- do idet = 1, det_num_alpha
- do iwalk = 1, walk_num
- do ielec = 1, alpha_num
- do imo = 1, alpha_num
- mo_id = mo_index_alpha(imo,iwalk,idet)
- ! Value
- det_vgl_alpha(imo, ielec, 1, iwalk, idet) = mo_vgl(mo_id, ielec, 1)
-
- ! Grad_x
- det_vgl_alpha(imo, ielec, 2, iwalk, idet) = mo_vgl(mo_id, ielec, 2)
-
- ! Grad_y
- det_vgl_alpha(imo, ielec, 3, iwalk, idet) = mo_vgl(mo_id, ielec, 3)
-
- ! Grad_z
- det_vgl_alpha(imo, ielec, 4, iwalk, idet) = mo_vgl(mo_id, ielec, 4)
-
- ! Lap
- det_vgl_alpha(imo, ielec, 5, iwalk, idet) = mo_vgl(mo_id, ielec, 5)
- end do
- end do
- end do
- end do
-
-end function qmckl_compute_det_vgl_alpha_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_det_vgl_alpha (
- const qmckl_context context ,
- const int64_t det_num_alpha ,
- const int64_t walk_num ,
- const int64_t alpha_num ,
- const int64_t beta_num ,
- const int64_t elec_num ,
- const int64_t * mo_index_alpha ,
- const int64_t mo_num ,
- const double * mo_vgl ,
- double * const det_vgl_alpha );
-
-
-
-
-
-
-
2.1.4 Compute beta
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-det_num_betaint64_tin
-Number of determinants
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-alpha_numint64_tin
-Number of electrons
-
-
-
-beta_numint64_tin
-Number of electrons
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-mo_index_betaint64_t[det_num_beta][walk_num][beta_num]in
-Number of electrons
-
-
-
-mo_numint64_tin
-Number of MOs
-
-
-
-mo_vgldouble[5][elec_num][mo_num]in
-Value, gradients and Laplacian of the MOs
-
-
-
-det_vgl_betadouble[det_num_beta][walk_num][5][beta_num][beta_num]out
-Value, gradients and Laplacian of the Det
-
-
-
-
-
-
integer function qmckl_compute_det_vgl_beta_f(context, &
- det_num_beta, walk_num, alpha_num, beta_num, elec_num, &
- mo_index_beta, mo_num, mo_vgl, det_vgl_beta) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context) , intent (in) :: context
- integer *8, intent (in) :: det_num_beta
- integer *8, intent (in) :: walk_num
- integer *8, intent (in) :: alpha_num
- integer *8, intent (in) :: beta_num
- integer *8, intent (in) :: elec_num
- integer *8, intent (in) :: mo_num
- integer *8, intent (in) :: mo_index_beta(beta_num,walk_num,det_num_beta)
- double precision , intent (in) :: mo_vgl(mo_num, elec_num, 5)
- double precision , intent (inout) :: det_vgl_beta(beta_num, beta_num, 5, walk_num, det_num_beta)
- integer *8 :: idet, iwalk, ielec, mo_id, imo
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (beta_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- do idet = 1, det_num_beta
- do iwalk = 1, walk_num
- do ielec = 1, beta_num
- do imo = 1, beta_num
- mo_id = mo_index_beta(imo, iwalk, idet)
- ! Value
- det_vgl_beta(imo, ielec, 1, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 1)
-
- ! Grad_x
- det_vgl_beta(imo, ielec, 2, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 2)
-
- ! Grad_y
- det_vgl_beta(imo, ielec, 3, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 3)
-
- ! Grad_z
- det_vgl_beta(imo, ielec, 4, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 4)
-
- ! Lap
- det_vgl_beta(imo, ielec, 5, iwalk, idet) = mo_vgl(mo_id, alpha_num + ielec, 5)
- end do
- end do
- end do
- end do
-
-end function qmckl_compute_det_vgl_beta_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_det_vgl_beta (
- const qmckl_context context ,
- const int64_t det_num_beta ,
- const int64_t walk_num ,
- const int64_t alpha_num ,
- const int64_t beta_num ,
- const int64_t elec_num ,
- const int64_t * mo_index_beta ,
- const int64_t mo_num ,
- const double * mo_vgl ,
- double * const det_vgl_beta );
-
-
-
-
-
-
-
2.1.5 Test
-
-
-
-
2.2 Inverse of Determinant matrix
-
-
-
-
-
2.2.1 Get
-
-
-
qmckl_exit_code qmckl_get_det_inv_matrix_alpha (qmckl_context context , double * const det_inv_matrix_alpha );
-qmckl_exit_code qmckl_get_det_inv_matrix_beta (qmckl_context context , double * const det_inv_matrix_beta );
-qmckl_exit_code qmckl_get_det_adj_matrix_alpha (qmckl_context context , double * const det_adj_matrix_alpha );
-qmckl_exit_code qmckl_get_det_adj_matrix_beta (qmckl_context context , double * const det_adj_matrix_beta );
-qmckl_exit_code qmckl_get_det_alpha (qmckl_context context , double * const det_adj_matrix_alpha );
-qmckl_exit_code qmckl_get_det_beta (qmckl_context context , double * const det_adj_matrix_beta );
-
-
-
-
-
-
-
2.2.2 Provide
-
-
-
2.2.3 Compute alpha
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-det_num_alphaint64_tin
-Number of determinants
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-alpha_numint64_tin
-Number of electrons
-
-
-
-det_vgl_alphadouble[det_num_alpha][walk_num][5][alpha_num][alpha_num]in
-determinant matrix Value, gradients and Laplacian of the MOs
-
-
-
-det_value_alphadouble[det_num_alpha][walk_num]out
-value of determinant matrix
-
-
-
-det_adj_matrix_alphadouble[det_num_alpha][walk_num][alpha_num][alpha_num]out
-adjoint of determinant matrix
-
-
-
-det_inv_matrix_alphadouble[det_num_alpha][walk_num][alpha_num][alpha_num]out
-inverse of determinant matrix
-
-
-
-
-
-
integer function qmckl_compute_det_inv_matrix_alpha_f(context, &
- det_num_alpha, walk_num, alpha_num, det_vgl_alpha, det_value_alpha, det_adj_matrix_alpha, det_inv_matrix_alpha) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context) , intent (in) :: context
- integer *8, intent (in) :: det_num_alpha
- integer *8, intent (in) :: walk_num
- integer *8, intent (in) :: alpha_num
- double precision , intent (in) :: det_vgl_alpha(alpha_num, alpha_num, 5, walk_num, det_num_alpha)
- double precision , intent (inout) :: det_value_alpha(walk_num, det_num_alpha)
- double precision , intent (inout) :: det_adj_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)
- double precision , intent (inout) :: det_inv_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)
- double precision ,dimension (:,:),allocatable :: matA
- double precision :: det_l
- integer *8 :: idet, iwalk, ielec, mo_id, imo, LDA, res, i, j
-
- allocate (matA(alpha_num, alpha_num))
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (det_num_alpha <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (alpha_num <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- LDA = alpha_num
- do idet = 1, det_num_alpha
- do iwalk = 1, walk_num
- ! Value
- matA(1:alpha_num,1:alpha_num) = &
- det_vgl_alpha(1:alpha_num, 1:alpha_num, 1, iwalk, idet)
-
- res = qmckl_adjugate(context, &
- alpha_num, matA, LDA, &
- det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet), &
- int (size (det_adj_matrix_alpha,1),8), &
- det_l)
-
- det_inv_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet) = &
- (1.d0/det_l) * &
- det_adj_matrix_alpha(1:alpha_num, 1:alpha_num, iwalk, idet)
-
- det_value_alpha(iwalk, idet) = det_l
- end do
- end do
-
- deallocate (matA)
-end function qmckl_compute_det_inv_matrix_alpha_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_det_inv_matrix_alpha (
- const qmckl_context context ,
- const int64_t det_num_alpha ,
- const int64_t walk_num ,
- const int64_t alpha_num ,
- const double * det_vgl_alpha ,
- double * const det_value_alpha ,
- double * const det_adj_matrix_alpha ,
- double * const det_inv_matrix_alpha );
-
-
-
-
-
-
-
2.2.4 Compute beta
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-det_num_betaint64_tin
-Number of determinants
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-beta_numint64_tin
-Number of electrons
-
-
-
-det_vgl_betadouble[det_num_beta][walk_num][5][beta_num][beta_num]in
-determinant matrix Value, gradients and Laplacian of the MOs
-
-
-
-det_value_betadouble[det_num_beta][walk_num]out
-value of determinant matrix
-
-
-
-det_adj_matrix_betadouble[det_num_beta][walk_num][beta_num][beta_num]out
-adjoint of determinant matrix
-
-
-
-det_inv_matrix_betadouble[det_num_beta][walk_num][beta_num][beta_num]out
-inverse of determinant matrix
-
-
-
-
-
-
integer function qmckl_compute_det_inv_matrix_beta_f(context, &
- det_num_beta, walk_num, beta_num, det_vgl_beta, det_value_beta, det_adj_matrix_beta, det_inv_matrix_beta) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context) , intent (in) :: context
- integer *8, intent (in) :: det_num_beta
- integer *8, intent (in) :: walk_num
- integer *8, intent (in) :: beta_num
- double precision , intent (in) :: det_vgl_beta(beta_num, beta_num, 5, walk_num, det_num_beta)
- double precision , intent (inout) :: det_value_beta(walk_num, det_num_beta)
- double precision , intent (inout) :: det_adj_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)
- double precision , intent (inout) :: det_inv_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)
- double precision ,dimension (:,:),allocatable :: matA
- double precision :: det_l
- integer *8 :: idet, iwalk, ielec, mo_id, imo, LDA, res
-
- allocate (matA(beta_num, beta_num))
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (det_num_beta <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (beta_num <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- LDA = beta_num
- do idet = 1, det_num_beta
- do iwalk = 1, walk_num
- ! Value
- matA(1:beta_num,1:beta_num) = &
- det_vgl_beta(1:beta_num, 1:beta_num, 1, iwalk, idet)
-
- res = qmckl_adjugate(context, &
- beta_num, matA, LDA, &
- det_adj_matrix_beta(1, 1, iwalk, idet), &
- int (size (det_adj_matrix_beta,1),8), &
- det_l)
-
- det_inv_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet) = &
- (1.d0/det_l) * &
- det_adj_matrix_beta(1:beta_num, 1:beta_num, iwalk, idet)
-
- det_value_beta(iwalk, idet) = det_l
- end do
- end do
-
-
- deallocate (matA)
-end function qmckl_compute_det_inv_matrix_beta_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_det_inv_matrix_beta (
- const qmckl_context context ,
- const int64_t det_num_beta ,
- const int64_t walk_num ,
- const int64_t beta_num ,
- const double * det_vgl_beta ,
- double * const det_value_beta ,
- double * const det_adj_matrix_beta ,
- double * const det_inv_matrix_beta );
-
-
-
-
-
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
Inter-particle distances
-
-
Inter-particle distances
-
-
-
-
1 Squared distance
-
-
-
-
1.1 qmckl_distance_sq
-
-
-qmckl_distance_sq computes the matrix of the squared distances
-between all pairs of points in two sets, one point within each set:
-
-
-
-\[
- C_{ij} = \sum_{k=1}^3 (A_{k,i}-B_{k,j})^2
- \]
-
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-transacharin
-Array A is 'N': Normal, 'T': Transposed
-
-
-
-transbcharin
-Array B is 'N': Normal, 'T': Transposed
-
-
-
-mint64_tin
-Number of points in the first set
-
-
-
-nint64_tin
-Number of points in the second set
-
-
-
-Adouble[][lda]in
-Array containing the \(m \times 3\) matrix \(A\)
-
-
-
-ldaint64_tin
-Leading dimension of array A
-
-
-
-Bdouble[][ldb]in
-Array containing the \(n \times 3\) matrix \(B\)
-
-
-
-ldbint64_tin
-Leading dimension of array B
-
-
-
-Cdouble[n][ldc]out
-Array containing the \(m \times n\) matrix \(C\)
-
-
-
-ldcint64_tin
-Leading dimension of array C
-
-
-
-
-
-Requirements:
-
-
-
-context is not QMCKL_NULL_CONTEXTm > 0n > 0lda >= 3 if transa == 'N'lda >= m if transa == 'T'ldb >= 3 if transb == 'N'ldb >= n if transb == 'T'ldc >= mA is allocated with at least \(3 \times m \times 8\) bytesB is allocated with at least \(3 \times n \times 8\) bytesC is allocated with at least \(m \times n \times 8\) bytes
-
-
-
qmckl_exit_code qmckl_distance_sq (
- const qmckl_context context ,
- const char transa ,
- const char transb ,
- const int64_t m ,
- const int64_t n ,
- const double * A ,
- const int64_t lda ,
- const double * B ,
- const int64_t ldb ,
- double * const C ,
- const int64_t ldc );
-
-
-
-
-
integer function qmckl_distance_sq_f(context, transa, transb, m, n, &
- A, LDA, B, LDB, C, LDC) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context) , intent (in) :: context
- character , intent (in) :: transa, transb
- integer *8 , intent (in) :: m, n
- integer *8 , intent (in) :: lda
- real *8 , intent (in) :: A(lda,*)
- integer *8 , intent (in) :: ldb
- real *8 , intent (in) :: B(ldb,*)
- integer *8 , intent (in) :: ldc
- real *8 , intent (out) :: C(ldc,*)
-
- integer *8 :: i,j
- real *8 :: x, y, z
- integer :: transab
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (m <= 0_8) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- if (n <= 0_8) then
- info = QMCKL_INVALID_ARG_5
- return
- endif
-
- if (transa == 'N' .or. transa == 'n' ) then
- transab = 0
- else if (transa == 'T' .or. transa == 't' ) then
- transab = 1
- else
- transab = -100
- endif
-
- if (transb == 'N' .or. transb == 'n' ) then
- continue
- else if (transb == 'T' .or. transb == 't' ) then
- transab = transab + 2
- else
- transab = -100
- endif
-
- if (transab < 0) then
- info = QMCKL_INVALID_ARG_1
- return
- endif
-
- if (iand (transab,1) == 0 .and. LDA < 3) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- if (iand (transab,1) == 1 .and. LDA < m) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- if (iand (transab,2) == 0 .and. LDA < 3) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- if (iand (transab,2) == 2 .and. LDA < m) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
-
- select case (transab)
-
- case (0)
-
- do j=1,n
- do i=1,m
- x = A(1,i) - B(1,j)
- y = A(2,i) - B(2,j)
- z = A(3,i) - B(3,j)
- C(i,j) = x*x + y*y + z*z
- end do
- end do
-
- case (1)
-
- do j=1,n
- do i=1,m
- x = A(i,1) - B(1,j)
- y = A(i,2) - B(2,j)
- z = A(i,3) - B(3,j)
- C(i,j) = x*x + y*y + z*z
- end do
- end do
-
- case (2)
-
- do j=1,n
- do i=1,m
- x = A(1,i) - B(j,1)
- y = A(2,i) - B(j,2)
- z = A(3,i) - B(j,3)
- C(i,j) = x*x + y*y + z*z
- end do
- end do
-
- case (3)
-
- do j=1,n
- do i=1,m
- x = A(i,1) - B(j,1)
- y = A(i,2) - B(j,2)
- z = A(i,3) - B(j,3)
- C(i,j) = x*x + y*y + z*z
- end do
- end do
-
- end select
-
-end function qmckl_distance_sq_f
-
-
-
-
-
-
1.1.1 Performance
-
-
-This function is more efficient when A and B are
-transposed.
-
-
-
-
-
-
-
2 Distance
-
-
-
-
2.1 qmckl_distance
-
-
-qmckl_distance computes the matrix of the distances between all
-pairs of points in two sets, one point within each set:
-
-
-
-\[
- C_{ij} = \sqrt{\sum_{k=1}^3 (A_{k,i}-B_{k,j})^2}
- \]
-
-
-
-If the input array is normal ('N'), the xyz coordinates are in
-the leading dimension: [n][3] in C and (3,n) in Fortran.
-
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-transacharin
-Array A is 'N': Normal, 'T': Transposed
-
-
-
-transbcharin
-Array B is 'N': Normal, 'T': Transposed
-
-
-
-mint64_tin
-Number of points in the first set
-
-
-
-nint64_tin
-Number of points in the second set
-
-
-
-Adouble[][lda]in
-Array containing the \(m \times 3\) matrix \(A\)
-
-
-
-ldaint64_tin
-Leading dimension of array A
-
-
-
-Bdouble[][ldb]in
-Array containing the \(n \times 3\) matrix \(B\)
-
-
-
-ldbint64_tin
-Leading dimension of array B
-
-
-
-Cdouble[n][ldc]out
-Array containing the \(m \times n\) matrix \(C\)
-
-
-
-ldcint64_tin
-Leading dimension of array C
-
-
-
-
-
-
-
2.1.1 Requirements
-
-
-context is not QMCKL_NULL_CONTEXTm > 0n > 0lda >= 3 if transa == 'N'lda >= m if transa == 'T'ldb >= 3 if transb == 'N'ldb >= n if transb == 'T'ldc >= mA is allocated with at least \(3 \times m \times 8\) bytesB is allocated with at least \(3 \times n \times 8\) bytesC is allocated with at least \(m \times n \times 8\) bytes
-
-
-
-
-
2.1.2 C header
-
-
-
qmckl_exit_code qmckl_distance (
- const qmckl_context context ,
- const char transa ,
- const char transb ,
- const int64_t m ,
- const int64_t n ,
- const double * A ,
- const int64_t lda ,
- const double * B ,
- const int64_t ldb ,
- double * const C ,
- const int64_t ldc );
-
-
-
-
-
-
-
2.1.3 Source
-
-
-
integer function qmckl_distance_f(context, transa, transb, m, n, &
- A, LDA, B, LDB, C, LDC) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context) , intent (in) :: context
- character , intent (in) :: transa, transb
- integer *8 , intent (in) :: m, n
- integer *8 , intent (in) :: lda
- real *8 , intent (in) :: A(lda,*)
- integer *8 , intent (in) :: ldb
- real *8 , intent (in) :: B(ldb,*)
- integer *8 , intent (in) :: ldc
- real *8 , intent (out) :: C(ldc,*)
-
- integer *8 :: i,j
- real *8 :: x, y, z
- integer :: transab
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (m <= 0_8) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- if (n <= 0_8) then
- info = QMCKL_INVALID_ARG_5
- return
- endif
-
- if (transa == 'N' .or. transa == 'n' ) then
- transab = 0
- else if (transa == 'T' .or. transa == 't' ) then
- transab = 1
- else
- transab = -100
- endif
-
- if (transb == 'N' .or. transb == 'n' ) then
- continue
- else if (transb == 'T' .or. transb == 't' ) then
- transab = transab + 2
- else
- transab = -100
- endif
-
- if (transab < 0) then
- info = QMCKL_INVALID_ARG_1
- return
- endif
-
- ! check for LDA
- if (iand (transab,1) == 0 .and. LDA < 3) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- if (iand (transab,1) == 1 .and. LDA < m) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- if (iand (transab,2) == 0 .and. LDA < 3) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- if (iand (transab,2) == 2 .and. LDA < m) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- ! check for LDB
- if (iand (transab,1) == 0 .and. LDB < 3) then
- info = QMCKL_INVALID_ARG_9
- return
- endif
-
- if (iand (transab,1) == 1 .and. LDB < n) then
- info = QMCKL_INVALID_ARG_9
- return
- endif
-
- if (iand (transab,2) == 0 .and. LDB < 3) then
- info = QMCKL_INVALID_ARG_9
- return
- endif
-
- if (iand (transab,2) == 2 .and. LDB < n) then
- info = QMCKL_INVALID_ARG_9
- return
- endif
-
- ! check for LDC
- if (LDC < m) then
- info = QMCKL_INVALID_ARG_11
- return
- endif
-
-
- select case (transab)
-
- case (0)
-
- do j=1,n
- do i=1,m
- x = A(1,i) - B(1,j)
- y = A(2,i) - B(2,j)
- z = A(3,i) - B(3,j)
- C(i,j) = x*x + y*y + z*z
- end do
- C(:,j) = dsqrt(C(:,j))
- end do
-
- case (1)
-
- do j=1,n
- do i=1,m
- x = A(i,1) - B(1,j)
- y = A(i,2) - B(2,j)
- z = A(i,3) - B(3,j)
- C(i,j) = x*x + y*y + z*z
- end do
- C(:,j) = dsqrt(C(:,j))
- end do
-
- case (2)
-
- do j=1,n
- do i=1,m
- x = A(1,i) - B(j,1)
- y = A(2,i) - B(j,2)
- z = A(3,i) - B(j,3)
- C(i,j) = x*x + y*y + z*z
- end do
- C(:,j) = dsqrt(C(:,j))
- end do
-
- case (3)
-
- do j=1,n
- do i=1,m
- x = A(i,1) - B(j,1)
- y = A(i,2) - B(j,2)
- z = A(i,3) - B(j,3)
- C(i,j) = x*x + y*y + z*z
- end do
- C(:,j) = dsqrt(C(:,j))
- end do
-
- end select
-
-end function qmckl_distance_f
-
-
-
-
-
-
-
2.1.4 Performance
-
-
-This function is more efficient when A and B are transposed.
-
-
-
-
-
-
-
-
3 Rescaled Distance
-
-
-
-
3.1 qmckl_distance_rescaled
-
-
-qmckl_distance_rescaled computes the matrix of the rescaled distances between all
-pairs of points in two sets, one point within each set:
-
-
-
-\[
- C_{ij} = \left( 1 - \exp \left(-\kappa C_{ij} \right) \right)/\kappa
- \]
-
-
-
-If the input array is normal ('N'), the xyz coordinates are in
-the leading dimension: [n][3] in C and (3,n) in Fortran.
-
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-transacharin
-Array A is 'N': Normal, 'T': Transposed
-
-
-
-transbcharin
-Array B is 'N': Normal, 'T': Transposed
-
-
-
-mint64_tin
-Number of points in the first set
-
-
-
-nint64_tin
-Number of points in the second set
-
-
-
-Adouble[][lda]in
-Array containing the \(m \times 3\) matrix \(A\)
-
-
-
-ldaint64_tin
-Leading dimension of array A
-
-
-
-Bdouble[][ldb]in
-Array containing the \(n \times 3\) matrix \(B\)
-
-
-
-ldbint64_tin
-Leading dimension of array B
-
-
-
-Cdouble[n][ldc]out
-Array containing the \(m \times n\) matrix \(C\)
-
-
-
-ldcint64_tin
-Leading dimension of array C
-
-
-
-rescale_factor_kappadoublein
-Factor for calculating rescaled distances
-
-
-
-
-
-
-
3.1.1 Requirements
-
-
-context is not QMCKL_NULL_CONTEXTm > 0n > 0lda >= 3 if transa == 'N'lda >= m if transa == 'T'ldb >= 3 if transb == 'N'ldb >= n if transb == 'T'ldc >= mA is allocated with at least \(3 \times m \times 8\) bytesB is allocated with at least \(3 \times n \times 8\) bytesC is allocated with at least \(m \times n \times 8\) bytes
-
-
-
-
-
3.1.2 C header
-
-
-
qmckl_exit_code qmckl_distance_rescaled (
- const qmckl_context context ,
- const char transa ,
- const char transb ,
- const int64_t m ,
- const int64_t n ,
- const double * A ,
- const int64_t lda ,
- const double * B ,
- const int64_t ldb ,
- double * const C ,
- const int64_t ldc ,
- const double rescale_factor_kappa );
-
-
-
-
-
-
-
3.1.3 Source
-
-
-
integer function qmckl_distance_rescaled_f(context, transa, transb, m, n, &
- A, LDA, B, LDB, C, LDC, rescale_factor_kappa) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context) , intent (in) :: context
- character , intent (in) :: transa, transb
- integer *8 , intent (in) :: m, n
- integer *8 , intent (in) :: lda
- real *8 , intent (in) :: A(lda,*)
- integer *8 , intent (in) :: ldb
- real *8 , intent (in) :: B(ldb,*)
- integer *8 , intent (in) :: ldc
- real *8 , intent (out) :: C(ldc,*)
- real *8 , intent (in) :: rescale_factor_kappa
-
- integer *8 :: i,j
- real *8 :: x, y, z, dist, rescale_factor_kappa_inv
- integer :: transab
-
- rescale_factor_kappa_inv = 1.0d0/rescale_factor_kappa;
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (m <= 0_8) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- if (n <= 0_8) then
- info = QMCKL_INVALID_ARG_5
- return
- endif
-
- if (transa == 'N' .or. transa == 'n' ) then
- transab = 0
- else if (transa == 'T' .or. transa == 't' ) then
- transab = 1
- else
- transab = -100
- endif
-
- if (transb == 'N' .or. transb == 'n' ) then
- continue
- else if (transb == 'T' .or. transb == 't' ) then
- transab = transab + 2
- else
- transab = -100
- endif
-
- ! check for LDA
- if (transab < 0) then
- info = QMCKL_INVALID_ARG_1
- return
- endif
-
- if (iand (transab,1) == 0 .and. LDA < 3) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- if (iand (transab,1) == 1 .and. LDA < m) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- if (iand (transab,2) == 0 .and. LDA < 3) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- if (iand (transab,2) == 2 .and. LDA < m) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- ! check for LDB
- if (iand (transab,1) == 0 .and. LDB < 3) then
- info = QMCKL_INVALID_ARG_9
- return
- endif
-
- if (iand (transab,1) == 1 .and. LDB < n) then
- info = QMCKL_INVALID_ARG_9
- return
- endif
-
- if (iand (transab,2) == 0 .and. LDB < 3) then
- info = QMCKL_INVALID_ARG_9
- return
- endif
-
- if (iand (transab,2) == 2 .and. LDB < n) then
- info = QMCKL_INVALID_ARG_9
- return
- endif
-
- ! check for LDC
- if (LDC < m) then
- info = QMCKL_INVALID_ARG_11
- return
- endif
-
-
- select case (transab)
-
- case (0)
-
- do j=1,n
- do i=1,m
- x = A(1,i) - B(1,j)
- y = A(2,i) - B(2,j)
- z = A(3,i) - B(3,j)
- dist = dsqrt(x*x + y*y + z*z)
- C(i,j) = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
- end do
- end do
-
- case (1)
-
- do j=1,n
- do i=1,m
- x = A(i,1) - B(1,j)
- y = A(i,2) - B(2,j)
- z = A(i,3) - B(3,j)
- dist = dsqrt(x*x + y*y + z*z)
- C(i,j) = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
- end do
- end do
-
- case (2)
-
- do j=1,n
- do i=1,m
- x = A(1,i) - B(j,1)
- y = A(2,i) - B(j,2)
- z = A(3,i) - B(j,3)
- dist = dsqrt(x*x + y*y + z*z)
- C(i,j) = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
- end do
- end do
-
- case (3)
-
- do j=1,n
- do i=1,m
- x = A(i,1) - B(j,1)
- y = A(i,2) - B(j,2)
- z = A(i,3) - B(j,3)
- dist = dsqrt(x*x + y*y + z*z)
- C(i,j) = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
- end do
- end do
-
- end select
-
-end function qmckl_distance_rescaled_f
-
-
-
-
-
-
-
3.1.4 Performance
-
-
-This function is more efficient when A and B are transposed.
-
-
-
-
-
-
-
4 Rescaled Distance Derivatives
-
-
-
-
4.1 qmckl_distance_rescaled_deriv_e
-
-
-qmckl_distance_rescaled_deriv_e computes the matrix of the gradient and laplacian of the
-rescaled distance with respect to the electron coordinates. The derivative is a rank 3 tensor.
-The first dimension has a dimension of 4 of which the first three coordinates
-contains the gradient vector and the last index is the laplacian.
-
-
-
-
-\[
- C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
- \]
-
-
-
-Here the gradient is defined as follows:
-
-
-
-\[
- \nabla (C_{ij}(\mathbf{r}_{ee})) = \left(\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta x},\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta y},\frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta z} \right)
- \]
-and the laplacian is defined as follows:
-
-
-
-\[
- \triangle (C_{ij}(r_{ee})) = \frac{\delta^2}{\delta x^2} + \frac{\delta^2}{\delta y^2} + \frac{\delta^2}{\delta z^2}
- \]
-
-
-
-Using the above three formulae, the expression for the gradient and laplacian is
-as follows:
-
-
-
-\[
- \frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta x} = \frac{|(x_i - x_j)|}{r_{ij}} (1 - \kappa R_{ij})
- \]
-
-
-
-\[
- \frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta y} = \frac{|(y_i - y_j)|}{r_{ij}} (1 - \kappa R_{ij})
- \]
-
-
-
-\[
- \frac{\delta C_{ij}(\mathbf{r}_{ee})}{\delta z} = \frac{|(z_i - z_j)|}{r_{ij}} (1 - \kappa R_{ij})
- \]
-
-
-
-\[
- \Delta(C_{ij}(r_{ee}) = \left[ \frac{2}{r_{ij}} - \kappa \right] (1-\kappa R_{ij})
- \]
-
-
-
-If the input array is normal ('N'), the xyz coordinates are in
-the leading dimension: [n][3] in C and (3,n) in Fortran.
-
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-transacharin
-Array A is 'N': Normal, 'T': Transposed
-
-
-
-transbcharin
-Array B is 'N': Normal, 'T': Transposed
-
-
-
-mint64_tin
-Number of points in the first set
-
-
-
-nint64_tin
-Number of points in the second set
-
-
-
-Adouble[][lda]in
-Array containing the \(m \times 3\) matrix \(A\)
-
-
-
-ldaint64_tin
-Leading dimension of array A
-
-
-
-Bdouble[][ldb]in
-Array containing the \(n \times 3\) matrix \(B\)
-
-
-
-ldbint64_tin
-Leading dimension of array B
-
-
-
-Cdouble[4][n][ldc]out
-Array containing the \(4 \times m \times n\) matrix \(C\)
-
-
-
-ldcint64_tin
-Leading dimension of array C
-
-
-
-rescale_factor_kappadoublein
-Factor for calculating rescaled distances derivatives
-
-
-
-
-
-Requirements:
-
-
-
-context is not QMCKL_NULL_CONTEXTm > 0n > 0lda >= 3 if transa == 'N'lda >= m if transa == 'T'ldb >= 3 if transb == 'N'ldb >= n if transb == 'T'ldc >= mA is allocated with at least \(3 \times m \times 8\) bytesB is allocated with at least \(3 \times n \times 8\) bytesC is allocated with at least \(4 \times m \times n \times 8\) bytes
-
-
-
qmckl_exit_code qmckl_distance_rescaled_deriv_e (
- const qmckl_context context ,
- const char transa ,
- const char transb ,
- const int64_t m ,
- const int64_t n ,
- const double * A ,
- const int64_t lda ,
- const double * B ,
- const int64_t ldb ,
- double * const C ,
- const int64_t ldc ,
- const double rescale_factor_kappa );
-
-
-
-
-
integer function qmckl_distance_rescaled_deriv_e_f(context, transa, transb, m, n, &
- A, LDA, B, LDB, C, LDC, rescale_factor_kappa) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context) , intent (in) :: context
- character , intent (in) :: transa, transb
- integer *8 , intent (in) :: m, n
- integer *8 , intent (in) :: lda
- real *8 , intent (in) :: A(lda,*)
- integer *8 , intent (in) :: ldb
- real *8 , intent (in) :: B(ldb,*)
- integer *8 , intent (in) :: ldc
- real *8 , intent (out) :: C(4,ldc,*)
- real *8 , intent (in) :: rescale_factor_kappa
-
- integer *8 :: i,j
- real *8 :: x, y, z, dist, dist_inv
- real *8 :: rescale_factor_kappa_inv, rij
- integer :: transab
-
- rescale_factor_kappa_inv = 1.0d0/rescale_factor_kappa;
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (m <= 0_8) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- if (n <= 0_8) then
- info = QMCKL_INVALID_ARG_5
- return
- endif
-
- if (transa == 'N' .or. transa == 'n' ) then
- transab = 0
- else if (transa == 'T' .or. transa == 't' ) then
- transab = 1
- else
- transab = -100
- endif
-
- if (transb == 'N' .or. transb == 'n' ) then
- continue
- else if (transb == 'T' .or. transb == 't' ) then
- transab = transab + 2
- else
- transab = -100
- endif
-
- ! check for LDA
- if (transab < 0) then
- info = QMCKL_INVALID_ARG_1
- return
- endif
-
- if (iand (transab,1) == 0 .and. LDA < 3) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- if (iand (transab,1) == 1 .and. LDA < m) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- if (iand (transab,2) == 0 .and. LDA < 3) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- if (iand (transab,2) == 2 .and. LDA < m) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- ! check for LDB
- if (iand (transab,1) == 0 .and. LDB < 3) then
- info = QMCKL_INVALID_ARG_9
- return
- endif
-
- if (iand (transab,1) == 1 .and. LDB < n) then
- info = QMCKL_INVALID_ARG_9
- return
- endif
-
- if (iand (transab,2) == 0 .and. LDB < 3) then
- info = QMCKL_INVALID_ARG_9
- return
- endif
-
- if (iand (transab,2) == 2 .and. LDB < n) then
- info = QMCKL_INVALID_ARG_9
- return
- endif
-
- ! check for LDC
- if (LDC < m) then
- info = QMCKL_INVALID_ARG_11
- return
- endif
-
-
- select case (transab)
-
- case (0)
-
- do j=1,n
- do i=1,m
- x = A(1,i) - B(1,j)
- y = A(2,i) - B(2,j)
- z = A(3,i) - B(3,j)
- dist = dsqrt(x*x + y*y + z*z)
- dist_inv = 1.0d0/dist
- rij = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
- C(1,i,j) = x * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
- C(2,i,j) = y * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
- C(3,i,j) = z * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
- C(4,i,j) = (2.0d0 * dist_inv - rescale_factor_kappa_inv) * ( 1.0d0 - rescale_factor_kappa_inv * rij)
- end do
- end do
-
- case (1)
-
- do j=1,n
- do i=1,m
- x = A(i,1) - B(1,j)
- y = A(i,2) - B(2,j)
- z = A(i,3) - B(3,j)
- dist = dsqrt(x*x + y*y + z*z)
- dist_inv = 1.0d0/dist
- rij = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
- C(1,i,j) = x * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
- C(2,i,j) = y * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
- C(3,i,j) = z * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
- C(4,i,j) = (2.0d0 * dist_inv - rescale_factor_kappa_inv) * ( 1.0d0 - rescale_factor_kappa_inv * rij)
- end do
- end do
-
- case (2)
-
- do j=1,n
- do i=1,m
- x = A(1,i) - B(j,1)
- y = A(2,i) - B(j,2)
- z = A(3,i) - B(j,3)
- dist = dsqrt(x*x + y*y + z*z)
- dist_inv = 1.0d0/dist
- rij = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
- C(1,i,j) = x * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
- C(2,i,j) = y * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
- C(3,i,j) = z * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
- C(4,i,j) = (2.0d0 * dist_inv - rescale_factor_kappa_inv) * ( 1.0d0 - rescale_factor_kappa_inv * rij)
- end do
- end do
-
- case (3)
-
- do j=1,n
- do i=1,m
- x = A(i,1) - B(j,1)
- y = A(i,2) - B(j,2)
- z = A(i,3) - B(j,3)
- dist = dsqrt(x*x + y*y + z*z)
- dist_inv = 1.0d0/dist
- rij = (1.0d0 - dexp(-rescale_factor_kappa * dist)) * rescale_factor_kappa_inv
- C(1,i,j) = x * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
- C(2,i,j) = y * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
- C(3,i,j) = z * dist_inv * ( 1.0d0 - rescale_factor_kappa_inv * rij)
- C(4,i,j) = (2.0d0 * dist_inv - rescale_factor_kappa_inv) * ( 1.0d0 - rescale_factor_kappa_inv * rij)
- end do
- end do
-
- end select
-
-end function qmckl_distance_rescaled_deriv_e_f
-
-
-
-
-This function is more efficient when A and B are transposed.
-
-
-
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
Electrons
-
-
Electrons
-
-
-
-
1 Context
-
-
-The following data stored in the context:
-
-
-
-
-
-
-
-
-
-Variable
-Type
-Description
-
-
-
-
-uninitializedint32_tKeeps bit set for uninitialized data
-
-
-
-numint64_tTotal number of electrons
-
-
-
-up_numint64_tNumber of up-spin electrons
-
-
-
-down_numint64_tNumber of down-spin electrons
-
-
-
-providedboolIf true, electron is valid
-
-
-
-walkerqmckl_pointCurrent set of walkers
-
-
-
-walker_oldqmckl_pointPrevious set of walkers
-
-
-
-
-
-Computed data:
-
-
-
-
-
-
-
-
-
-Variable
-Type
-Description
-
-
-
-
-ee_distancedouble[walker.num][num][num]Electron-electron distances
-
-
-
-ee_distance_dateuint64_tLast modification date of the electron-electron distances
-
-
-
-en_distancedouble[walker.num][nucl_num][num]Electron-nucleus distances
-
-
-
-en_distance_dateuint64_tLast modification date of the electron-electron distances
-
-
-
-ee_potentialdouble[walker.num]Electron-electron potential energy
-
-
-
-ee_potential_dateuint64_tLast modification date of the electron-electron potential
-
-
-
-en_potentialdouble[walker.num]Electron-nucleus potential energy
-
-
-
-en_potential_dateint64_tDate when the electron-nucleus potential energy was computed
-
-
-
-
-
-
-
1.1 Data structure
-
-
-
-typedef struct qmckl_walker_struct {
- int64_t num ;
- qmckl_point_struct point ;
-} qmckl_walker ;
-
-typedef struct qmckl_electron_struct {
- int64_t num ;
- int64_t up_num ;
- int64_t down_num ;
- qmckl_walker walker ;
- qmckl_walker walker_old ;
- uint64_t ee_distance_date ;
- uint64_t en_distance_date ;
- uint64_t ee_potential_date ;
- uint64_t en_potential_date ;
- double * ee_distance ;
- double * en_distance ;
- double * ee_potential ;
- double * en_potential ;
- int32_t uninitialized ;
- bool provided ;
-} qmckl_electron_struct ;
-
-
-
-
-
-The uninitialized integer contains one bit set to one for each
-initialization function which has not been called. It becomes equal
-to zero after all initialization functions have been called. The
-struct is then initialized and provided == true.
-Some values are initialized by default, and are not concerned by
-this mechanism.
-
-
-
-
qmckl_exit_code qmckl_init_electron (qmckl_context context );
-
-
-
-
-
qmckl_exit_code qmckl_init_electron (qmckl_context context ) {
-
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
- return false ;
- }
-
- qmckl_context_struct * const ctx = (qmckl_context_struct *) context;
- assert (ctx != NULL );
-
- ctx->electron.uninitialized = (1 << 1) - 1;
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
bool qmckl_electron_provided (const qmckl_context context );
-
-
-
-
-
-
-
1.2 Initialization functions
-
-
-To set the data relative to the electrons in the context, the
-following functions need to be called. When the data structure is
-initialized, the internal coord_new and coord_old arrays are
-both not allocated.
-
-
-
-
qmckl_exit_code qmckl_set_electron_num (qmckl_context context , const int64_t up_num , const int64_t down_num );
-qmckl_exit_code qmckl_set_electron_coord (qmckl_context context , const char transp , const int64_t walk_num , const double * coord , const int64_t size_max );
-
-
-
-
-To set the number of electrons, we give the number of up-spin and
-down-spin electrons to the context and we set the number of walkers.
-
-
-
-
interface
- integer (c_int32_t ) function qmckl_set_electron_num (context, alpha, beta) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
-
- integer (c_int64_t ) , intent (in) , value :: context
- integer (c_int64_t ) , intent (in) , value :: alpha
- integer (c_int64_t ) , intent (in) , value :: beta
- end function
-end interface
-
-
-
-
-
-The following function sets the electron coordinates of all the
-walkers. When this is done, the pointers to the old and new sets
-of coordinates are swapped, and the new coordinates are
-overwritten. This can be done only when the data relative to
-electrons have been set.
-
-
-
-size_max should be equal equal or geater than elec_num *
- walker.num * 3, to be symmetric with qmckl_get_electron_coord.
-
-
-
-Important: changing the electron coordinates increments the date
-in the context.
-
-
-
-
interface
- integer (c_int32_t ) function qmckl_set_electron_coord (context, transp, walk_num, coord, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
-
- integer (c_int64_t ) , intent (in) , value :: context
- character , intent (in) , value :: transp
- integer (c_int64_t ) , intent (in) , value :: walk_num
- double precision , intent (in) :: coord(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function
-end interface
-
-
-
-
-
-
-
1.3 Access functions
-
-
-Access functions return QMCKL_SUCCESS when the data has been
-successfully retrieved. It returnes QMCKL_INVALID_CONTEXT when
-the context is not a valid context, and QMCKL_NOT_PROVIDED when
-the data has not been provided. If the function returns
-successfully, the variable pointed by the pointer given in argument
-contains the requested data. Otherwise, this variable is untouched.
-
-
-
-
-
1.3.1 Number of electrons
-
-
-
1.3.2 Number of walkers
-
-
-A walker is a set of electron coordinates that are arguments of
-the wave function. walk_num is the number of walkers.
-
-
-
-
-
-
1.3.3 Electron coordinates
-
-
-Returns the current electron coordinates. The pointer is assumed
-to point on a memory block of size size_max ≥ 3 * elec_num * walker.num.
-The order of the indices is:
-
-
-
-
-
-
-
-
-
-
-Normal
-Transposed
-
-
-
-
-C
-[walker.num*elec_num][3][3][walker.num*elec_num]
-
-
-Fortran
-(3,walker.num*elec_num)(walker.num*elec_num, 3)
-
-
-
-
-
-As the walker attribute is equal to points, returning the
-current electron coordinates is equivalent to returning the
-current points.
-
-
-
-
-
-
-
1.4 Test
-
-
-
/* Reference input data */
-int64_t walk_num = chbrclf_walk_num;
-int64_t elec_num = chbrclf_elec_num;
-int64_t elec_up_num = chbrclf_elec_up_num;
-int64_t elec_dn_num = chbrclf_elec_dn_num;
-int64_t nucl_num = chbrclf_nucl_num;
-double * charge = chbrclf_charge;
-double * nucl_coord = &(chbrclf_nucl_coord[0][0]);
-
-double * elec_coord = &(chbrclf_elec_coord[0][0][0]);
-
-
-/* --- */
-
-qmckl_exit_code rc ;
-
-assert(!qmckl_electron_provided(context));
-
-int64_t n ;
-rc = qmckl_get_electron_num (context, &n);
-assert (rc == QMCKL_NOT_PROVIDED);
-
-rc = qmckl_get_electron_up_num (context, &n);
-assert (rc == QMCKL_NOT_PROVIDED);
-
-rc = qmckl_get_electron_down_num (context, &n);
-assert (rc == QMCKL_NOT_PROVIDED);
-
-
-rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
-qmckl_check (context, rc);
-assert (qmckl_electron_provided (context ));
-
-rc = qmckl_get_electron_up_num (context, &n);
-qmckl_check (context, rc);
-assert (n == elec_up_num);
-
-rc = qmckl_get_electron_down_num (context, &n);
-qmckl_check (context, rc);
-assert (n == elec_dn_num);
-
-rc = qmckl_get_electron_num (context, &n);
-qmckl_check (context, rc);
-assert (n == elec_num);
-
-
-int64_t w = 0;
-rc = qmckl_get_electron_walk_num (context, &w);
-qmckl_check (context, rc);
-assert (w == 0);
-
-
-assert (qmckl_electron_provided (context ));
-
-rc = qmckl_set_electron_coord (context, 'N' , walk_num, elec_coord, walk_num*elec_num*3);
-qmckl_check (context, rc);
-
-rc = qmckl_get_electron_walk_num (context, &w);
-qmckl_check (context, rc);
-assert (w == walk_num);
-
-double elec_coord2 [walk_num*3*elec_num];
-
-rc = qmckl_get_electron_coord (context, 'N' , elec_coord2, walk_num*3*elec_num);
-qmckl_check (context, rc);
-for (int64_t i =0 ; i<3*elec_num*walk_num ; ++i) {
- printf("%f %f\n" , elec_coord[i], elec_coord2[i]);
- assert( elec_coord[i] == elec_coord2[i] );
- }
-
-
-
-
-
-
-
-
-
2 Computation
-
-
-The computed data is stored in the context so that it can be reused
-by different kernels. To ensure that the data is valid, for each
-computed data the date of the context is stored when it is computed.
-To know if some data needs to be recomputed, we check if the date of
-the dependencies are more recent than the date of the data to
-compute. If it is the case, then the data is recomputed and the
-current date is stored.
-
-
-
-
-
2.1 Electron-electron distances
-
-
-
-
2.1.1 Get
-
-
-
qmckl_exit_code qmckl_get_electron_ee_distance (qmckl_context context , double * const distance );
-
-
-
-
-
-
-
2.1.2 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-coorddouble[3][walk_num][elec_num]in
-Electron coordinates
-
-
-
-ee_distancedouble[walk_num][elec_num][elec_num]out
-Electron-electron distances
-
-
-
-
-
-
integer function qmckl_compute_ee_distance_f (context, elec_num, walk_num, coord, ee_distance) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: elec_num
- integer *8 , intent (in) :: walk_num
- double precision , intent (in) :: coord(elec_num,walk_num,3)
- double precision , intent (out) :: ee_distance(elec_num,elec_num,walk_num)
-
- integer *8 :: k, i, j
- double precision :: x, y, z
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- do k=1,walk_num
- info = qmckl_distance(context, 'T' , 'T' , elec_num, elec_num, &
- coord(1,k,1), elec_num * walk_num, &
- coord(1,k,1), elec_num * walk_num, &
- ee_distance(1,1,k), elec_num)
- if (info /= QMCKL_SUCCESS) then
- exit
- endif
- end do
-
-end function qmckl_compute_ee_distance_f
-
-
-
-
-
-
-
2.1.3 Test
-
-
-
assert (qmckl_electron_provided (context ));
-
-
-double ee_distance [walk_num * elec_num * elec_num];
-rc = qmckl_get_electron_ee_distance(context, ee_distance);
-
-// (e1,e2,w)
-// (0,0,0) == 0.
-assert (ee_distance [0] == 0.);
-
-// (1,0,0) == (0,1,0)
-assert (ee_distance [1] == ee_distance[elec_num]);
-
-// value of (1,0,0)
-assert (fabs(ee_distance [1]-7.152322512964209) < 1.e-12);
-
-// (0,0,1) == 0.
-assert (ee_distance [elec_num*elec_num] == 0.);
-
-// (1,0,1) == (0,1,1)
-assert (ee_distance [elec_num*elec_num+1] == ee_distance[elec_num*elec_num+elec_num]);
-
-// value of (1,0,1)
-assert (fabs(ee_distance [elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);
-
-
-
-
-
-
-
-
-
2.2 Electron-electron potential
-
-
-ee_potential is given by
-
-
-
-\[
- \mathcal{V}_{ee} = \sum_{i=1}^{N_e}\sum_{j>i}^{N_e}\frac{1}{r_{ij}}
- \]
-
-
-
-where \(\mathcal{V}_{ee}\) is the ee potential and \[r_{ij}\] the ee
-distance.
-
-
-
-
-
2.2.1 Get
-
-
-
qmckl_exit_code qmckl_get_electron_ee_potential (qmckl_context context , double * const ee_potential );
-
-
-
-
-
-
-
2.2.2 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-ee_distancedouble[walk_num][elec_num][elec_num]in
-Electron-electron distances
-
-
-
-ee_potentialdouble[walk_num]out
-Electron-electron potential
-
-
-
-
-
-
integer function qmckl_compute_ee_potential_f(context, elec_num, walk_num, &
- ee_distance, ee_potential) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: elec_num
- integer *8 , intent (in) :: walk_num
- double precision , intent (in) :: ee_distance(elec_num,elec_num,walk_num)
- double precision , intent (out) :: ee_potential(walk_num)
-
- integer *8 :: nw, i, j
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- ee_potential = 0.0d0
- do nw=1,walk_num
- do j=2,elec_num
- do i=1,j-1
- if (dabs(ee_distance(i,j,nw)) > 1e-5) then
- ee_potential(nw) = ee_potential(nw) + 1.0d0/(ee_distance(i,j,nw))
- endif
- end do
- end do
- end do
-
-end function qmckl_compute_ee_potential_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_ee_potential (
- const qmckl_context context ,
- const int64_t elec_num ,
- const int64_t walk_num ,
- const double * ee_distance ,
- double * const ee_potential );
-
-
-
-
-
-
-
2.2.3 Test
-
-
-
double ee_potential [walk_num];
-
-rc = qmckl_get_electron_ee_potential(context, &(ee_potential[0]));
-qmckl_check (context, rc);
-
-
-
-
-
-
-
2.3 Electron-nucleus distances
-
-
-
-
2.3.1 Get
-
-
-
qmckl_exit_code qmckl_get_electron_en_distance (qmckl_context context , double * distance );
-
-
-
-
-
-
-
2.3.2 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-nucl_numint64_tin
-Number of nuclei
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-elec_coorddouble[3][walk_num][elec_num]in
-Electron coordinates
-
-
-
-nucl_coorddouble[3][elec_num]in
-Nuclear coordinates
-
-
-
-en_distancedouble[walk_num][nucl_num][elec_num]out
-Electron-nucleus distances
-
-
-
-
-
-
integer function qmckl_compute_en_distance_f (context, elec_num, nucl_num, walk_num, elec_coord, nucl_coord, en_distance) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: elec_num
- integer *8 , intent (in) :: nucl_num
- integer *8 , intent (in) :: walk_num
- double precision , intent (in) :: elec_coord(elec_num,walk_num,3)
- double precision , intent (in) :: nucl_coord(nucl_num,3)
- double precision , intent (out) :: en_distance(elec_num,nucl_num,walk_num)
-
- integer *8 :: k
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (nucl_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- do k=1,walk_num
- info = qmckl_distance(context, 'T' , 'T' , elec_num, nucl_num, &
- elec_coord(1,k,1), elec_num * walk_num, &
- nucl_coord, nucl_num, &
- en_distance(1,1,k), elec_num)
- if (info /= QMCKL_SUCCESS) then
- exit
- endif
- end do
-
-end function qmckl_compute_en_distance_f
-
-
-
-
-
-
-
2.3.3 Test
-
-
-
-assert(!qmckl_nucleus_provided(context));
-assert (qmckl_electron_provided (context ));
-
-rc = qmckl_set_nucleus_num (context, nucl_num);
-qmckl_check (context, rc);
-
-rc = qmckl_set_nucleus_charge (context, charge, nucl_num);
-qmckl_check (context, rc);
-
-rc = qmckl_set_nucleus_coord (context, 'T' , nucl_coord, 3*nucl_num);
-qmckl_check (context, rc);
-
-assert (qmckl_nucleus_provided (context ));
-
-double en_distance [walk_num][nucl_num][elec_num];
-
-rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
-qmckl_check (context, rc);
-
-// (e,n,w) in Fortran notation
-// (1,1,1)
-assert (fabs(en_distance [0][0][0] - 7.546738741619978) < 1.e-12);
-
-// (1,2,1)
-assert (fabs(en_distance [0][1][0] - 8.77102435246984) < 1.e-12);
-
-// (2,1,1)
-assert (fabs(en_distance [0][0][1] - 3.698922010513608) < 1.e-12);
-
-// (1,1,2)
-assert (fabs(en_distance [1][0][0] - 5.824059436060509) < 1.e-12);
-
-// (1,2,2)
-assert (fabs(en_distance [1][1][0] - 7.080482110317645) < 1.e-12);
-
-// (2,1,2)
-assert (fabs(en_distance [1][0][1] - 3.1804527583077356) < 1.e-12);
-
-
-
-
-
-
-
-
-
2.4 Electron-nucleus potential
-
-
-en_potential stores the en potential energy
-
-
-
-\[
- \mathcal{V}_{en} = -\sum_{i=1}^{N_e}\sum_{A=1}^{N_n}\frac{Z_A}{r_{iA}}
- \]
-
-
-
-where \(\mathcal{V}_{en}\) is the en potential, \[r_{iA}\] the en
-distance and \[Z_A\] is the nuclear charge.
-
-
-
-
-
2.4.1 Get
-
-
-
qmckl_exit_code qmckl_get_electron_en_potential (qmckl_context context , double * const en_potential );
-
-
-
-
-
-
-
2.4.2 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-nucl_numint64_tin
-Number of nuclei
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-chargedouble[nucl_num]in
-charge of nucleus
-
-
-
-en_distancedouble[walk_num][nucl_num][elec_num]in
-Electron-electron rescaled distances
-
-
-
-en_potentialdouble[walk_num]out
-Electron-electron potential
-
-
-
-
-
-
integer function qmckl_compute_en_potential_f(context, elec_num, nucl_num, walk_num, &
- charge, en_distance, en_potential) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: elec_num
- integer *8 , intent (in) :: nucl_num
- integer *8 , intent (in) :: walk_num
- double precision , intent (in) :: charge(nucl_num)
- double precision , intent (in) :: en_distance(elec_num,nucl_num,walk_num)
- double precision , intent (out) :: en_potential(walk_num)
-
- integer *8 :: nw, i, j
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- en_potential = 0.0d0
- do nw=1,walk_num
- do j=1,nucl_num
- do i=1,elec_num
- if (dabs(en_distance(i,j,nw)) > 1e-5) then
- en_potential(nw) = en_potential(nw) - charge(j)/(en_distance(i,j,nw))
- endif
- end do
- end do
- end do
-
-end function qmckl_compute_en_potential_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_en_potential (
- const qmckl_context context ,
- const int64_t elec_num ,
- const int64_t nucl_num ,
- const int64_t walk_num ,
- const double * charge ,
- const double * en_distance ,
- double * const en_potential );
-
-
-
-
-
-
-
2.4.3 Test
-
-
-
double en_potential [walk_num];
-
-rc = qmckl_get_electron_en_potential(context, &(en_potential[0]));
-qmckl_check (context, rc);
-
-
-
-
-
-
-
-
2.5 Generate initial coordinates
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
Error handling
-
-
Error handling
-
-
-
-
-
-
-
-The library should never make the calling programs abort, nor
-perform any input/output operations. This decision has to be taken
-by the developer of the code calling the library.
-
-
-
-All the functions return with an exit code, defined as
-
-
-
typedef int32_t qmckl_exit_code ;
-
-
-
-
-
-The exit code returns the completion status of the function to the
-calling program. When a function call completed successfully,
-QMCKL_SUCCESS is returned. If one of the functions of
-the library fails to complete the requested task, an appropriate
-error code is returned to the program.
-
-
-
-Here is the complete list of exit codes.
-
-
-
-
-
-
-
-
-
-Macro
-Code
-Description
-
-
-
-
-QMCKL_SUCCESS0
-'Success'
-
-
-
-QMCKL_INVALID_ARG_11
-'Invalid argument 1'
-
-
-
-QMCKL_INVALID_ARG_22
-'Invalid argument 2'
-
-
-
-QMCKL_INVALID_ARG_33
-'Invalid argument 3'
-
-
-
-QMCKL_INVALID_ARG_44
-'Invalid argument 4'
-
-
-
-QMCKL_INVALID_ARG_55
-'Invalid argument 5'
-
-
-
-QMCKL_INVALID_ARG_66
-'Invalid argument 6'
-
-
-
-QMCKL_INVALID_ARG_77
-'Invalid argument 7'
-
-
-
-QMCKL_INVALID_ARG_88
-'Invalid argument 8'
-
-
-
-QMCKL_INVALID_ARG_99
-'Invalid argument 9'
-
-
-
-QMCKL_INVALID_ARG_1010
-'Invalid argument 10'
-
-
-
-QMCKL_INVALID_ARG_1111
-'Invalid argument 11'
-
-
-
-QMCKL_INVALID_ARG_1212
-'Invalid argument 12'
-
-
-
-QMCKL_INVALID_ARG_1313
-'Invalid argument 13'
-
-
-
-QMCKL_INVALID_ARG_1414
-'Invalid argument 14'
-
-
-
-QMCKL_INVALID_ARG_1515
-'Invalid argument 15'
-
-
-
-QMCKL_INVALID_ARG_1616
-'Invalid argument 16'
-
-
-
-QMCKL_INVALID_ARG_1717
-'Invalid argument 17'
-
-
-
-QMCKL_INVALID_ARG_1818
-'Invalid argument 18'
-
-
-
-QMCKL_INVALID_ARG_1919
-'Invalid argument 19'
-
-
-
-QMCKL_INVALID_ARG_2020
-'Invalid argument 20'
-
-
-
-QMCKL_FAILURE101
-'Failure'
-
-
-
-QMCKL_ERRNO102
-strerror(errno)
-
-
-
-QMCKL_INVALID_CONTEXT103
-'Invalid context'
-
-
-
-QMCKL_ALLOCATION_FAILED104
-'Allocation failed'
-
-
-
-QMCKL_DEALLOCATION_FAILED105
-'De-allocation failed'
-
-
-
-QMCKL_NOT_PROVIDED106
-'Not provided'
-
-
-
-QMCKL_OUT_OF_BOUNDS107
-'Index out of bounds'
-
-
-
-QMCKL_ALREADY_SET108
-'Already set'
-
-
-
-QMCKL_INVALID_EXIT_CODE109
-'Invalid exit code'
-
-
-
-
-
-The qmckl_string_of_error converts an exit code into a string. The
-string is assumed to be large enough to contain the error message
-(typically 128 characters).
-
-
-
-
-
-
1 Decoding errors
-
-
-To decode the error messages, qmckl_string_of_error converts an
-error code into a string.
-
-
-
-
const char *
-qmckl_string_of_error (const qmckl_exit_code error );
-
-
-
-
-The text strings are extracted from the previous table.
-
-
-
-
-
2 Data structure in context
-
-
-The strings are declared internally with a maximum fixed size to avoid
-dynamic memory allocation.
-
-
-
-
#define QMCKL_MAX_FUN_LEN 256
-#define QMCKL_MAX_MSG_LEN 1024
-
-typedef struct qmckl_error_struct {
-
- qmckl_exit_code exit_code ;
- char function [QMCKL_MAX_FUN_LEN];
- char message [QMCKL_MAX_MSG_LEN];
-
-} qmckl_error_struct ;
-
-
-
-
-
-
-
3 Updating errors in the context
-
-
-The error is updated in the context using qmckl_set_error.
-When the error is set in the context, it is mandatory to specify
-from which function the error is triggered, and a message
-explaining the error. The exit code can't be QMCKL_SUCCESS.
-
-
-
-
qmckl_exit_code
-qmckl_set_error (qmckl_context context ,
- const qmckl_exit_code exit_code ,
- const char * function_name ,
- const char * message );
-
-
-
-
-
-
4 Get the error
-
-
-Upon error, the error type and message can be obtained from the
-context using qmckl_get_error. The message and function name
-is returned in the variables provided. Therefore, passing a
-function name and message is mandatory.
-
-
-
-
qmckl_exit_code
-qmckl_get_error (qmckl_context context ,
- qmckl_exit_code *exit_code ,
- char * function_name ,
- char * message );
-
-
-
-
-
-
5 Failing
-
-
-To make a function fail, the qmckl_failwith function should be
-called, such that information about the failure is stored in
-the context. The desired exit code is given as an argument, as
-well as the name of the function and an error message. If the
-message is NULL, then the default message obtained by
-qmckl_string_of_error is used. The return code of the function is
-the desired return code.
-Upon failure, a QMCKL_NULL_CONTEXT is returned.
-
-
-
-
qmckl_exit_code
-qmckl_failwith (qmckl_context context ,
- const qmckl_exit_code exit_code ,
- const char * function ,
- const char * message ) ;
-
-
-
-
-For example, this function can be used as
-
-
-
if (x < 0) {
- return qmckl_failwith(context,
- QMCKL_INVALID_ARG_2,
- "qmckl_function" ,
- "Expected x >= 0" );
- }
-
-
-
-
-
-
-
6 Last error
-
-
-Returns a string describing the last error, using qmckl_get_error.
-
-
-
-
qmckl_exit_code
-qmckl_last_error (qmckl_context context , char * buffer );
-
-
-
-
-
6.1 Fortran inteface
-
-
-
-
7 Helper functions for debugging
-
-
-The following function prints to stderr an error message is the return code is
-not QMCKL_SUCCESS.
-
-
-
-
qmckl_exit_code
-qmckl_check (qmckl_context context , qmckl_exit_code rc );
-
-
-
-
-It should be used as:
-
-
-
-
rc = qmckl_check(context,
- qmckl_...(context, ...)
- );
-assert (rc == QMCKL_SUCCESS);
-
-
-
-
-
-
7.1 Fortran inteface
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
Code examples
-
-
Code examples
-
-
-
-
1 Python
-
-
-
-
1.1 Check numerically that MOs are orthonormal
-
-
-In this example, we will compute numerically the overlap
-between the molecular orbitals:
-
-
-
-\[
- S_{ij} = \int \phi_i(\mathbf{r}) \phi_j(\mathbf{r})
- \text{d}\mathbf{r} \sim \sum_{k=1}^{N} \phi_i(\mathbf{r}_k)
- \phi_j(\mathbf{r}_k) \delta \mathbf{r}
- \]
-\[
- S_{ij} = \langle \phi_i | \phi_j \rangle
- \sim \sum_{k=1}^{N} \langle \phi_i | \mathbf{r}_k \rangle
- \langle \mathbf{r}_k | \phi_j \rangle
- \]
-
-
-
-
-
import numpy as np
-import qmckl
-
-
-
-
-First, we create a context for the QMCkl calculation, and load the
-wave function stored in h2o_5z.h5 inside it. It is a Hartree-Fock
-determinant for the water molecule in the cc-pV5Z basis set.
-
-
-
-
trexio_filename = "..//share/qmckl/test_data/h2o_5z.h5"
-
-context = qmckl.context_create()
-qmckl.trexio_read(context, trexio_filename)
-
-
-
-
-We now define the grid points \(\mathbf{r}_k\) as a regular grid around the
-molecule.
-
-
-
-We fetch the nuclear coordinates from the context,
-
-
-
-
nucl_num = qmckl.get_nucleus_num(context)
-
-nucl_charge = qmckl.get_nucleus_charge(context, nucl_num)
-
-nucl_coord = qmckl.get_nucleus_coord(context, 'N' , nucl_num*3)
-nucl_coord = np.reshape(nucl_coord, (3, nucl_num))
-
-for i in range (nucl_num):
- print ("%d %+f %+f %+f" %(int (nucl_charge[i]),
- nucl_coord[i,0],
- nucl_coord[i,1],
- nucl_coord[i,2]) )
-
-
-
-
-8 +0.000000 +0.000000 +0.000000
-1 -1.430429 +0.000000 -1.107157
-1 +1.430429 +0.000000 -1.107157
-
-
-
-and compute the coordinates of the grid points:
-
-
-
-
nx = ( 120, 120, 120 )
-shift = np.array([5.,5.,5.])
-point_num = nx[0] * nx[1] * nx[2]
-
-rmin = np.array( list ([ np.min (nucl_coord[:,a]) for a in range (3) ]) )
-rmax = np.array( list ([ np.max (nucl_coord[:,a]) for a in range (3) ]) )
-
-
-linspace = [ None for i in range (3) ]
-step = [ None for i in range (3) ]
-for a in range (3):
- linspace[a], step [a] = np.linspace(rmin[a]-shift[a],
- rmax[a]+shift[a],
- num=nx[a],
- retstep=True )
-
-dr = step[0] * step[1] * step[2]
-
-
-
-
-Now the grid is ready, we can create the list of grid points
-\(\mathbf{r}_k\) on which the MOs \(\phi_i\) will be evaluated, and
-transfer them to the QMCkl context:
-
-
-
-
point = []
-for x in linspace[0]:
- for y in linspace[1]:
- for z in linspace[2]:
- point += [ [x, y, z] ]
-
-point = np.array(point)
-point_num = len (point)
-qmckl.set_point(context, 'N' , point_num, np.reshape(point, (point_num*3)))
-
-
-
-
-Then, we evaluate all the MOs at the grid points (and time the execution),
-and thus obtain the matrix \(M_{ki} = \langle \mathbf{r}_k | \phi_i \rangle =
- \phi_i(\mathbf{r}_k)\).
-
-
-
-
import time
-
-mo_num = qmckl.get_mo_basis_mo_num(context)
-
-before = time.time()
-mo_value = qmckl.get_mo_basis_mo_value(context, point_num*mo_num)
-after = time.time()
-
-mo_value = np.reshape( mo_value, (point_num, mo_num) )
-
-print ("Number of MOs: " , mo_num)
-print ("Number of grid points: " , point_num)
-print ("Execution time : " , (after - before), "seconds" )
-
-
-
-
-
-Number of MOs: 201
-Number of grid points: 1728000
-Execution time : 3.511528968811035 seconds
-
-
-
-and finally we compute the overlap between all the MOs as
-\(M^\dagger M\).
-
-
-
-
overlap = mo_value.T @ mo_value * dr
-print (overlap)
-
-
-
-
-[[ 9.88693941e-01 2.34719693e-03 -1.50518232e-08 ... 3.12084178e-09
- -5.81064929e-10 3.70130091e-02]
- [ 2.34719693e-03 9.99509628e-01 3.18930040e-09 ... -2.46888958e-10
- -1.06064273e-09 -7.65567973e-03]
- [-1.50518232e-08 3.18930040e-09 9.99995073e-01 ... -5.84882580e-06
- -1.21598117e-06 4.59036468e-08]
- ...
- [ 3.12084178e-09 -2.46888958e-10 -5.84882580e-06 ... 1.00019107e+00
- -2.03342837e-04 -1.36954855e-08]
- [-5.81064929e-10 -1.06064273e-09 -1.21598117e-06 ... -2.03342837e-04
- 9.99262427e-01 1.18264754e-09]
- [ 3.70130091e-02 -7.65567973e-03 4.59036468e-08 ... -1.36954855e-08
- 1.18264754e-09 8.97215950e-01]]
-
-
-
-
-
-
-
2 Fortran
-
-
-
-
2.1 Checking errors
-
-
-All QMCkl functions return an error code. A convenient way to handle
-errors is to write an error-checking function that displays the
-error in text format and exits the program.
-
-
-
-
subroutine qmckl_check_error (rc, message)
- use qmckl
- implicit none
- integer (qmckl_exit_code), intent (in) :: rc
- character (len=*) , intent (in) :: message
- character (len=128) :: str_buffer
- if (rc /= QMCKL_SUCCESS) then
- print *, message
- call qmckl_string_of_error (rc, str_buffer)
- print *, str_buffer
- call exit (rc)
- end if
-end subroutine qmckl_check_error
-
-
-
-
-
-
-
2.2 Computing an atomic orbital on a grid
-
-
-The following program, in Fortran, computes the values of an atomic
-orbital on a regular 3-dimensional grid. The 1003 grid points are
-automatically defined, such that the molecule fits in a box with 5
-atomic units in the borders.
-
-
-
-This program uses the qmckl_check_error function defined above.
-
-
-
-To use this program, run
-
-
-
-
$ ao_grid <trexio_file> <AO_id> <point_num>
-
-
-
-
-
-
subroutine qmckl_check_error (rc, message)
- use qmckl
- implicit none
- integer (qmckl_exit_code), intent (in) :: rc
- character (len=*) , intent (in) :: message
- character (len=128) :: str_buffer
- if (rc /= QMCKL_SUCCESS) then
- print *, message
- call qmckl_string_of_error (rc, str_buffer)
- print *, str_buffer
- call exit (rc)
- end if
-end subroutine qmckl_check_error
-
-program ao_grid
- use qmckl
- implicit none
-
- integer (qmckl_context) :: qmckl_ctx ! QMCkl context
- integer (qmckl_exit_code) :: rc ! Exit code of QMCkl functions
-
- character (len=128) :: trexio_filename
- character (len=128) :: str_buffer
- integer :: ao_id
- integer :: point_num_x
-
- integer (c_int64_t ) :: nucl_num
- double precision , allocatable :: nucl_coord(:,:)
-
- integer (c_int64_t ) :: point_num
- integer (c_int64_t ) :: ao_num
- integer (c_int64_t ) :: ipoint, i, j, k
- double precision :: x, y, z, dr(3)
- double precision :: rmin(3), rmax(3)
- double precision , allocatable :: points(:,:)
- double precision , allocatable :: ao_vgl(:,:,:)
-
-
-
-
-Start by fetching the command-line arguments:
-
-
-
-
if (iargc() /= 3) then
- print *, 'Syntax: ao_grid <trexio_file> <AO_id> <point_num>'
- call exit (-1)
-end if
-call getarg (1, trexio_filename)
-call getarg (2, str_buffer)
-read (str_buffer, *) ao_id
-call getarg (3, str_buffer)
-read (str_buffer, *) point_num_x
-
-if (point_num_x < 0 .or. point_num_x > 300) then
- print *, 'Error: 0 < point_num < 300'
- call exit (-1)
-end if
-
-
-
-
-Create the QMCkl context and initialize it with the wave function
-present in the TREXIO file:
-
-
-
-
qmckl_ctx = qmckl_context_create()
-rc = qmckl_trexio_read(qmckl_ctx, trexio_filename, 1_8*len (trim (trexio_filename)))
-call qmckl_check_error (rc, 'Read TREXIO' )
-
-
-
-
-We need to check that ao_id is in the range, so we get the total
-number of AOs from QMCkl:
-
-
-
-
rc = qmckl_get_ao_basis_ao_num(qmckl_ctx, ao_num)
-call qmckl_check_error (rc, 'Getting ao_num' )
-
-if (ao_id < 0 .or. ao_id > ao_num) then
- print *, 'Error: 0 < ao_id < ' , ao_num
- call exit (-1)
-end if
-
-
-
-
-Now we will compute the limits of the box in which the molecule fits.
-For that, we first need to ask QMCkl the coordinates of nuclei.
-
-
-
-
rc = qmckl_get_nucleus_num(qmckl_ctx, nucl_num)
-call qmckl_check_error (rc, 'Get nucleus num' )
-
-allocate ( nucl_coord(3, nucl_num) )
-rc = qmckl_get_nucleus_coord(qmckl_ctx, 'N' , nucl_coord, 3_8*nucl_num)
-call qmckl_check_error (rc, 'Get nucleus coord' )
-
-
-
-
-We now compute the coordinates of opposite points of the box, and
-the distance between points along the 3 directions:
-
-
-
-
rmin(1) = minval ( nucl_coord(1,:) ) - 5.d0
-rmin(2) = minval ( nucl_coord(2,:) ) - 5.d0
-rmin(3) = minval ( nucl_coord(3,:) ) - 5.d0
-
-rmax(1) = maxval ( nucl_coord(1,:) ) + 5.d0
-rmax(2) = maxval ( nucl_coord(2,:) ) + 5.d0
-rmax(3) = maxval ( nucl_coord(3,:) ) + 5.d0
-
-dr(1:3) = (rmax(1:3) - rmin(1:3)) / dble (point_num_x-1)
-
-
-
-
-We now produce the list of point coordinates where the AO will be
-evaluated:
-
-
-
-
point_num = point_num_x**3
-allocate ( points(point_num, 3) )
-ipoint=0
-z = rmin(3)
-do k=1,point_num_x
- y = rmin(2)
- do j=1,point_num_x
- x = rmin(1)
- do i=1,point_num_x
- ipoint = ipoint+1
- points(ipoint,1) = x
- points(ipoint,2) = y
- points(ipoint,3) = z
- x = x + dr(1)
- end do
- y = y + dr(2)
- end do
- z = z + dr(3)
-end do
-
-
-
-
-We give the points to QMCkl:
-
-
-
-
rc = qmckl_set_point(qmckl_ctx, 'T' , point_num, points, size (points)*1_8 )
-call qmckl_check_error (rc, 'Setting points' )
-
-
-
-
-We allocate the space required to retrieve the values, gradients and
-Laplacian of all AOs, and ask to retrieve the values of the
-AOs computed at the point positions.
-
-
-
-
allocate ( ao_vgl(ao_num, 5, point_num) )
-rc = qmckl_get_ao_basis_ao_vgl(qmckl_ctx, ao_vgl, ao_num*5_8*point_num)
-call qmckl_check_error (rc, 'Setting points' )
-
-
-
-
-We finally print the value and Laplacian of the AO:
-
-
-
-
do ipoint=1, point_num
- print '(3(F10.6,X),2(E20.10,X))' , points(ipoint, 1:3), ao_vgl(ao_id,1,ipoint), ao_vgl(ao_id,5,ipoint)
-end do
-
-
-
-
-
deallocate ( nucl_coord, points, ao_vgl )
-end program ao_grid
-
-
-
-
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
Jastrow Factor
-
-
Jastrow Factor
-
-
-
-
1 Introduction
-
-
-The Jastrow factor depends on the electronic (\(\mathbf{r}\)) and
-nuclear (\(\mathbf{R}\)) coordinates. Its defined as \(\exp(J(\mathbf{r},\mathbf{R}))\), where
-
-
-
-\[
- J(\mathbf{r},\mathbf{R}) = J_{\text{eN}}(\mathbf{r},\mathbf{R}) + J_{\text{ee}}(\mathbf{r}) + J_{\text{eeN}}(\mathbf{r},\mathbf{R})
- \]
-
-
-
-In the following, we use the notations \(r_{ij} = |\mathbf{r}_i - \mathbf{r}_j|\) and
-\(R_{i\alpha} = |\mathbf{r}_i - \mathbf{R}_\alpha|\).
-
-
-
-\(J_{\text{eN}}\) contains electron-nucleus terms:
-
-
-
-\[
- J_{\text{eN}}(\mathbf{r},\mathbf{R}) = \sum_{i=1}^{N_\text{elec}} \sum_{\alpha=1}^{N_\text{nucl}}
- \frac{a_{1,\alpha}\, g_\alpha(R_{i\alpha})}{1+a_{2,\alpha}\, g_\alpha(R_{i\alpha})} +
- \sum_{p=2}^{N_\text{ord}^a} a_{p+1,\alpha}\, [g_\alpha(R_{i\alpha})]^p - J_{eN}^\infty
- \]
-
-
-
-\(J_{\text{ee}}\) contains electron-electron terms:
-\[
- J_{\text{ee}}(\mathbf{r}) =
- \sum_{i=1}^{N_\text{elec}} \sum_{j=1}^{i-1}
- \frac{b_1\, f(r_{ij})}{1+b_2\, f(r_{ij})} +
- \sum_{p=2}^{N_\text{ord}^b} a_{p+1}\, [f(r_{ij})]^p - J_{ee}^\infty
- \]
-
-
-
-and \(J_{\text{eeN}}\) contains electron-electron-Nucleus terms:
-
-
-
-\[
- J_{\text{eeN}}(\mathbf{r},\mathbf{R}) =
- \sum_{\alpha=1}^{N_{\text{nucl}}}
- \sum_{i=1}^{N_{\text{elec}}}
- \sum_{j=1}^{i-1}
- \sum_{p=2}^{N_{\text{ord}}}
- \sum_{k=0}^{p-1}
- \sum_{l=0}^{p-k-2\delta_{k,0}}
- c_{lkp\alpha} \left[ f({r}_{ij}) \right]^k
- \left[ \left[ g_\alpha({R}_{i\alpha}) \right]^l + \left[ g_\alpha({R}_{j\alpha}) \right]^l \right]
- \left[ g_\alpha({R}_{i\,\alpha}) \, g_\alpha({R}_{j\alpha}) \right]^{(p-k-l)/2}
- \]
-
-
-
-\(c_{lkp\alpha}\) are non-zero only when \(p-k-l\) is even.
-
-
-
-\(f\) and \(g\) are scaling function defined as
-
-
-
-\[
- f(r) = \frac{1-e^{-\kappa\, r}}{\kappa} \text{ and }
- g_\alpha(r) = e^{-\kappa_\alpha\, r}.
- \]
-
-
-
-The terms \(J_{\text{ee}}^\infty\) and \(J_{\text{eN}}^\infty\) are shifts to ensure that
-\(J_{\text{ee}}\) and \(J_{\text{eN}}\) have an asymptotic value of zero.
-
-
-
-
-
-
2 Context
-
-
-The following data stored in the context:
-
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-uninitializedint32_tin
-Keeps bits set for uninitialized data
-
-
-
-rescale_factor_eedoublein
-The distance scaling factor
-
-
-
-rescale_factor_endouble[nucl_num]in
-The distance scaling factor
-
-
-
-aord_numint64_tin
-The number of a coeffecients
-
-
-
-bord_numint64_tin
-The number of b coeffecients
-
-
-
-cord_numint64_tin
-The number of c coeffecients
-
-
-
-type_nucl_numint64_tin
-Number of Nucleii types
-
-
-
-type_nucl_vectorint64_t[nucl_num]in
-IDs of types of Nuclei
-
-
-
-aord_vectordouble[aord_num + 1][type_nucl_num]in
-Order of a polynomial coefficients
-
-
-
-bord_vectordouble[bord_num + 1]in
-Order of b polynomial coefficients
-
-
-
-cord_vectordouble[cord_num][type_nucl_num]in
-Order of c polynomial coefficients
-
-
-
-factor_eedouble[walker.num]out
-Jastrow factor: electron-electron part
-
-
-
-factor_ee_dateuint64_tout
-Jastrow factor: electron-electron part
-
-
-
-factor_endouble[walker.num]out
-Jastrow factor: electron-nucleus part
-
-
-
-factor_en_dateuint64_tout
-Jastrow factor: electron-nucleus part
-
-
-
-factor_eendouble[walker.num]out
-Jastrow factor: electron-electron-nucleus part
-
-
-
-factor_een_dateuint64_tout
-Jastrow factor: electron-electron-nucleus part
-
-
-
-factor_ee_deriv_edouble[4][nelec][walker.num]out
-Derivative of the Jastrow factor: electron-electron-nucleus part
-
-
-
-factor_ee_deriv_e_dateuint64_tout
-Keep track of the date for the derivative
-
-
-
-factor_en_deriv_edouble[4][nelec][walker.num]out
-Derivative of the Jastrow factor: electron-electron-nucleus part
-
-
-
-factor_en_deriv_e_dateuint64_tout
-Keep track of the date for the en derivative
-
-
-
-factor_een_deriv_edouble[4][nelec][walker.num]out
-Derivative of the Jastrow factor: electron-electron-nucleus part
-
-
-
-factor_een_deriv_e_dateuint64_tout
-Keep track of the date for the een derivative
-
-
-
-
-
-computed data:
-
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-
-
-
-
-dim_cord_vectint64_tNumber of unique C coefficients
-
-
-
-dim_cord_vect_dateuint64_tNumber of unique C coefficients
-
-
-
-asymp_jasbdouble[2]Asymptotic component
-
-
-
-asymp_jasb_dateuint64_tAsymptotic component
-
-
-
-cord_vect_fulldouble[dim_cord_vect][nucl_num]vector of non-zero coefficients
-
-
-
-cord_vect_full_dateuint64_tKeep track of changes here
-
-
-
-lkpm_combined_indexint64_t[4][dim_cord_vect]Transform l,k,p, and m into consecutive indices
-
-
-
-lkpm_combined_index_dateuint64_tTransform l,k,p, and m into consecutive indices
-
-
-
-tmp_cdouble[walker.num][cord_num][cord_num+1][nucl_num][elec_num]vector of non-zero coefficients
-
-
-
-dtmp_cdouble[walker.num][elec_num][4][nucl_num][cord_num+1][cord_num]vector of non-zero coefficients
-
-
-
-ee_distance_rescaleddouble[walker.num][num][num]Electron-electron rescaled distances
-
-
-
-ee_distance_rescaled_dateuint64_tLast modification date of the electron-electron distances
-
-
-
-ee_distance_rescaled_deriv_edouble[walker.num][4][num][num]Electron-electron rescaled distances derivatives
-
-
-
-ee_distance_rescaled_deriv_e_dateuint64_tLast modification date of the electron-electron distance derivatives
-
-
-
-en_distance_rescaleddouble[walker.num][nucl_num][num]Electron-nucleus distances
-
-
-
-en_distance_rescaled_dateuint64_tLast modification date of the electron-electron distances
-
-
-
-en_distance_rescaled_deriv_edouble[walker.num][4][nucl_num][num]Electron-electron rescaled distances derivatives
-
-
-
-en_distance_rescaled_deriv_e_dateuint64_tLast modification date of the electron-electron distance derivatives
-
-
-
-een_rescaled_ndouble[walker.num][cord_num+1][nucl_num][elec_num]The electron-electron rescaled distances raised to the powers defined by cord
-
-
-
-een_rescaled_n_dateuint64_tKeep track of the date of creation
-
-
-
-een_rescaled_e_deriv_edouble[walker.num][cord_num+1][elec_num][4][elec_num]The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons
-
-
-
-een_rescaled_e_deriv_e_dateuint64_tKeep track of the date of creation
-
-
-
-een_rescaled_n_deriv_edouble[walker.num][cord_num+1][nucl_num][4][elec_num]The electron-electron rescaled distances raised to the powers defined by cord derivatives wrt electrons
-
-
-
-een_rescaled_n_deriv_e_dateuint64_tKeep track of the date of creation
-
-
-
-
-
-
-
2.1 Data structure
-
-
-
typedef struct qmckl_jastrow_struct {
- int32_t uninitialized ;
- int64_t aord_num ;
- int64_t bord_num ;
- int64_t cord_num ;
- int64_t type_nucl_num ;
- uint64_t asymp_jasb_date ;
- uint64_t tmp_c_date ;
- uint64_t dtmp_c_date ;
- uint64_t factor_ee_date ;
- uint64_t factor_en_date ;
- uint64_t factor_een_date ;
- uint64_t factor_ee_deriv_e_date ;
- uint64_t factor_en_deriv_e_date ;
- uint64_t factor_een_deriv_e_date ;
- double rescale_factor_ee ;
- double * rescale_factor_en ;
- int64_t * type_nucl_vector ;
- double * aord_vector ;
- double * bord_vector ;
- double * cord_vector ;
- double * asymp_jasb ;
- double * factor_ee ;
- double * factor_en ;
- double * factor_een ;
- double * factor_ee_deriv_e ;
- double * factor_en_deriv_e ;
- double * factor_een_deriv_e ;
- int64_t dim_cord_vect ;
- uint64_t dim_cord_vect_date ;
- double * cord_vect_full ;
- uint64_t cord_vect_full_date ;
- int64_t * lkpm_combined_index ;
- uint64_t lkpm_combined_index_date ;
- double * tmp_c ;
- double * dtmp_c ;
- uint64_t ee_distance_rescaled_date ;
- uint64_t ee_distance_rescaled_deriv_e_date ;
- uint64_t en_distance_rescaled_date ;
- uint64_t en_distance_rescaled_deriv_e_date ;
- double * ee_distance_rescaled ;
- double * ee_distance_rescaled_deriv_e ;
- double * en_distance_rescaled ;
- double * en_distance_rescaled_deriv_e ;
- double * een_rescaled_e ;
- double * een_rescaled_n ;
- uint64_t een_rescaled_e_date ;
- uint64_t een_rescaled_n_date ;
- double * een_rescaled_e_deriv_e ;
- double * een_rescaled_n_deriv_e ;
- uint64_t een_rescaled_e_deriv_e_date ;
- uint64_t een_rescaled_n_deriv_e_date ;
- bool provided ;
- char * type ;
-
- #ifdef HAVE_HPC
- bool gpu_offload ;
- #endif
-} qmckl_jastrow_struct ;
-
-
-
-
-
-The uninitialized integer contains one bit set to one for each
-initialization function which has not been called. It becomes equal
-to zero after all initialization functions have been called. The
-struct is then initialized and provided == true.
-Some values are initialized by default, and are not concerned by
-this mechanism.
-
-
-
-
qmckl_exit_code qmckl_init_jastrow (qmckl_context context );
-
-
-
-
-
qmckl_exit_code qmckl_init_jastrow (qmckl_context context ) {
-
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
- return false ;
- }
-
- qmckl_context_struct * const ctx = (qmckl_context_struct *) context;
- assert (ctx != NULL );
-
- ctx->jastrow.uninitialized = (1 << 8) - 1;
-
- /* Default values */
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
-
2.2 Initialization functions
-
-
-To prepare for the Jastrow and its derivative, all the following functions need to be
-called.
-
-
-
-
qmckl_exit_code qmckl_set_jastrow_rescale_factor_ee (qmckl_context context , const double kappa_ee );
-qmckl_exit_code qmckl_set_jastrow_rescale_factor_en (qmckl_context context , const double * kappa_en , const int64_t size_max );
-qmckl_exit_code qmckl_set_jastrow_ord_num (qmckl_context context , const int64_t aord_num , const int64_t bord_num , const int64_t cord_num );
-qmckl_exit_code qmckl_set_jastrow_type_nucl_num (qmckl_context context , const int64_t type_nucl_num );
-qmckl_exit_code qmckl_set_jastrow_type_nucl_vector (qmckl_context context , const int64_t * type_nucl_vector , const int64_t nucl_num );
-qmckl_exit_code qmckl_set_jastrow_aord_vector (qmckl_context context , const double * aord_vector , const int64_t size_max );
-qmckl_exit_code qmckl_set_jastrow_bord_vector (qmckl_context context , const double * bord_vector , const int64_t size_max );
-qmckl_exit_code qmckl_set_jastrow_cord_vector (qmckl_context context , const double * cord_vector , const int64_t size_max );
-
-
-
-
-When the required information is completely entered, other data structures are
-computed to accelerate the calculations. The intermediates factors
-are precontracted using BLAS LEVEL 3 operations for an optimal flop count.
-
-
-
-
-
-
2.3 Access functions
-
-
-Along with these core functions, calculation of the jastrow factor
-requires the following additional information to be set:
-
-
-
-
-When all the data for the AOs have been provided, the following
-function returns true.
-
-
-
-
bool qmckl_jastrow_provided (const qmckl_context context );
-
-
-
-
-
-
-
2.4 Test
-
-
-
/* Reference input data */
-int64_t walk_num = n2_walk_num;
-int64_t elec_num = n2_elec_num;
-int64_t elec_up_num = n2_elec_up_num;
-int64_t elec_dn_num = n2_elec_dn_num;
-int64_t nucl_num = n2_nucl_num;
-double rescale_factor_ee = 1.0;
-double rescale_factor_en [2] = { 1.0, 1.0 };
-double * elec_coord = &(n2_elec_coord[0][0][0]);
-
-const double * nucl_charge = n2_charge;
-double * nucl_coord = &(n2_nucl_coord[0][0]);
-int64_t size_max ;
-
-/* Provide Electron data */
-
-qmckl_exit_code rc ;
-
-assert(!qmckl_electron_provided(context));
-
-rc = qmckl_check(context,
- qmckl_set_electron_num (context, elec_up_num, elec_dn_num)
- );
-assert (rc == QMCKL_SUCCESS);
-
-assert (qmckl_electron_provided (context ));
-
-rc = qmckl_check(context,
- qmckl_set_electron_coord (context, 'N' , walk_num, elec_coord, walk_num*3*elec_num)
- );
-assert (rc == QMCKL_SUCCESS);
-
-double elec_coord2 [walk_num*3*elec_num];
-
-rc = qmckl_check(context,
- qmckl_get_electron_coord (context, 'N' , elec_coord2, walk_num*3*elec_num)
- );
-assert (rc == QMCKL_SUCCESS);
-for (int64_t i =0 ; i<3*elec_num ; ++i) {
- assert( elec_coord[i] == elec_coord2[i] );
- }
-
-
-/* Provide Nucleus data */
-
-assert(!qmckl_nucleus_provided(context));
-
-rc = qmckl_check(context,
- qmckl_set_nucleus_num (context, nucl_num)
- );
-assert (rc == QMCKL_SUCCESS);
-assert(!qmckl_nucleus_provided(context));
-
-double nucl_coord2 [3*nucl_num];
-
-rc = qmckl_get_nucleus_coord (context, 'T' , nucl_coord2, 3*nucl_num);
-assert (rc == QMCKL_NOT_PROVIDED);
-
-rc = qmckl_check(context,
- qmckl_set_nucleus_coord (context, 'T' , &(nucl_coord[0]), 3*nucl_num)
- );
-assert (rc == QMCKL_SUCCESS);
-
-assert(!qmckl_nucleus_provided(context));
-
-rc = qmckl_check(context,
- qmckl_get_nucleus_coord (context, 'N' , nucl_coord2, nucl_num*3)
- );
-assert (rc == QMCKL_SUCCESS);
-for (int64_t k =0 ; k<3 ; ++k) {
- for (int64_t i =0 ; i<nucl_num ; ++i) {
- assert( nucl_coord[nucl_num*k+i] == nucl_coord2[3*i+k] );
- }
-}
-
-rc = qmckl_check(context,
- qmckl_get_nucleus_coord (context, 'T' , nucl_coord2, nucl_num*3)
- );
-assert (rc == QMCKL_SUCCESS);
-for (int64_t i =0 ; i<3*nucl_num ; ++i) {
- assert( nucl_coord[i] == nucl_coord2[i] );
-}
-
-double nucl_charge2 [nucl_num];
-
-rc = qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num);
-assert (rc == QMCKL_NOT_PROVIDED);
-
-rc = qmckl_check(context,
- qmckl_set_nucleus_charge(context, nucl_charge, nucl_num)
- );
-assert (rc == QMCKL_SUCCESS);
-
-rc = qmckl_check(context,
- qmckl_get_nucleus_charge(context, nucl_charge2, nucl_num)
- );
-assert (rc == QMCKL_SUCCESS);
-for (int64_t i =0 ; i<nucl_num ; ++i) {
- assert( nucl_charge[i] == nucl_charge2[i] );
- }
-assert (qmckl_nucleus_provided (context ));
-
-
-
-
-
-
-
-
-
3 Computation
-
-
-The computed data is stored in the context so that it can be reused
-by different kernels. To ensure that the data is valid, for each
-computed data the date of the context is stored when it is computed.
-To know if some data needs to be recomputed, we check if the date of
-the dependencies are more recent than the date of the data to
-compute. If it is the case, then the data is recomputed and the
-current date is stored.
-
-
-
-
-
3.1 Asymptotic component for \(J_{ee}\)
-
-
-Calculate the asymptotic component asymp_jasb to be substracted from the final
-electron-electron jastrow factor \(J_{\text{ee}}\). The asymptotic component is calculated
-via the bord_vector and the electron-electron rescale factor rescale_factor_ee.
-
-
-
-\[
- J_{\text{ee}}^{\infty} = \frac{b_1 \kappa^{-1}}{1 + b_2 \kappa^{-1}}
- \]
-
-
-
-
-
3.1.1 Get
-
-
-
qmckl_exit_code
-qmckl_get_jastrow_asymp_jasb (qmckl_context context ,
- double * const asymp_jasb ,
- const int64_t size_max );
-
-
-
-
-
-
-
3.1.2 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-bord_numint64_tin
-Order of the polynomial
-
-
-
-bord_vectordouble[bord_num+1]in
-Values of b
-
-
-
-rescale_factor_eedoublein
-Electron coordinates
-
-
-
-asymp_jasbdouble[2]out
-Asymptotic value
-
-
-
-
-
-
integer function qmckl_compute_asymp_jasb_f (context, bord_num, bord_vector, rescale_factor_ee, asymp_jasb) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: bord_num
- double precision , intent (in) :: bord_vector(bord_num + 1)
- double precision , intent (in) :: rescale_factor_ee
- double precision , intent (out) :: asymp_jasb(2)
-
- integer *8 :: i, p
- double precision :: kappa_inv, x, asym_one
- kappa_inv = 1.0d0 / rescale_factor_ee
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (bord_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- asym_one = bord_vector(1) * kappa_inv / (1.0d0 + bord_vector(2) * kappa_inv)
- asymp_jasb(:) = (/asym_one, 0.5d0 * asym_one/)
-
- do i = 1, 2
- x = kappa_inv
- do p = 2, bord_num
- x = x * kappa_inv
- asymp_jasb(i) = asymp_jasb(i) + bord_vector(p + 1) * x
- end do
- end do
-
-end function qmckl_compute_asymp_jasb_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_asymp_jasb (
- const qmckl_context context ,
- const int64_t bord_num ,
- const double * bord_vector ,
- const double rescale_factor_ee ,
- double * const asymp_jasb ) {
-
- if (context == QMCKL_NULL_CONTEXT){
- return QMCKL_INVALID_CONTEXT;
- }
-
- if (bord_num <= 0) {
- return QMCKL_INVALID_ARG_2;
- }
-
- const double kappa_inv = 1.0 / rescale_factor_ee;
- const double asym_one = bord_vector[0] * kappa_inv / (1.0 + bord_vector[1] * kappa_inv);
- asymp_jasb[0] = asym_one;
- asymp_jasb[1] = 0.5 * asym_one;
-
- for (int i = 0 ; i <= 1; ++i) {
- double x = kappa_inv;
- for (int p = 1; p < bord_num; ++p){
- x *= kappa_inv;
- asymp_jasb[i] = asymp_jasb[i] + bord_vector[p + 1] * x;
- }
- }
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
-
3.1.3 Test
-
-
-
assert (qmckl_electron_provided (context ));
-
-int64_t type_nucl_num = n2_type_nucl_num;
-int64_t * type_nucl_vector = &(n2_type_nucl_vector[0]);
-int64_t aord_num = n2_aord_num;
-int64_t bord_num = n2_bord_num;
-int64_t cord_num = n2_cord_num;
-double * aord_vector = &(n2_aord_vector[0][0]);
-double * bord_vector = &(n2_bord_vector[0]);
-double * cord_vector = &(n2_cord_vector[0][0]);
-int64_t dim_cord_vect =0;
-
-assert(!qmckl_jastrow_provided(context));
-
-/* Set the data */
-rc = qmckl_check(context,
- qmckl_set_jastrow_ord_num(context, aord_num, bord_num, cord_num)
- );
-assert (rc == QMCKL_SUCCESS);
-rc = qmckl_check(context,
- qmckl_set_jastrow_type_nucl_num(context, type_nucl_num)
- );
-assert (rc == QMCKL_SUCCESS);
-rc = qmckl_check(context,
- qmckl_set_jastrow_type_nucl_vector(context, type_nucl_vector, nucl_num)
- );
-assert (rc == QMCKL_SUCCESS);
-rc = qmckl_check(context,
- qmckl_set_jastrow_aord_vector(context, aord_vector,(aord_num+1)*type_nucl_num)
- );
-assert (rc == QMCKL_SUCCESS);
-rc = qmckl_check(context,
- qmckl_set_jastrow_bord_vector(context, bord_vector,(bord_num+1))
- );
-assert (rc == QMCKL_SUCCESS);
-rc = qmckl_check(context,
- qmckl_get_jastrow_dim_cord_vect(context, &dim_cord_vect)
- );
-assert (rc == QMCKL_SUCCESS);
-rc = qmckl_check(context,
- qmckl_set_jastrow_cord_vector(context, cord_vector,dim_cord_vect*type_nucl_num)
- );
-assert (rc == QMCKL_SUCCESS);
-
-double k_ee = 0.;
-double k_en [2] = { 0., 0. };
-rc = qmckl_check(context,
- qmckl_set_jastrow_rescale_factor_en(context, rescale_factor_en, nucl_num)
- );
-assert (rc == QMCKL_SUCCESS);
-
-rc = qmckl_check(context,
- qmckl_set_jastrow_rescale_factor_ee(context, rescale_factor_ee)
- );
-assert (rc == QMCKL_SUCCESS);
-
-rc = qmckl_check(context,
- qmckl_get_jastrow_rescale_factor_ee (context, &k_ee)
- );
-assert (rc == QMCKL_SUCCESS);
-assert (k_ee == rescale_factor_ee);
-
-rc = qmckl_check(context,
- qmckl_get_jastrow_rescale_factor_en (context, &(k_en[0]), nucl_num)
- );
-assert (rc == QMCKL_SUCCESS);
-for (int i =0 ; i<nucl_num ; ++i) {
- assert(k_en[i] == rescale_factor_en[i]);
- }
-
-/* Check if Jastrow is properly initialized */
-assert (qmckl_jastrow_provided (context ));
-
-double asymp_jasb [2];
-rc = qmckl_get_jastrow_asymp_jasb(context, asymp_jasb,2);
-
-// calculate asymp_jasb
-assert (fabs(asymp_jasb [0]-0.5323750557252571) < 1.e-12);
-assert (fabs(asymp_jasb [1]-0.31567342786262853) < 1.e-12);
-
-
-
-
-
-
-
-
-
3.2 Electron-electron component \(f_{ee}\)
-
-
-Calculate the electron-electron jastrow component factor_ee using the asymp_jasb
-componenet and the electron-electron rescaled distances ee_distance_rescaled.
-
-
-
-\[
-f_{ee} = \sum_{i,j
-
-
-
-
-
3.2.1 Get
-
-
-
qmckl_exit_code
-qmckl_get_jastrow_factor_ee (qmckl_context context ,
- double * const factor_ee ,
- const int64_t size_max );
-
-
-
-
-
-
-
3.2.2 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-up_numint64_tin
-Number of alpha electrons
-
-
-
-bord_numint64_tin
-Number of coefficients
-
-
-
-bord_vectordouble[bord_num+1]in
-List of coefficients
-
-
-
-ee_distance_rescaleddouble[walk_num][elec_num][elec_num]in
-Electron-electron distances
-
-
-
-asymp_jasbdouble[2]in
-Electron-electron distances
-
-
-
-factor_eedouble[walk_num]out
-Electron-electron distances
-
-
-
-
-
-
integer function qmckl_compute_factor_ee_f(context, walk_num, elec_num, up_num, bord_num, &
- bord_vector, ee_distance_rescaled, asymp_jasb, factor_ee) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: walk_num, elec_num, bord_num, up_num
- double precision , intent (in) :: bord_vector(bord_num + 1)
- double precision , intent (in) :: ee_distance_rescaled(elec_num, elec_num, walk_num)
- double precision , intent (in) :: asymp_jasb(2)
- double precision , intent (out) :: factor_ee(walk_num)
-
- integer *8 :: i, j, p, ipar, nw
- double precision :: x, power_ser, spin_fact
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (bord_num <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- factor_ee = 0.0d0
-
- do nw =1, walk_num
- do j = 1, elec_num
- do i = 1, j - 1
- x = ee_distance_rescaled(i,j,nw)
- power_ser = 0.0d0
- spin_fact = 1.0d0
- ipar = 1
-
- do p = 2, bord_num
- x = x * ee_distance_rescaled(i,j,nw)
- power_ser = power_ser + bord_vector(p + 1) * x
- end do
-
- if (j <= up_num .OR. i > up_num) then
- spin_fact = 0.5d0
- ipar = 2
- endif
-
- factor_ee(nw) = factor_ee(nw) + spin_fact * bord_vector(1) * &
- ee_distance_rescaled(i,j,nw) / &
- (1.0d0 + bord_vector(2) * &
- ee_distance_rescaled(i,j,nw)) &
- -asymp_jasb(ipar) + power_ser
-
- end do
- end do
- end do
-
-end function qmckl_compute_factor_ee_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_factor_ee (
- const qmckl_context context ,
- const int64_t walk_num ,
- const int64_t elec_num ,
- const int64_t up_num ,
- const int64_t bord_num ,
- const double * bord_vector ,
- const double * ee_distance_rescaled ,
- const double * asymp_jasb ,
- double * const factor_ee ) {
-
- int ipar ; // can we use a smaller integer?
- double x , x1 , spin_fact , power_ser ;
-
- if (context == QMCKL_NULL_CONTEXT) {
- return QMCKL_INVALID_CONTEXT;
- }
-
- if (walk_num <= 0) {
- return QMCKL_INVALID_ARG_2;
- }
-
- if (elec_num <= 0) {
- return QMCKL_INVALID_ARG_3;
- }
-
- if (bord_num <= 0) {
- return QMCKL_INVALID_ARG_4;
- }
-
- for (int nw = 0; nw < walk_num; ++nw) {
- factor_ee[nw] = 0.0; // put init array here.
- for (int i = 0; i < elec_num; ++i ) {
- for (int j = 0; j < i; ++j) {
- //x = ee_distance_rescaled[j * (walk_num * elec_num) + i * (walk_num) + nw];
- x = ee_distance_rescaled[j + i * elec_num + nw*(elec_num * elec_num)];
- x1 = x;
- power_ser = 0.0;
- spin_fact = 1.0;
- ipar = 0; // index of asymp_jasb
-
- for (int p = 1; p < bord_num; ++p) {
- x = x * x1;
- power_ser = power_ser + bord_vector[p + 1] * x;
- }
-
- if (i < up_num || j >= up_num) {
- spin_fact = 0.5;
- ipar = 1;
- }
-
- factor_ee[nw] = factor_ee[nw] + spin_fact * bord_vector[0] * \
- x1 / \
- (1.0 + bord_vector[1] * \
- x1) \
- -asymp_jasb[ipar] + power_ser;
-
- }
- }
- }
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
-
3.2.3 Test
-
-
-
/* Check if Jastrow is properly initialized */
-assert (qmckl_jastrow_provided (context ));
-
-double factor_ee [walk_num];
-rc = qmckl_check(context,
- qmckl_get_jastrow_factor_ee(context, factor_ee, walk_num)
- );
-
-// calculate factor_ee
-printf("%e\n%e\n\n" ,factor_ee[0],-4.282760865958113 );
-assert (fabs(factor_ee [0]+4.282760865958113) < 1.e-12);
-
-
-
-
-
-
-
-
-
3.3 Electron-electron component derivative \(f'_{ee}\)
-
-
-Calculate the derivative of the factor_ee using the ee_distance_rescaled and
-the electron-electron rescaled distances derivatives ee_distance_rescaled_deriv_e.
-There are four components, the gradient which has 3 components in the \(x, y, z\)
-directions and the laplacian as the last component.
-
-
-
-TODO: Add equation
-
-
-
-
-
-
3.3.1 Get
-
-
-
qmckl_exit_code
-qmckl_get_jastrow_factor_ee_deriv_e (qmckl_context context ,
- double * const factor_ee_deriv_e ,
- const int64_t size_max );
-
-
-
-
-
-
-
3.3.2 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-up_numint64_tin
-Number of alpha electrons
-
-
-
-bord_numint64_tin
-Number of coefficients
-
-
-
-bord_vectordouble[bord_num+1]in
-List of coefficients
-
-
-
-ee_distance_rescaleddouble[walk_num][elec_num][elec_num]in
-Electron-electron distances
-
-
-
-ee_distance_rescaled_deriv_edouble[walk_num][4][elec_num][elec_num]in
-Electron-electron distances
-
-
-
-factor_ee_deriv_edouble[walk_num][4][elec_num]out
-Electron-electron distances
-
-
-
-
-
-
integer function qmckl_compute_factor_ee_deriv_e_doc_f( &
- context, walk_num, elec_num, up_num, bord_num, &
- bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, &
- factor_ee_deriv_e) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: walk_num, elec_num, bord_num, up_num
- double precision , intent (in) :: bord_vector(bord_num + 1)
- double precision , intent (in) :: ee_distance_rescaled(elec_num, elec_num,walk_num)
- double precision , intent (in) :: ee_distance_rescaled_deriv_e(4,elec_num, elec_num,walk_num) !TODO
- double precision , intent (out) :: factor_ee_deriv_e(elec_num,4,walk_num)
-
- integer *8 :: i, j, p, nw, ii
- double precision :: x, spin_fact, y
- double precision :: den, invden, invden2, invden3, xinv
- double precision :: lap1, lap2, lap3, third
- double precision , dimension (3) :: pow_ser_g
- double precision , dimension (4) :: dx
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (bord_num <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- factor_ee_deriv_e = 0.0d0
- third = 1.0d0 / 3.0d0
-
- do nw =1, walk_num
- do j = 1, elec_num
- do i = 1, elec_num
- x = ee_distance_rescaled(i,j,nw)
- if (abs (x) < 1.0d-18) cycle
- pow_ser_g = 0.0d0
- spin_fact = 1.0d0
- den = 1.0d0 + bord_vector(2) * x
- invden = 1.0d0 / den
- invden2 = invden * invden
- invden3 = invden2 * invden
- xinv = 1.0d0 / (x + 1.0d-18)
-
- dx(1) = ee_distance_rescaled_deriv_e(1, i, j, nw)
- dx(2) = ee_distance_rescaled_deriv_e(2, i, j, nw)
- dx(3) = ee_distance_rescaled_deriv_e(3, i, j, nw)
- dx(4) = ee_distance_rescaled_deriv_e(4, i, j, nw)
-
- if ((i .LE. up_num .AND. j .LE. up_num ) .OR. &
- (i .GT. up_num .AND. j .GT. up_num)) then
- spin_fact = 0.5d0
- endif
-
- lap1 = 0.0d0
- lap2 = 0.0d0
- lap3 = 0.0d0
- do ii = 1, 3
- x = ee_distance_rescaled(i, j, nw)
- if (abs (x) < 1.0d-18) cycle
- do p = 2, bord_num
- y = p * bord_vector(p + 1) * x
- pow_ser_g(ii) = pow_ser_g(ii) + y * dx(ii)
- lap1 = lap1 + (p - 1) * y * xinv * dx(ii) * dx(ii)
- lap2 = lap2 + y
- x = x * ee_distance_rescaled(i, j, nw)
- end do
-
- lap3 = lap3 - 2.0d0 * bord_vector(2) * dx(ii) * dx(ii)
-
- factor_ee_deriv_e( j, ii, nw) = factor_ee_deriv_e( j, ii, nw) + spin_fact * bord_vector(1) * &
- dx(ii) * invden2 + pow_ser_g(ii)
- end do
-
- ii = 4
- lap2 = lap2 * dx(ii) * third
- lap3 = lap3 + den * dx(ii)
- lap3 = lap3 * (spin_fact * bord_vector(1) * invden3)
- factor_ee_deriv_e( j, ii, nw) = factor_ee_deriv_e( j, ii, nw) + lap1 + lap2 + lap3
-
- end do
- end do
- end do
-
-end function qmckl_compute_factor_ee_deriv_e_doc_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc (
- const qmckl_context context ,
- const int64_t walk_num ,
- const int64_t elec_num ,
- const int64_t up_num ,
- const int64_t bord_num ,
- const double * bord_vector ,
- const double * ee_distance_rescaled ,
- const double * ee_distance_rescaled_deriv_e ,
- double * const factor_ee_deriv_e ) {
-
- int64_t ii ;
- double pow_ser_g [3];
- double dx [4];
- double x , spin_fact , y ;
- double den , invden , invden2 , invden3 , xinv ;
- double lap1 , lap2 , lap3 , third ;
-
- if (context == QMCKL_NULL_CONTEXT) {
- return QMCKL_INVALID_CONTEXT;
- }
-
- if (walk_num <= 0) {
- return QMCKL_INVALID_ARG_2;
- }
-
- if (elec_num <= 0) {
- return QMCKL_INVALID_ARG_3;
- }
-
- if (bord_num <= 0) {
- return QMCKL_INVALID_ARG_4;
- }
-
-
- for (int nw = 0; nw < walk_num; ++nw) {
- for (int ii = 0; ii < 4; ++ii) {
- for (int j = 0; j < elec_num; ++j) {
- factor_ee_deriv_e[j + ii * elec_num + nw * elec_num * 4] = 0.0;
- }
- }
- }
-
- third = 1.0 / 3.0;
-
- for (int nw = 0; nw < walk_num; ++nw) {
- for (int i = 0; i < elec_num; ++i) {
- for (int j = 0; j < elec_num; ++j) {
- x = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num];
- if (fabs(x) < 1.0e-18) continue ;
- for (int ii = 0; ii < 3; ++ii){
- pow_ser_g[ii] = 0.0;
- }
- spin_fact = 1.0;
- den = 1.0 + bord_vector[1] * x;
- invden = 1.0 / den;
- invden2 = invden * invden;
- invden3 = invden2 * invden;
- xinv = 1.0 / (x + 1.0e-18);
-
- dx[0] = ee_distance_rescaled_deriv_e[0 \
- + j * 4 + i * 4 * elec_num \
- + nw * 4 * elec_num * elec_num];
- dx[1] = ee_distance_rescaled_deriv_e[1 \
- + j * 4 + i * 4 * elec_num \
- + nw * 4 * elec_num * elec_num];
- dx[2] = ee_distance_rescaled_deriv_e[2 \
- + j * 4 + i * 4 * elec_num \
- + nw * 4 * elec_num * elec_num];
- dx[3] = ee_distance_rescaled_deriv_e[3 \
- + j * 4 + i * 4 * elec_num \
- + nw * 4 * elec_num * elec_num];
-
- if ((i <= (up_num-1) && j <= (up_num-1) ) || (i > (up_num-1) && j > (up_num-1))) {
- spin_fact = 0.5;
- }
-
- lap1 = 0.0;
- lap2 = 0.0;
- lap3 = 0.0;
- for (int ii = 0; ii < 3; ++ii) {
- x = ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num];
- if (fabs(x) < 1.0e-18) continue ;
- for (int p = 2; p < bord_num+1; ++p) {
- y = p * bord_vector[(p-1) + 1] * x;
- pow_ser_g[ii] = pow_ser_g[ii] + y * dx[ii];
- lap1 = lap1 + (p - 1) * y * xinv * dx[ii] * dx[ii];
- lap2 = lap2 + y;
- x = x * ee_distance_rescaled[j + i * elec_num + nw * elec_num * elec_num];
- }
-
- lap3 = lap3 - 2.0 * bord_vector[1] * dx[ii] * dx[ii];
-
- factor_ee_deriv_e[i + ii * elec_num + nw * elec_num * 4 ] += \
- + spin_fact * bord_vector[0] * dx[ii] * invden2 \
- + pow_ser_g[ii] ;
- }
-
- ii = 3;
- lap2 = lap2 * dx[ii] * third;
- lap3 = lap3 + den * dx[ii];
- lap3 = lap3 * (spin_fact * bord_vector[0] * invden3);
- factor_ee_deriv_e[i + ii*elec_num + nw * elec_num * 4] += lap1 + lap2 + lap3;
-
- }
- }
- }
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
qmckl_exit_code qmckl_compute_factor_ee_deriv_e_hpc (
- const qmckl_context context ,
- const int64_t walk_num ,
- const int64_t elec_num ,
- const int64_t up_num ,
- const int64_t bord_num ,
- const double * bord_vector ,
- const double * ee_distance_rescaled ,
- const double * ee_distance_rescaled_deriv_e ,
- double * const factor_ee_deriv_e );
-
-
-
-
-
-
qmckl_exit_code qmckl_compute_factor_ee_deriv_e_doc (
- const qmckl_context context ,
- const int64_t walk_num ,
- const int64_t elec_num ,
- const int64_t up_num ,
- const int64_t bord_num ,
- const double * bord_vector ,
- const double * ee_distance_rescaled ,
- const double * ee_distance_rescaled_deriv_e ,
- double * const factor_ee_deriv_e );
-
-
-
-
-
-
qmckl_exit_code qmckl_compute_factor_ee_deriv_e (
- const qmckl_context context ,
- const int64_t walk_num ,
- const int64_t elec_num ,
- const int64_t up_num ,
- const int64_t bord_num ,
- const double * bord_vector ,
- const double * ee_distance_rescaled ,
- const double * ee_distance_rescaled_deriv_e ,
- double * const factor_ee_deriv_e ) {
-
- #ifdef HAVE_HPC
- return qmckl_compute_factor_ee_deriv_e_hpc(context, walk_num, elec_num, up_num, bord_num, bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, factor_ee_deriv_e );
- #else
- return qmckl_compute_factor_ee_deriv_e_doc(context, walk_num, elec_num, up_num, bord_num, bord_vector, ee_distance_rescaled, ee_distance_rescaled_deriv_e, factor_ee_deriv_e );
- #endif
-}
-
-
-
-
-
-
-
-
-
-
-
3.3.3 Test
-
-
-
/* Check if Jastrow is properly initialized */
-assert (qmckl_jastrow_provided (context ));
-
-// calculate factor_ee_deriv_e
-double factor_ee_deriv_e [walk_num][4][elec_num];
-rc = qmckl_get_jastrow_factor_ee_deriv_e(context, &(factor_ee_deriv_e[0][0][0]),walk_num*4*elec_num);
-
-// check factor_ee_deriv_e
-assert (fabs(factor_ee_deriv_e [0][0][0]-0.16364894652107934) < 1.e-12);
-assert (fabs(factor_ee_deriv_e [0][1][0]+0.6927548119830084 ) < 1.e-12);
-assert (fabs(factor_ee_deriv_e [0][2][0]-0.073267755223968 ) < 1.e-12);
-assert (fabs(factor_ee_deriv_e [0][3][0]-1.5111672803213185 ) < 1.e-12);
-
-
-
-
-
-
-
-
3.4 Electron-nucleus component \(f_{en}\)
-
-
-Calculate the electron-electron jastrow component factor_en using the aord_vector
-coeffecients and the electron-nucleus rescaled distances en_distance_rescaled.
-
-
-
-\[
-f_{en} = \sum_{i,j
-
-
-
-
-
3.4.1 Get
-
-
-
qmckl_exit_code
-qmckl_get_jastrow_factor_en (qmckl_context context ,
- double * const factor_en ,
- const int64_t size_max );
-
-
-
-
-
-
-
3.4.2 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-nucl_numint64_tin
-Number of nucleii
-
-
-
-type_nucl_numint64_tin
-Number of unique nuclei
-
-
-
-type_nucl_vectorint64_t[nucl_num]in
-IDs of unique nucleii
-
-
-
-aord_numint64_tin
-Number of coefficients
-
-
-
-aord_vectordouble[aord_num+1][type_nucl_num]in
-List of coefficients
-
-
-
-en_distance_rescaleddouble[walk_num][nucl_num][elec_num]in
-Electron-nucleus distances
-
-
-
-factor_endouble[walk_num]out
-Electron-nucleus jastrow
-
-
-
-
-
-
integer function qmckl_compute_factor_en_f( &
- context, walk_num, elec_num, nucl_num, type_nucl_num, &
- type_nucl_vector, aord_num, aord_vector, &
- en_distance_rescaled, factor_en) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num
- integer *8 , intent (in) :: type_nucl_vector(nucl_num)
- double precision , intent (in) :: aord_vector(aord_num + 1, type_nucl_num)
- double precision , intent (in) :: en_distance_rescaled(elec_num, nucl_num, walk_num)
- double precision , intent (out) :: factor_en(walk_num)
-
- integer *8 :: i, a, p, nw
- double precision :: x, power_ser
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (nucl_num <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- if (aord_num <= 0) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- factor_en = 0.0d0
-
- do nw =1, walk_num
- do a = 1, nucl_num
- do i = 1, elec_num
- x = en_distance_rescaled(i, a, nw)
- power_ser = 0.0d0
-
- do p = 2, aord_num
- x = x * en_distance_rescaled(i, a, nw)
- power_ser = power_ser + aord_vector(p + 1, type_nucl_vector(a)) * x
- end do
-
- factor_en(nw) = factor_en(nw) + aord_vector(1, type_nucl_vector(a)) * &
- en_distance_rescaled(i, a, nw) / &
- (1.0d0 + aord_vector(2, type_nucl_vector(a)) * &
- en_distance_rescaled(i, a, nw)) &
- + power_ser
-
- end do
- end do
- end do
-
-end function qmckl_compute_factor_en_f
-
-
-
-
-
-
qmckl_exit_code qmckl_compute_factor_en (
- const qmckl_context context ,
- const int64_t walk_num ,
- const int64_t elec_num ,
- const int64_t nucl_num ,
- const int64_t type_nucl_num ,
- const int64_t * type_nucl_vector ,
- const int64_t aord_num ,
- const double * aord_vector ,
- const double * en_distance_rescaled ,
- double * const factor_en ) {
-
- double x , x1 , power_ser ;
-
-
- if (context == QMCKL_NULL_CONTEXT) {
- return QMCKL_INVALID_CONTEXT;
- }
-
- if (walk_num <= 0) {
- return QMCKL_INVALID_ARG_2;
- }
-
- if (elec_num <= 0) {
- return QMCKL_INVALID_ARG_3;
- }
-
- if (nucl_num <= 0) {
- return QMCKL_INVALID_ARG_4;
- }
-
- if (type_nucl_num <= 0) {
- return QMCKL_INVALID_ARG_5;
- }
-
- if (type_nucl_vector == NULL ) {
- return QMCKL_INVALID_ARG_6;
- }
-
- if (aord_num <= 0) {
- return QMCKL_INVALID_ARG_7;
- }
-
- if (aord_vector == NULL ) {
- return QMCKL_INVALID_ARG_8;
- }
-
- if (en_distance_rescaled == NULL ) {
- return QMCKL_INVALID_ARG_9;
- }
-
- if (factor_en == NULL ) {
- return QMCKL_INVALID_ARG_10;
- }
-
-
- for (int nw = 0; nw < walk_num; ++nw ) {
- // init array
- factor_en[nw] = 0.0;
- for (int a = 0; a < nucl_num; ++a ) {
- for (int i = 0; i < elec_num; ++i ) {
- // x = ee_distance_rescaled[j * (walk_num * elec_num) + i * (walk_num) + nw];
- x = en_distance_rescaled[i + a * elec_num + nw * (elec_num * nucl_num)];
- x1 = x;
- power_ser = 0.0;
-
- for (int p = 2; p < aord_num+1; ++p) {
- x = x * x1;
- power_ser = power_ser + aord_vector[(p+1)-1 + (type_nucl_vector[a]-1) * aord_num] * x;
- }
-
- factor_en[nw] = factor_en[nw] + aord_vector[0 + (type_nucl_vector[a]-1)*aord_num] * x1 / \
- (1.0 + aord_vector[1 + (type_nucl_vector[a]-1) * aord_num] * x1) + \
- power_ser;
-
- }
- }
- }
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
-
3.4.3 Test
-
-
-
/* Check if Jastrow is properly initialized */
-assert (qmckl_jastrow_provided (context ));
-
-double factor_en [walk_num];
-rc = qmckl_get_jastrow_factor_en(context, factor_en,walk_num);
-
-// calculate factor_en
-assert (fabs(factor_en [0]+5.865822569188727) < 1.e-12);
-
-
-
-
-
-
-
-
-
3.5 Electron-nucleus component derivative \(f'_{en}\)
-
-
-Calculate the electron-electron jastrow component factor_en_deriv_e derivative
-with respect to the electron coordinates using the en_distance_rescaled and
-en_distance_rescaled_deriv_e which are already calculated previously.
-
-
-
-TODO: write equations.
-
-
-
-
-
3.5.1 Get
-
-
-
qmckl_exit_code
-qmckl_get_jastrow_factor_en_deriv_e (qmckl_context context ,
- double * const factor_en_deriv_e ,
- const int64_t size_max );
-
-
-
-
-
-
-
3.5.2 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-nucl_numint64_tin
-Number of nucleii
-
-
-
-type_nucl_numint64_tin
-Number of unique nuclei
-
-
-
-type_nucl_vectorint64_t[nucl_num]in
-IDs of unique nucleii
-
-
-
-aord_numint64_tin
-Number of coefficients
-
-
-
-aord_vectordouble[aord_num+1][type_nucl_num]in
-List of coefficients
-
-
-
-en_distance_rescaleddouble[walk_num][nucl_num][elec_num]in
-Electron-nucleus distances
-
-
-
-en_distance_rescaled_deriv_edouble[walk_num][4][nucl_num][elec_num]in
-Electron-nucleus distance derivatives
-
-
-
-factor_en_deriv_edouble[walk_num][4][elec_num]out
-Electron-nucleus jastrow
-
-
-
-
-
-
integer function qmckl_compute_factor_en_deriv_e_f( &
- context, walk_num, elec_num, nucl_num, type_nucl_num, &
- type_nucl_vector, aord_num, aord_vector, &
- en_distance_rescaled, en_distance_rescaled_deriv_e, factor_en_deriv_e) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: walk_num, elec_num, aord_num, nucl_num, type_nucl_num
- integer *8 , intent (in) :: type_nucl_vector(nucl_num)
- double precision , intent (in) :: aord_vector(aord_num + 1, type_nucl_num)
- double precision , intent (in) :: en_distance_rescaled(elec_num, nucl_num, walk_num)
- double precision , intent (in) :: en_distance_rescaled_deriv_e(4, elec_num, nucl_num, walk_num)
- double precision , intent (out) :: factor_en_deriv_e(elec_num,4,walk_num)
-
- integer *8 :: i, a, p, ipar, nw, ii
- double precision :: x, den, invden, invden2, invden3, xinv
- double precision :: y, lap1, lap2, lap3, third
- double precision , dimension (3) :: power_ser_g
- double precision , dimension (4) :: dx
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (nucl_num <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- if (aord_num <= 0) then
- info = QMCKL_INVALID_ARG_7
- return
- endif
-
- factor_en_deriv_e = 0.0d0
- third = 1.0d0 / 3.0d0
-
- do nw =1, walk_num
- do a = 1, nucl_num
- do i = 1, elec_num
- x = en_distance_rescaled(i,a,nw)
- if (abs (x) < 1.0d-18) continue
- power_ser_g = 0.0d0
- den = 1.0d0 + aord_vector(2, type_nucl_vector(a)) * x
- invden = 1.0d0 / den
- invden2 = invden * invden
- invden3 = invden2 * invden
- xinv = 1.0d0 / x
-
- do ii = 1, 4
- dx(ii) = en_distance_rescaled_deriv_e(ii,i,a,nw)
- end do
-
- lap1 = 0.0d0
- lap2 = 0.0d0
- lap3 = 0.0d0
- do ii = 1, 3
- x = en_distance_rescaled(i, a, nw)
- do p = 2, aord_num
- y = p * aord_vector(p + 1, type_nucl_vector(a)) * x
- power_ser_g(ii) = power_ser_g(ii) + y * dx(ii)
- lap1 = lap1 + (p - 1) * y * xinv * dx(ii) * dx(ii)
- lap2 = lap2 + y
- x = x * en_distance_rescaled(i, a, nw)
- end do
-
- lap3 = lap3 - 2.0d0 * aord_vector(2, type_nucl_vector(a)) * dx(ii) * dx(ii)
-
- factor_en_deriv_e(i, ii, nw) = factor_en_deriv_e(i, ii, nw) + aord_vector(1, type_nucl_vector(a)) &
- * dx(ii) * invden2 &
- + power_ser_g(ii)
-
- end do
-
- ii = 4
- lap2 = lap2 * dx(ii) * third
- lap3 = lap3 + den * dx(ii)
- lap3 = lap3 * aord_vector(1, type_nucl_vector(a)) * invden3
- factor_en_deriv_e(i, ii, nw) = factor_en_deriv_e(i, ii, nw) + lap1 + lap2 + lap3
-
- end do
- end do
- end do
-
-end function qmckl_compute_factor_en_deriv_e_f
-
-
-
-
-
-
-
3.5.3 Test
-
-
-
/* Check if Jastrow is properly initialized */
-assert (qmckl_jastrow_provided (context ));
-
-// calculate factor_en_deriv_e
-double factor_en_deriv_e [walk_num][4][elec_num];
-rc = qmckl_get_jastrow_factor_en_deriv_e(context, &(factor_en_deriv_e[0][0][0]),walk_num*4*elec_num);
-
-// check factor_en_deriv_e
-assert (fabs(factor_en_deriv_e [0][0][0]-0.11609919541763383) < 1.e-12);
-assert (fabs(factor_en_deriv_e [0][1][0]+0.23301394780804574) < 1.e-12);
-assert (fabs(factor_en_deriv_e [0][2][0]-0.17548337641865783) < 1.e-12);
-assert (fabs(factor_en_deriv_e [0][3][0]+0.9667363412285741 ) < 1.e-12);
-
-
-
-
-
-
-
-
-
3.6 Electron-electron rescaled distances
-
-
-ee_distance_rescaled stores the matrix of the rescaled distances between all
-pairs of electrons:
-
-
-
-\[
- C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
- \]
-
-
-
-where \(C_{ij}\) is the matrix of electron-electron distances.
-
-
-
-
-
3.6.1 Get
-
-
-
qmckl_exit_code qmckl_get_jastrow_ee_distance_rescaled (qmckl_context context , double * const distance_rescaled );
-
-
-
-
-
-
-
3.6.2 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-rescale_factor_eedoublein
-Factor to rescale ee distances
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-coorddouble[3][walk_num][elec_num]in
-Electron coordinates
-
-
-
-ee_distancedouble[walk_num][elec_num][elec_num]out
-Electron-electron rescaled distances
-
-
-
-
-
-
integer function qmckl_compute_ee_distance_rescaled_f(context, elec_num, rescale_factor_ee, walk_num, &
- coord, ee_distance_rescaled) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: elec_num
- double precision , intent (in) :: rescale_factor_ee
- integer *8 , intent (in) :: walk_num
- double precision , intent (in) :: coord(elec_num,walk_num,3)
- double precision , intent (out) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
-
- integer *8 :: k
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- do k=1,walk_num
- info = qmckl_distance_rescaled(context, 'T' , 'T' , elec_num, elec_num, &
- coord(1,k,1), elec_num * walk_num, &
- coord(1,k,1), elec_num * walk_num, &
- ee_distance_rescaled(1,1,k), elec_num, rescale_factor_ee)
- if (info /= QMCKL_SUCCESS) then
- exit
- endif
- end do
-
-end function qmckl_compute_ee_distance_rescaled_f
-
-
-
-
-
-
-
3.6.3 Test
-
-
-
assert (qmckl_electron_provided (context ));
-
-
-double ee_distance_rescaled [walk_num * elec_num * elec_num];
-rc = qmckl_get_jastrow_ee_distance_rescaled(context, ee_distance_rescaled);
-
-// (e1,e2,w)
-// (0,0,0) == 0.
-assert (ee_distance_rescaled [0] == 0.);
-
-// (1,0,0) == (0,1,0)
-assert (ee_distance_rescaled [1] == ee_distance_rescaled[elec_num]);
-
-// value of (1,0,0)
-assert (fabs(ee_distance_rescaled [1]-0.5502278003524018) < 1.e-12);
-
-// (0,0,1) == 0.
-assert (ee_distance_rescaled [5*elec_num + 5] == 0.);
-
-// (1,0,1) == (0,1,1)
-assert (ee_distance_rescaled [5*elec_num+6] == ee_distance_rescaled[6*elec_num+5]);
-
-// value of (1,0,1)
-assert (fabs(ee_distance_rescaled [5*elec_num+6]-0.3622098222364193) < 1.e-12);
-
-
-
-
-
-
-
-
-
3.7 Electron-electron rescaled distance gradients and Laplacian with respect to electron coords
-
-
-The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
-needs to be perturbed with respect to the electorn coordinates.
-This data is stored in the ee_distance_rescaled_deriv_e tensor. The
-The first three elements of this three index tensor [4][num][num] gives the
-derivatives in the x, y, and z directions \(dx, dy, dz\) and the last index
-gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
-
-
-
-
-
3.7.1 Get
-
-
-
qmckl_exit_code qmckl_get_jastrow_ee_distance_rescaled_deriv_e (qmckl_context context , double * const distance_rescaled_deriv_e );
-
-
-
-
-
-
-
3.7.2 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-rescale_factor_eedoublein
-Factor to rescale ee distances
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-coorddouble[3][walk_num][elec_num]in
-Electron coordinates
-
-
-
-ee_distance_deriv_edouble[walk_num][4][elec_num][elec_num]out
-Electron-electron rescaled distance derivatives
-
-
-
-
-
-
integer function qmckl_compute_ee_distance_rescaled_deriv_e_f(context, elec_num, rescale_factor_ee, walk_num, &
- coord, ee_distance_rescaled_deriv_e) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: elec_num
- double precision , intent (in) :: rescale_factor_ee
- integer *8 , intent (in) :: walk_num
- double precision , intent (in) :: coord(elec_num,walk_num,3)
- double precision , intent (out) :: ee_distance_rescaled_deriv_e(4,elec_num,elec_num,walk_num)
-
- integer *8 :: k
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- do k=1,walk_num
- info = qmckl_distance_rescaled_deriv_e(context, 'T' , 'T' , elec_num, elec_num, &
- coord(1,k,1), elec_num*walk_num, &
- coord(1,k,1), elec_num*walk_num, &
- ee_distance_rescaled_deriv_e(1,1,1,k), elec_num, rescale_factor_ee)
- if (info /= QMCKL_SUCCESS) then
- exit
- endif
- end do
-
-end function qmckl_compute_ee_distance_rescaled_deriv_e_f
-
-
-
-
-
-
-
3.7.3 Test
-
-
-
assert (qmckl_electron_provided (context ));
-
-
-double ee_distance_rescaled_deriv_e [4 * walk_num * elec_num * elec_num];
-rc = qmckl_get_jastrow_ee_distance_rescaled_deriv_e(context, ee_distance_rescaled_deriv_e);
-
-// TODO: Get exact values
-//// (e1,e2,w)
-//// (0,0,0) == 0.
-//assert(ee_distance[0] == 0.);
-//
-//// (1,0,0) == (0,1,0)
-//assert(ee_distance[1] == ee_distance[elec_num]);
-//
-//// value of (1,0,0)
-//assert(fabs(ee_distance[1]-7.152322512964209) < 1.e-12);
-//
-//// (0,0,1) == 0.
-//assert(ee_distance[elec_num*elec_num] == 0.);
-//
-//// (1,0,1) == (0,1,1)
-//assert(ee_distance[elec_num*elec_num+1] == ee_distance[elec_num*elec_num+elec_num]);
-//
-//// value of (1,0,1)
-//assert(fabs(ee_distance[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);
-
-
-
-
-
-
-
-
-
3.8 Electron-electron-nucleus rescaled distances for each order
-
-
-een_rescaled_e stores the table of the rescaled distances between all
-pairs of electrons and raised to the power \(p\) defined by cord_num:
-
-
-
-\[
- C_{ij,p} = \left( 1 - \exp{-\kappa C_{ij}} \right)^p
- \]
-
-
-
-where \(C_{ij}\) is the matrix of electron-electron distances.
-
-
-
-
-
3.8.1 Get
-
-
-
qmckl_exit_code
-qmckl_get_jastrow_een_rescaled_e (qmckl_context context ,
- double * const distance_rescaled ,
- const int64_t size_max );
-
-
-
-
-
-
-
3.8.2 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-cord_numint64_tin
-Order of polynomials
-
-
-
-rescale_factor_eedoublein
-Factor to rescale ee distances
-
-
-
-ee_distancedouble[walk_num][elec_num][elec_num]in
-Electron-electron distances
-
-
-
-een_rescaled_edouble[walk_num][0:cord_num][elec_num][elec_num]out
-Electron-electron rescaled distances
-
-
-
-
-
-
integer function qmckl_compute_een_rescaled_e_doc_f( &
- context, walk_num, elec_num, cord_num, rescale_factor_ee, &
- ee_distance, een_rescaled_e) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: walk_num
- integer *8 , intent (in) :: elec_num
- integer *8 , intent (in) :: cord_num
- double precision , intent (in) :: rescale_factor_ee
- double precision , intent (in) :: ee_distance(elec_num,elec_num,walk_num)
- double precision , intent (out) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num)
- double precision ,dimension (:,:),allocatable :: een_rescaled_e_ij
- double precision :: x
- integer *8 :: i, j, k, l, nw
-
- allocate (een_rescaled_e_ij(elec_num * (elec_num - 1) / 2, cord_num + 1))
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (cord_num <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- ! Prepare table of exponentiated distances raised to appropriate power
- een_rescaled_e = 0.0d0
- do nw = 1, walk_num
- een_rescaled_e_ij = 0.0d0
- een_rescaled_e_ij(:, 1) = 1.0d0
-
-
- k = 0
- do j = 1, elec_num
- do i = 1, j - 1
- k = k + 1
- een_rescaled_e_ij(k, 2) = dexp(-rescale_factor_ee * ee_distance(i, j, nw))
- end do
- end do
-
-
- do l = 2, cord_num
- do k = 1, elec_num * (elec_num - 1)/2
- een_rescaled_e_ij(k, l + 1) = een_rescaled_e_ij(k, l + 1 - 1) * een_rescaled_e_ij(k, 2)
- end do
- end do
-
- ! prepare the actual een table
- een_rescaled_e(:, :, 0, nw) = 1.0d0
-
- do l = 1, cord_num
- k = 0
- do j = 1, elec_num
- do i = 1, j - 1
- k = k + 1
- x = een_rescaled_e_ij(k, l + 1)
- een_rescaled_e(i, j, l, nw) = x
- een_rescaled_e(j, i, l, nw) = x
- end do
- end do
- end do
-
- do l = 0, cord_num
- do j = 1, elec_num
- een_rescaled_e(j, j, l, nw) = 0.0d0
- end do
- end do
-
- end do
-
-end function qmckl_compute_een_rescaled_e_doc_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
- const qmckl_context context ,
- const int64_t walk_num ,
- const int64_t elec_num ,
- const int64_t cord_num ,
- const double rescale_factor_ee ,
- const double * ee_distance ,
- double * const een_rescaled_e ) {
-
- double *een_rescaled_e_ij ;
- double x ;
- const int64_t elec_pairs = (elec_num * (elec_num - 1)) / 2;
- const int64_t len_een_ij = elec_pairs * (cord_num + 1);
- int64_t k ;
-
- // number of element for the een_rescaled_e_ij[N_e*(N_e-1)/2][cord+1]
- // probably in C is better [cord+1, Ne*(Ne-1)/2]
- //elec_pairs = (elec_num * (elec_num - 1)) / 2;
- //len_een_ij = elec_pairs * (cord_num + 1);
- een_rescaled_e_ij = (double *) malloc (len_een_ij * sizeof (double ));
-
- if (context == QMCKL_NULL_CONTEXT) {
- return QMCKL_INVALID_CONTEXT;
- }
-
- if (walk_num <= 0) {
- return QMCKL_INVALID_ARG_2;
- }
-
- if (elec_num <= 0) {
- return QMCKL_INVALID_ARG_3;
- }
-
- if (cord_num <= 0) {
- return QMCKL_INVALID_ARG_4;
- }
-
- // Prepare table of exponentiated distances raised to appropriate power
- // init
-
- for (int kk = 0; kk < walk_num*(cord_num+1)*elec_num*elec_num; ++kk) {
- een_rescaled_e[kk]= 0.0;
- }
-
- /*
- for (int nw = 0; nw < walk_num; ++nw) {
- for (int l = 0; l < (cord_num + 1); ++l) {
- for (int i = 0; i < elec_num; ++i) {
- for (int j = 0; j < elec_num; ++j) {
- een_rescaled_e[j + i*elec_num + l*elec_num*elec_num + nw*(cord_num+1)*elec_num*elec_num]= 0.0;
- }
- }
- }
- }
- */
-
- for (int nw = 0; nw < walk_num; ++nw) {
-
- for (int kk = 0; kk < len_een_ij; ++kk) {
- // this array initialized at 0 except een_rescaled_e_ij(:, 1) = 1.0d0
- // and the arrangement of indices is [cord_num+1, ne*(ne-1)/2]
- een_rescaled_e_ij[kk]= ( kk < (elec_pairs) ? 1.0 : 0.0 );
- }
-
- k = 0;
- for (int i = 0; i < elec_num; ++i) {
- for (int j = 0; j < i; ++j) {
- // een_rescaled_e_ij(k, 2) = dexp(-rescale_factor_ee * ee_distance(i, j, nw));
- een_rescaled_e_ij[k + elec_pairs] = exp(-rescale_factor_ee * \
- ee_distance[j + i*elec_num + nw*(elec_num*elec_num)]);
- k = k + 1;
- }
- }
-
-
- for (int l = 2; l < (cord_num+1); ++l) {
- for (int k = 0; k < elec_pairs; ++k) {
- // een_rescaled_e_ij(k, l + 1) = een_rescaled_e_ij(k, l + 1 - 1) * een_rescaled_e_ij(k, 2)
- een_rescaled_e_ij[k+l*elec_pairs] = een_rescaled_e_ij[k + (l - 1)*elec_pairs] * \
- een_rescaled_e_ij[k + elec_pairs];
- }
- }
-
-
- // prepare the actual een table
- for (int i = 0; i < elec_num; ++i){
- for (int j = 0; j < elec_num; ++j) {
- een_rescaled_e[j + i*elec_num + 0 + nw*(cord_num+1)*elec_num*elec_num] = 1.0;
- }
- }
-
- // Up to here it should work.
- for ( int l = 1; l < (cord_num+1); ++l) {
- k = 0;
- for (int i = 0; i < elec_num; ++i) {
- for (int j = 0; j < i; ++j) {
- x = een_rescaled_e_ij[k + l*elec_pairs];
- een_rescaled_e[j + i*elec_num + l*elec_num*elec_num + nw*elec_num*elec_num*(cord_num+1)] = x;
- een_rescaled_e[i + j*elec_num + l*elec_num*elec_num + nw*elec_num*elec_num*(cord_num+1)] = x;
- k = k + 1;
- }
- }
- }
-
- for (int l = 0; l < (cord_num + 1); ++l) {
- for (int j = 0; j < elec_num; ++j) {
- een_rescaled_e[j + j*elec_num + l*elec_num*elec_num + nw*elec_num*elec_num*(cord_num+1)] = 0.0;
- }
- }
-
- }
-
- free(een_rescaled_e_ij);
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
qmckl_exit_code qmckl_compute_een_rescaled_e_doc (
- const qmckl_context context ,
- const int64_t walk_num ,
- const int64_t elec_num ,
- const int64_t cord_num ,
- const double rescale_factor_ee ,
- const double * ee_distance ,
- double * const een_rescaled_e );
-
-
-
-
-
qmckl_exit_code qmckl_compute_een_rescaled_e_hpc (
- const qmckl_context context ,
- const int64_t walk_num ,
- const int64_t elec_num ,
- const int64_t cord_num ,
- const double rescale_factor_ee ,
- const double * ee_distance ,
- double * const een_rescaled_e );
-
-
-
-
-
qmckl_exit_code qmckl_compute_een_rescaled_e (
- const qmckl_context context ,
- const int64_t walk_num ,
- const int64_t elec_num ,
- const int64_t cord_num ,
- const double rescale_factor_ee ,
- const double * ee_distance ,
- double * const een_rescaled_e ) {
-
-#ifdef HAVE_HPC
-return qmckl_compute_een_rescaled_e_hpc(context, walk_num, elec_num, cord_num, rescale_factor_ee, ee_distance, een_rescaled_e);
-#else
-return qmckl_compute_een_rescaled_e_doc(context, walk_num, elec_num, cord_num, rescale_factor_ee, ee_distance, een_rescaled_e);
-#endif
-}
-
-
-
-
-
-
-
-
3.8.3 Test
-
-
-
assert (qmckl_electron_provided (context ));
-
-
-double een_rescaled_e [walk_num][(cord_num + 1)][elec_num][elec_num];
-rc = qmckl_get_jastrow_een_rescaled_e(context, &(een_rescaled_e[0][0][0][0]),elec_num*elec_num*(cord_num+1)*walk_num);
-
-// value of (0,2,1)
-assert (fabs(een_rescaled_e [0][1][0][2]-0.08084493981483197) < 1.e-12);
-assert (fabs(een_rescaled_e [0][1][0][3]-0.1066745707571846) < 1.e-12);
-assert (fabs(een_rescaled_e [0][1][0][4]-0.01754273169464735) < 1.e-12);
-assert (fabs(een_rescaled_e [0][2][1][3]-0.02214680362033448) < 1.e-12);
-assert (fabs(een_rescaled_e [0][2][1][4]-0.0005700154999202759) < 1.e-12);
-assert (fabs(een_rescaled_e [0][2][1][5]-0.3424402276009091) < 1.e-12);
-
-
-
-
-
-
-
-
3.9 Electron-electron-nucleus rescaled distances for each order and derivatives
-
-
-een_rescaled_e_deriv_e stores the table of the derivatives of the
-rescaled distances between all pairs of electrons and raised to the
-power \(p\) defined by cord_num. Here we take its derivatives
-required for the een jastrow.
-
-
-
-TODO: write formulae
-
-
-
-
-
-
3.9.1 Get
-
-
-
qmckl_exit_code
-qmckl_get_jastrow_een_rescaled_e_deriv_e (qmckl_context context ,
- double * const distance_rescaled ,
- const int64_t size_max );
-
-
-
-
-
-
-
3.9.2 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-cord_numint64_tin
-Order of polynomials
-
-
-
-rescale_factor_eedoublein
-Factor to rescale ee distances
-
-
-
-coord_eedouble[walk_num][3][elec_num]in
-Electron coordinates
-
-
-
-ee_distancedouble[walk_num][elec_num][elec_num]in
-Electron-electron distances
-
-
-
-een_rescaled_edouble[walk_num][0:cord_num][elec_num][elec_num]in
-Electron-electron distances
-
-
-
-een_rescaled_e_deriv_edouble[walk_num][0:cord_num][elec_num][4][elec_num]out
-Electron-electron rescaled distances
-
-
-
-
-
-
integer function qmckl_compute_factor_een_rescaled_e_deriv_e_f( &
- context, walk_num, elec_num, cord_num, rescale_factor_ee, &
- coord_ee, ee_distance, een_rescaled_e, een_rescaled_e_deriv_e) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: walk_num
- integer *8 , intent (in) :: elec_num
- integer *8 , intent (in) :: cord_num
- double precision , intent (in) :: rescale_factor_ee
- double precision , intent (in) :: coord_ee(elec_num,3,walk_num)
- double precision , intent (in) :: ee_distance(elec_num,elec_num,walk_num)
- double precision , intent (in) :: een_rescaled_e(elec_num,elec_num,0:cord_num,walk_num)
- double precision , intent (out) :: een_rescaled_e_deriv_e(elec_num,4,elec_num,0:cord_num,walk_num)
- double precision ,dimension (:,:,:),allocatable :: elec_dist_deriv_e
- double precision :: x, rij_inv, kappa_l
- integer *8 :: i, j, k, l, nw, ii
-
- allocate (elec_dist_deriv_e(4,elec_num,elec_num))
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (cord_num <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- ! Prepare table of exponentiated distances raised to appropriate power
- een_rescaled_e_deriv_e = 0.0d0
- do nw = 1, walk_num
- do j = 1, elec_num
- do i = 1, elec_num
- rij_inv = 1.0d0 / ee_distance(i, j, nw)
- do ii = 1, 3
- elec_dist_deriv_e(ii, i, j) = (coord_ee(i, ii, nw) - coord_ee(j, ii, nw)) * rij_inv
- end do
- elec_dist_deriv_e(4, i, j) = 2.0d0 * rij_inv
- end do
- elec_dist_deriv_e(:, j, j) = 0.0d0
- end do
-
- ! prepare the actual een table
- do l = 1, cord_num
- kappa_l = - dble (l) * rescale_factor_ee
- do j = 1, elec_num
- do i = 1, elec_num
- een_rescaled_e_deriv_e(i, 1, j, l, nw) = kappa_l * elec_dist_deriv_e(1, i, j)
- een_rescaled_e_deriv_e(i, 2, j, l, nw) = kappa_l * elec_dist_deriv_e(2, i, j)
- een_rescaled_e_deriv_e(i, 3, j, l, nw) = kappa_l * elec_dist_deriv_e(3, i, j)
- een_rescaled_e_deriv_e(i, 4, j, l, nw) = kappa_l * elec_dist_deriv_e(4, i, j)
-
- een_rescaled_e_deriv_e(i, 4, j, l, nw) = een_rescaled_e_deriv_e(i, 4, j, l, nw) &
- + een_rescaled_e_deriv_e(i, 1, j, l, nw) * een_rescaled_e_deriv_e(i, 1, j, l, nw) &
- + een_rescaled_e_deriv_e(i, 2, j, l, nw) * een_rescaled_e_deriv_e(i, 2, j, l, nw) &
- + een_rescaled_e_deriv_e(i, 3, j, l, nw) * een_rescaled_e_deriv_e(i, 3, j, l, nw)
-
- een_rescaled_e_deriv_e(i, 1, j, l, nw) = een_rescaled_e_deriv_e(i, 1, j, l, nw) * &
- een_rescaled_e(i, j, l, nw)
- een_rescaled_e_deriv_e(i, 3, j, l, nw) = een_rescaled_e_deriv_e(i, 2, j, l, nw) * &
- een_rescaled_e(i, j, l, nw)
- een_rescaled_e_deriv_e(i, 3, j, l, nw) = een_rescaled_e_deriv_e(i, 3, j, l, nw) * &
- een_rescaled_e(i, j, l, nw)
- een_rescaled_e_deriv_e(i, 4, j, l, nw) = een_rescaled_e_deriv_e(i, 4, j, l, nw) * &
- een_rescaled_e(i, j, l, nw)
- end do
- end do
- end do
- end do
-
-end function qmckl_compute_factor_een_rescaled_e_deriv_e_f
-
-
-
-
-
-
-
3.9.3 Test
-
-
-
double een_rescaled_e_deriv_e [walk_num][(cord_num + 1)][elec_num][4][elec_num];
-size_max=walk_num*(cord_num + 1)*elec_num*4*elec_num;
-rc = qmckl_get_jastrow_een_rescaled_e_deriv_e(context,
- &(een_rescaled_e_deriv_e[0][0][0][0][0]),size_max);
-
-// value of (0,0,0,2,1)
-assert (fabs(een_rescaled_e_deriv_e [0][1][0][0][2] + 0.05991352796887283 ) < 1.e-12);
-assert (fabs(een_rescaled_e_deriv_e [0][1][0][0][3] + 0.011714035071545248 ) < 1.e-12);
-assert (fabs(een_rescaled_e_deriv_e [0][1][0][0][4] + 0.00441398875758468 ) < 1.e-12);
-assert (fabs(een_rescaled_e_deriv_e [0][2][1][0][3] + 0.013553180060167595 ) < 1.e-12);
-assert (fabs(een_rescaled_e_deriv_e [0][2][1][0][4] + 0.00041342909359870457) < 1.e-12);
-assert (fabs(een_rescaled_e_deriv_e [0][2][1][0][5] + 0.5880599146214673 ) < 1.e-12);
-
-
-
-
-
-
-
-
3.10 Electron-nucleus rescaled distances
-
-
-en_distance_rescaled stores the matrix of the rescaled distances between
-electrons and nuclei.
-
-
-
-\[
- C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
- \]
-
-
-
-where \(C_{ij}\) is the matrix of electron-nucleus distances.
-
-
-
-
-
3.10.1 Get
-
-
-
qmckl_exit_code qmckl_get_electron_en_distance_rescaled (qmckl_context context , double * distance_rescaled );
-
-
-
-
-
-
-
-
3.10.2 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-nucl_numint64_tin
-Number of nuclei
-
-
-
-rescale_factor_endouble[nucl_num]in
-The factor for rescaled distances
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-elec_coorddouble[3][walk_num][elec_num]in
-Electron coordinates
-
-
-
-nucl_coorddouble[3][elec_num]in
-Nuclear coordinates
-
-
-
-en_distance_rescaleddouble[walk_num][nucl_num][elec_num]out
-Electron-nucleus distances
-
-
-
-
-
-
-
-
-
-
-
-
-
integer function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_num, rescale_factor_en, walk_num, elec_coord, &
- nucl_coord, en_distance_rescaled) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: elec_num
- integer *8 , intent (in) :: nucl_num
- double precision , intent (in) :: rescale_factor_en(nucl_num)
- integer *8 , intent (in) :: walk_num
- double precision , intent (in) :: elec_coord(elec_num,walk_num,3)
- double precision , intent (in) :: nucl_coord(nucl_num,3)
- double precision , intent (out) :: en_distance_rescaled(elec_num,nucl_num,walk_num)
-
- integer *8 :: i, k
- double precision :: coord(3)
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (nucl_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_5
- return
- endif
-
- do i=1, nucl_num
- coord(1:3) = nucl_coord(i,1:3)
- do k=1,walk_num
- info = qmckl_distance_rescaled(context, 'T' , 'T' , elec_num, 1_8, &
- elec_coord(1,k,1), elec_num*walk_num, coord, 1_8, &
- en_distance_rescaled(1,i,k), elec_num, rescale_factor_en(i))
- if (info /= QMCKL_SUCCESS) then
- return
- endif
- end do
- end do
-
-end function qmckl_compute_en_distance_rescaled_f
-
-
-
-
-
-
-
3.10.3 Test
-
-
-
-assert (qmckl_electron_provided (context ));
-assert (qmckl_nucleus_provided (context ));
-
-double en_distance_rescaled [walk_num][nucl_num][elec_num];
-
-rc = qmckl_check(context,
- qmckl_get_electron_en_distance_rescaled(context, &(en_distance_rescaled[0][0][0]))
- );
-assert (rc == QMCKL_SUCCESS);
-
-// (e,n,w) in Fortran notation
-// (1,1,1)
-assert (fabs(en_distance_rescaled [0][0][0] - 0.4435709484118112) < 1.e-12);
-
-// (1,2,1)
-assert (fabs(en_distance_rescaled [0][1][0] - 0.8993601506374442) < 1.e-12);
-
-// (2,1,1)
-assert (fabs(en_distance_rescaled [0][0][1] - 0.46760219699910477) < 1.e-12);
-
-// (1,1,2)
-assert (fabs(en_distance_rescaled [0][0][5] - 0.1875631834682101) < 1.e-12);
-
-// (1,2,2)
-assert (fabs(en_distance_rescaled [0][1][5] - 0.8840716589810682) < 1.e-12);
-
-// (2,1,2)
-assert (fabs(en_distance_rescaled [0][0][6] - 0.42640469987268914) < 1.e-12);
-
-
-
-
-
-
-
-
-
3.11 Electron-electron-nucleus rescaled distance gradients and laplacian with respect to electron coords
-
-
-The rescaled distances which is given as \(R = (1 - \exp{-\kappa r})/\kappa\)
-needs to be perturbed with respect to the nuclear coordinates.
-This data is stored in the en_distance_rescaled_deriv_e tensor. The
-The first three elements of this three index tensor [4][nucl_num][elec_num] gives the
-derivatives in the x, y, and z directions \(dx, dy, dz\) and the last index
-gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
-
-
-
-
-
3.11.1 Get
-
-
-
qmckl_exit_code qmckl_get_electron_en_distance_rescaled_deriv_e (qmckl_context context , double * distance_rescaled_deriv_e );
-
-
-
-
-
-
-
3.11.2 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-nucl_numint64_tin
-Number of nuclei
-
-
-
-rescale_factor_endouble[nucl_num]in
-The factors for rescaled distances
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-elec_coorddouble[3][walk_num][elec_num]in
-Electron coordinates
-
-
-
-nucl_coorddouble[3][elec_num]in
-Nuclear coordinates
-
-
-
-en_distance_rescaled_deriv_edouble[walk_num][nucl_num][elec_num][4]out
-Electron-nucleus distance derivatives
-
-
-
-
-
-
integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num, nucl_num, &
- rescale_factor_en, walk_num, elec_coord, &
- nucl_coord, en_distance_rescaled_deriv_e) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: elec_num
- integer *8 , intent (in) :: nucl_num
- double precision , intent (in) :: rescale_factor_en(nucl_num)
- integer *8 , intent (in) :: walk_num
- double precision , intent (in) :: elec_coord(elec_num,walk_num,3)
- double precision , intent (in) :: nucl_coord(nucl_num,3)
- double precision , intent (out) :: en_distance_rescaled_deriv_e(4,elec_num,nucl_num,walk_num)
-
- integer *8 :: i, k
- double precision :: coord(3)
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (nucl_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_5
- return
- endif
-
- do i=1, nucl_num
- coord(1:3) = nucl_coord(i,1:3)
- do k=1,walk_num
- info = qmckl_distance_rescaled_deriv_e(context, 'T' , 'T' , elec_num, 1_8, &
- elec_coord(1,k,1), elec_num*walk_num, coord, 1_8, &
- en_distance_rescaled_deriv_e(1,1,i,k), elec_num, rescale_factor_en(i))
- if (info /= QMCKL_SUCCESS) then
- return
- endif
- end do
- end do
-
-end function qmckl_compute_en_distance_rescaled_deriv_e_f
-
-
-
-
-
-
-
3.11.3 Test
-
-
-
-assert (qmckl_electron_provided (context ));
-
-assert (qmckl_nucleus_provided (context ));
-
-double en_distance_rescaled_deriv_e [walk_num][4][nucl_num][elec_num];
-
-rc = qmckl_check(context,
- qmckl_get_electron_en_distance_rescaled_deriv_e(context, &(en_distance_rescaled_deriv_e[0][0][0][0]))
- );
-assert (rc == QMCKL_SUCCESS);
-
-// TODO: check exact values
-//// (e,n,w) in Fortran notation
-//// (1,1,1)
-//assert(fabs(en_distance_rescaled[0][0][0] - 7.546738741619978) < 1.e-12);
-//
-//// (1,2,1)
-//assert(fabs(en_distance_rescaled[0][1][0] - 8.77102435246984) < 1.e-12);
-//
-//// (2,1,1)
-//assert(fabs(en_distance_rescaled[0][0][1] - 3.698922010513608) < 1.e-12);
-//
-//// (1,1,2)
-//assert(fabs(en_distance_rescaled[1][0][0] - 5.824059436060509) < 1.e-12);
-//
-//// (1,2,2)
-//assert(fabs(en_distance_rescaled[1][1][0] - 7.080482110317645) < 1.e-12);
-//
-//// (2,1,2)
-//assert(fabs(en_distance_rescaled[1][0][1] - 3.1804527583077356) < 1.e-12);
-
-
-
-
-
-
-
-
-
3.12 Electron-electron-nucleus rescaled distances for each order
-
-
-een_rescaled_n stores the table of the rescaled distances between
-electrons and nucleii raised to the power \(p\) defined by cord_num:
-
-
-
-\[
- C_{ia,p} = \left( 1 - \exp{-\kappa C_{ia}} \right)^p
- \]
-
-
-
-where \(C_{ia}\) is the matrix of electron-nucleus distances.
-
-
-
-
-
3.12.1 Get
-
-
-
qmckl_exit_code
-qmckl_get_jastrow_een_rescaled_n (qmckl_context context ,
- double * const distance_rescaled ,
- const int64_t size_max );
-
-
-
-
-
-
-
3.12.2 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-nucl_numint64_tin
-Number of atoms
-
-
-
-cord_numint64_tin
-Order of polynomials
-
-
-
-rescale_factor_endouble[nucl_num]in
-Factor to rescale ee distances
-
-
-
-en_distancedouble[walk_num][elec_num][nucl_num]in
-Electron-nucleus distances
-
-
-
-een_rescaled_ndouble[walk_num][0:cord_num][nucl_num][elec_num]out
-Electron-nucleus rescaled distances
-
-
-
-
-
-
integer function qmckl_compute_een_rescaled_n_f( &
- context, walk_num, elec_num, nucl_num, cord_num, rescale_factor_en, &
- en_distance, een_rescaled_n) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: walk_num
- integer *8 , intent (in) :: elec_num
- integer *8 , intent (in) :: nucl_num
- integer *8 , intent (in) :: cord_num
- double precision , intent (in) :: rescale_factor_en(nucl_num)
- double precision , intent (in) :: en_distance(elec_num,nucl_num,walk_num)
- double precision , intent (out) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
- double precision :: x
- integer *8 :: i, a, k, l, nw
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (nucl_num <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- if (cord_num <= 0) then
- info = QMCKL_INVALID_ARG_5
- return
- endif
-
- ! Prepare table of exponentiated distances raised to appropriate power
- een_rescaled_n = 0.0d0
- do nw = 1, walk_num
-
- ! prepare the actual een table
- een_rescaled_n(:, :, 0, nw) = 1.0d0
-
- do a = 1, nucl_num
- do i = 1, elec_num
- een_rescaled_n(i, a, 1, nw) = dexp(-rescale_factor_en(a) * en_distance(i, a, nw))
- end do
- end do
-
- do l = 2, cord_num
- do a = 1, nucl_num
- do i = 1, elec_num
- een_rescaled_n(i, a, l, nw) = een_rescaled_n(i, a, l - 1, nw) * een_rescaled_n(i, a, 1, nw)
- end do
- end do
- end do
- end do
-
-end function qmckl_compute_een_rescaled_n_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_een_rescaled_n (
- const qmckl_context context ,
- const int64_t walk_num ,
- const int64_t elec_num ,
- const int64_t nucl_num ,
- const int64_t cord_num ,
- const double * rescale_factor_en ,
- const double * en_distance ,
- double * const een_rescaled_n ) {
-
-
- if (context == QMCKL_NULL_CONTEXT) {
- return QMCKL_INVALID_CONTEXT;
- }
-
- if (walk_num <= 0) {
- return QMCKL_INVALID_ARG_2;
- }
-
- if (elec_num <= 0) {
- return QMCKL_INVALID_ARG_3;
- }
-
- if (nucl_num <= 0) {
- return QMCKL_INVALID_ARG_4;
- }
-
- if (cord_num <= 0) {
- return QMCKL_INVALID_ARG_5;
- }
-
- // Prepare table of exponentiated distances raised to appropriate power
- for (int i = 0; i < (walk_num*(cord_num+1)*nucl_num*elec_num); ++i) {
- een_rescaled_n[i] = 17.0;
- }
-
- for (int nw = 0; nw < walk_num; ++nw) {
- for (int a = 0; a < nucl_num; ++a) {
- for (int i = 0; i < elec_num; ++i) {
- // prepare the actual een table
- //een_rescaled_n(:, :, 0, nw) = 1.0d0
- een_rescaled_n[i + a * elec_num + 0 + nw * elec_num*nucl_num*(cord_num+1)] = 1.0;
- //een_rescaled_n(i, a, 1, nw) = dexp(-rescale_factor_en(a) * en_distance(i, a, nw))
- een_rescaled_n[i + a*elec_num + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] = exp(-rescale_factor_en[a] * \
- en_distance[i + a*elec_num + nw*elec_num*nucl_num]);
- }
- }
-
- for (int l = 2; l < (cord_num+1); ++l){
- for (int a = 0; a < nucl_num; ++a) {
- for (int i = 0; i < elec_num; ++i) {
- een_rescaled_n[i + a*elec_num + l*elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] = een_rescaled_n[i + a*elec_num + (l-1)*elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)] *\
- een_rescaled_n[i + a*elec_num + elec_num*nucl_num + nw*elec_num*nucl_num*(cord_num+1)];
- }
- }
- }
-
- }
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
-
3.12.3 Test
-
-
-
assert (qmckl_electron_provided (context ));
-
-double een_rescaled_n [walk_num][(cord_num + 1)][nucl_num][elec_num];
-size_max=walk_num*(cord_num + 1)*nucl_num*elec_num;
-rc = qmckl_get_jastrow_een_rescaled_n(context, &(een_rescaled_n[0][0][0][0]),size_max);
-
-// value of (0,2,1)
-assert (fabs(een_rescaled_n [0][1][0][2]-0.10612983920006765) < 1.e-12);
-assert (fabs(een_rescaled_n [0][1][0][3]-0.135652809635553) < 1.e-12);
-assert (fabs(een_rescaled_n [0][1][0][4]-0.023391817607642338) < 1.e-12);
-assert (fabs(een_rescaled_n [0][2][1][3]-0.880957224822116) < 1.e-12);
-assert (fabs(een_rescaled_n [0][2][1][4]-0.027185942659395074) < 1.e-12);
-assert (fabs(een_rescaled_n [0][2][1][5]-0.01343938025140174) < 1.e-12);
-
-
-
-
-
-
-
-
3.13 Electron-nucleus rescaled distances for each order and derivatives
-
-
-een_rescaled_n_deriv_e stores the table of the rescaled distances between
-electrons and nucleii raised to the power \(p\) defined by cord_num:
-
-
-
-
-
-
3.13.1 Get
-
-
-
qmckl_exit_code
-qmckl_get_jastrow_een_rescaled_n_deriv_e (qmckl_context context ,
- double * const distance_rescaled ,
- const int64_t size_max );
-
-
-
-
-
-
-
3.13.2 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-nucl_numint64_tin
-Number of atoms
-
-
-
-cord_numint64_tin
-Order of polynomials
-
-
-
-rescale_factor_endouble[nucl_num]in
-Factor to rescale ee distances
-
-
-
-coord_eedouble[walk_num][3][elec_num]in
-Electron coordinates
-
-
-
-coord_endouble[3][nucl_num]in
-Nuclear coordinates
-
-
-
-en_distancedouble[walk_num][elec_num][nucl_num]in
-Electron-nucleus distances
-
-
-
-een_rescaled_ndouble[walk_num][0:cord_num][nucl_num][elec_num]in
-Electron-nucleus distances
-
-
-
-een_rescaled_n_deriv_edouble[walk_num][0:cord_num][nucl_num][4][elec_num]out
-Electron-nucleus rescaled distances
-
-
-
-
-
-
integer function qmckl_compute_factor_een_rescaled_n_deriv_e_f( &
- context, walk_num, elec_num, nucl_num, &
- cord_num, rescale_factor_en, &
- coord_ee, coord_en, en_distance, een_rescaled_n, een_rescaled_n_deriv_e) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: walk_num
- integer *8 , intent (in) :: elec_num
- integer *8 , intent (in) :: nucl_num
- integer *8 , intent (in) :: cord_num
- double precision , intent (in) :: rescale_factor_en(nucl_num)
- double precision , intent (in) :: coord_ee(elec_num,3,walk_num)
- double precision , intent (in) :: coord_en(nucl_num,3)
- double precision , intent (in) :: en_distance(elec_num,nucl_num,walk_num)
- double precision , intent (in) :: een_rescaled_n(elec_num,nucl_num,0:cord_num,walk_num)
- double precision , intent (out) :: een_rescaled_n_deriv_e(elec_num,4,nucl_num,0:cord_num,walk_num)
- double precision ,dimension (:,:,:),allocatable :: elnuc_dist_deriv_e
- double precision :: x, ria_inv, kappa_l
- integer *8 :: i, a, k, l, nw, ii
-
- allocate (elnuc_dist_deriv_e(4, elec_num, nucl_num))
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (nucl_num <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- if (cord_num <= 0) then
- info = QMCKL_INVALID_ARG_5
- return
- endif
-
- ! Prepare table of exponentiated distances raised to appropriate power
- een_rescaled_n_deriv_e = 0.0d0
- do nw = 1, walk_num
-
- ! prepare the actual een table
- do a = 1, nucl_num
- do i = 1, elec_num
- ria_inv = 1.0d0 / en_distance(i, a, nw)
- do ii = 1, 3
- elnuc_dist_deriv_e(ii, i, a) = (coord_ee(i, ii, nw) - coord_en(a, ii)) * ria_inv
- end do
- elnuc_dist_deriv_e(4, i, a) = 2.0d0 * ria_inv
- end do
- end do
-
- do l = 0, cord_num
- do a = 1, nucl_num
- kappa_l = - dble (l) * rescale_factor_en(a)
- do i = 1, elec_num
- een_rescaled_n_deriv_e(i, 1, a, l, nw) = kappa_l * elnuc_dist_deriv_e(1, i, a)
- een_rescaled_n_deriv_e(i, 2, a, l, nw) = kappa_l * elnuc_dist_deriv_e(2, i, a)
- een_rescaled_n_deriv_e(i, 3, a, l, nw) = kappa_l * elnuc_dist_deriv_e(3, i, a)
- een_rescaled_n_deriv_e(i, 4, a, l, nw) = kappa_l * elnuc_dist_deriv_e(4, i, a)
-
- een_rescaled_n_deriv_e(i, 4, a, l, nw) = een_rescaled_n_deriv_e(i, 4, a, l, nw) &
- + een_rescaled_n_deriv_e(i, 1, a, l, nw) * een_rescaled_n_deriv_e(i, 1, a, l, nw) &
- + een_rescaled_n_deriv_e(i, 2, a, l, nw) * een_rescaled_n_deriv_e(i, 2, a, l, nw) &
- + een_rescaled_n_deriv_e(i, 3, a, l, nw) * een_rescaled_n_deriv_e(i, 3, a, l, nw)
-
- een_rescaled_n_deriv_e(i, 1, a, l, nw) = een_rescaled_n_deriv_e(i, 1, a, l, nw) * &
- een_rescaled_n(i, a, l, nw)
- een_rescaled_n_deriv_e(i, 2, a, l, nw) = een_rescaled_n_deriv_e(i, 2, a, l, nw) * &
- een_rescaled_n(i, a, l, nw)
- een_rescaled_n_deriv_e(i, 3, a, l, nw) = een_rescaled_n_deriv_e(i, 3, a, l, nw) * &
- een_rescaled_n(i, a, l, nw)
- een_rescaled_n_deriv_e(i, 4, a, l, nw) = een_rescaled_n_deriv_e(i, 4, a, l, nw) * &
- een_rescaled_n(i, a, l, nw)
- end do
- end do
- end do
- end do
-
-end function qmckl_compute_factor_een_rescaled_n_deriv_e_f
-
-
-
-
-
-
-
3.13.3 Test
-
-
-
assert (qmckl_electron_provided (context ));
-
-double een_rescaled_n_deriv_e [walk_num][(cord_num + 1)][nucl_num][4][elec_num];
-size_max=walk_num*(cord_num + 1)*nucl_num*4*elec_num;
-rc = qmckl_get_jastrow_een_rescaled_n_deriv_e(context, &(een_rescaled_n_deriv_e[0][0][0][0][0]),size_max);
-
-// value of (0,2,1)
-assert (fabs(een_rescaled_n_deriv_e [0][1][0][0][2]+0.07633444246999128 ) < 1.e-12);
-assert (fabs(een_rescaled_n_deriv_e [0][1][0][0][3]-0.00033282346259738276) < 1.e-12);
-assert (fabs(een_rescaled_n_deriv_e [0][1][0][0][4]+0.004775370547333061 ) < 1.e-12);
-assert (fabs(een_rescaled_n_deriv_e [0][2][1][0][3]-0.1362654644223866 ) < 1.e-12);
-assert (fabs(een_rescaled_n_deriv_e [0][2][1][0][4]+0.0231253431662794 ) < 1.e-12);
-assert (fabs(een_rescaled_n_deriv_e [0][2][1][0][5]-0.001593334817691633 ) < 1.e-12);
-
-
-
-
-
-
-
-
-
3.14 Prepare for electron-electron-nucleus Jastrow \(f_{een}\)
-
-
-Prepare cord_vect_full and lkpm_combined_index tables required for the
-calculation of the three-body jastrow factor_een and its derivative
-factor_een_deriv_e.
-
-
-
-
-
3.14.1 Get
-
-
-
qmckl_exit_code qmckl_get_jastrow_dim_cord_vect (qmckl_context context , int64_t * const dim_cord_vect );
-qmckl_exit_code qmckl_get_jastrow_cord_vect_full (qmckl_context context , double * const cord_vect_full );
-qmckl_exit_code qmckl_get_jastrow_lkpm_combined_index (qmckl_context context , int64_t * const lkpm_combined_index );
-qmckl_exit_code qmckl_get_jastrow_tmp_c (qmckl_context context , double * const tmp_c );
-qmckl_exit_code qmckl_get_jastrow_dtmp_c (qmckl_context context , double * const dtmp_c );
-
-
-
-
-
-
-
3.14.2 Compute dimcord vect
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-cord_numint64_tin
-Order of polynomials
-
-
-
-dim_cord_vectint64_tout
-dimension of cordvect full table
-
-
-
-
-
-
integer function qmckl_compute_dim_cord_vect_f( &
- context, cord_num, dim_cord_vect) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: cord_num
- integer *8 , intent (out) :: dim_cord_vect
- double precision :: x
- integer *8 :: i, a, k, l, p, lmax
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (cord_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- dim_cord_vect = 0
-
- do p = 2, cord_num
- do k = p - 1, 0, -1
- if (k .ne. 0) then
- lmax = p - k
- else
- lmax = p - k - 2
- endif
- do l = lmax, 0, -1
- if (iand (p - k - l, 1_8) == 1) cycle
- dim_cord_vect = dim_cord_vect + 1
- end do
- end do
- end do
-
-end function qmckl_compute_dim_cord_vect_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_dim_cord_vect (
- const qmckl_context context ,
- const int64_t cord_num ,
- int64_t * const dim_cord_vect ){
-
- int lmax ;
-
-
- if (context == QMCKL_NULL_CONTEXT) {
- return QMCKL_INVALID_CONTEXT;
- }
-
- if (cord_num <= 0) {
- return QMCKL_INVALID_ARG_2;
- }
-
- *dim_cord_vect = 0;
-
- for (int p =2; p <= cord_num; ++p){
- for (int k =p-1; k >= 0; --k) {
- if (k != 0) {
- lmax = p - k;
- } else {
- lmax = p - k - 2;
- }
- for (int l = lmax; l >= 0; --l) {
- if ( ((p - k - l) & 1)==1) continue ;
- *dim_cord_vect=*dim_cord_vect+1;
- }
- }
- }
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
-
3.14.3 Compute cordvect full
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-nucl_numint64_tin
-Number of atoms
-
-
-
-dim_cord_vectint64_tin
-dimension of cord full table
-
-
-
-type_nucl_numint64_tin
-dimension of cord full table
-
-
-
-type_nucl_vectorint64_t[nucl_num]in
-dimension of cord full table
-
-
-
-cord_vectordouble[dim_cord_vect][type_nucl_num]in
-dimension of cord full table
-
-
-
-cord_vect_fulldouble[dim_cord_vect][nucl_num]out
-Full list of coefficients
-
-
-
-
-
-
integer function qmckl_compute_cord_vect_full_doc_f( &
- context, nucl_num, dim_cord_vect, type_nucl_num, &
- type_nucl_vector, cord_vector, cord_vect_full) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: nucl_num
- integer *8 , intent (in) :: dim_cord_vect
- integer *8 , intent (in) :: type_nucl_num
- integer *8 , intent (in) :: type_nucl_vector(nucl_num)
- double precision , intent (in) :: cord_vector(type_nucl_num, dim_cord_vect)
- double precision , intent (out) :: cord_vect_full(nucl_num,dim_cord_vect)
- double precision :: x
- integer *8 :: i, a, k, l, nw
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (nucl_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (type_nucl_num <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- if (dim_cord_vect <= 0) then
- info = QMCKL_INVALID_ARG_5
- return
- endif
-
-
- do a = 1, nucl_num
- cord_vect_full(a,1:dim_cord_vect) = cord_vector(type_nucl_vector(a),1:dim_cord_vect)
- end do
-
-end function qmckl_compute_cord_vect_full_doc_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_cord_vect_full_hpc (
- const qmckl_context context ,
- const int64_t nucl_num ,
- const int64_t dim_cord_vect ,
- const int64_t type_nucl_num ,
- const int64_t * type_nucl_vector ,
- const double * cord_vector ,
- double * const cord_vect_full ) {
-
- if (context == QMCKL_NULL_CONTEXT) {
- return QMCKL_INVALID_CONTEXT;
- }
-
- if (nucl_num <= 0) {
- return QMCKL_INVALID_ARG_2;
- }
-
- if (type_nucl_num <= 0) {
- return QMCKL_INVALID_ARG_4;
- }
-
- if (dim_cord_vect <= 0) {
- return QMCKL_INVALID_ARG_5;
- }
-
- for (int i =0; i < dim_cord_vect; ++i) {
- for (int a =0; a < nucl_num; ++a){
- cord_vect_full[a + i*nucl_num] = cord_vector[(type_nucl_vector[a]-1)+i*type_nucl_num];
- }
- }
-
- return QMCKL_SUCCESS;
- }
-
-
-
-
-
-
qmckl_exit_code qmckl_compute_cord_vect_full_doc (
- const qmckl_context context ,
- const int64_t nucl_num ,
- const int64_t dim_cord_vect ,
- const int64_t type_nucl_num ,
- const int64_t * type_nucl_vector ,
- const double * cord_vector ,
- double * const cord_vect_full );
-
-
-
-
-
qmckl_exit_code qmckl_compute_cord_vect_full_hpc (
- const qmckl_context context ,
- const int64_t nucl_num ,
- const int64_t dim_cord_vect ,
- const int64_t type_nucl_num ,
- const int64_t * type_nucl_vector ,
- const double * cord_vector ,
- double * const cord_vect_full );
-
-
-
-
-
qmckl_exit_code qmckl_compute_cord_vect_full (
- const qmckl_context context ,
- const int64_t nucl_num ,
- const int64_t dim_cord_vect ,
- const int64_t type_nucl_num ,
- const int64_t * type_nucl_vector ,
- const double * cord_vector ,
- double * const cord_vect_full ) {
-
- #ifdef HAVE_HPC
- return qmckl_compute_cord_vect_full_hpc(context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full);
- #else
- return qmckl_compute_cord_vect_full_doc(context, nucl_num, dim_cord_vect, type_nucl_num, type_nucl_vector, cord_vector, cord_vect_full);
- #endif
- }
-
-
-
-
-
-
-
-
-
3.14.4 Compute lkpmcombined index
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-cord_numint64_tin
-Order of polynomials
-
-
-
-dim_cord_vectint64_tin
-dimension of cord full table
-
-
-
-lkpm_combined_indexint64_t[4][dim_cord_vect]out
-Full list of combined indices
-
-
-
-
-
-
integer function qmckl_compute_lkpm_combined_index_f( &
- context, cord_num, dim_cord_vect, lkpm_combined_index) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: cord_num
- integer *8 , intent (in) :: dim_cord_vect
- integer *8 , intent (out) :: lkpm_combined_index(dim_cord_vect, 4)
- double precision :: x
- integer *8 :: i, a, k, l, kk, p, lmax, m
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (cord_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (dim_cord_vect <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
-
- kk = 0
- do p = 2, cord_num
- do k = p - 1, 0, -1
- if (k .ne. 0) then
- lmax = p - k
- else
- lmax = p - k - 2
- end if
- do l = lmax, 0, -1
- if (iand (p - k - l, 1_8) .eq. 1) cycle
- m = (p - k - l)/2
- kk = kk + 1
- lkpm_combined_index(kk, 1) = l
- lkpm_combined_index(kk, 2) = k
- lkpm_combined_index(kk, 3) = p
- lkpm_combined_index(kk, 4) = m
- end do
- end do
- end do
-
-end function qmckl_compute_lkpm_combined_index_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_lkpm_combined_index (
- const qmckl_context context ,
- const int64_t cord_num ,
- const int64_t dim_cord_vect ,
- int64_t * const lkpm_combined_index ) {
-
- int kk , lmax , m ;
-
- if (context == QMCKL_NULL_CONTEXT) {
- return QMCKL_INVALID_CONTEXT;
- }
-
- if (cord_num <= 0) {
- return QMCKL_INVALID_ARG_2;
- }
-
- if (dim_cord_vect <= 0) {
- return QMCKL_INVALID_ARG_3;
- }
-
-/*
-*/
- kk = 0;
- for (int p = 2; p <= cord_num; ++p) {
- for (int k =(p-1); k >= 0; --k) {
- if (k != 0) {
- lmax = p - k;
- } else {
- lmax = p - k - 2;
- }
- for (int l =lmax; l >= 0; --l) {
- if (((p - k - l) & 1) == 1) continue ;
- m = (p - k - l)/2;
- lkpm_combined_index[kk ] = l;
- lkpm_combined_index[kk + dim_cord_vect] = k;
- lkpm_combined_index[kk + 2*dim_cord_vect] = p;
- lkpm_combined_index[kk + 3*dim_cord_vect] = m;
- kk = kk + 1;
- }
- }
- }
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
-
3.14.5 Compute tmpc
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-cord_numint64_tin
-Order of polynomials
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-nucl_numint64_tin
-Number of nucleii
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-een_rescaled_edouble[walk_num][0:cord_num][elec_num][elec_num]in
-Electron-electron rescaled factor
-
-
-
-een_rescaled_ndouble[walk_num][0:cord_num][nucl_num][elec_num]in
-Electron-nucleus rescaled factor
-
-
-
-tmp_cdouble[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]out
-vector of non-zero coefficients
-
-
-
-
-
-
qmckl_exit_code qmckl_compute_tmp_c (const qmckl_context context ,
- const int64_t cord_num ,
- const int64_t elec_num ,
- const int64_t nucl_num ,
- const int64_t walk_num ,
- const double * een_rescaled_e ,
- const double * een_rescaled_n ,
- double * const tmp_c )
-{
-#ifdef HAVE_HPC
- return qmckl_compute_tmp_c_hpc(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c);
-#else
- return qmckl_compute_tmp_c_doc(context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e, een_rescaled_n, tmp_c);
-#endif
-}
-
-
-
-
-
integer function qmckl_compute_tmp_c_doc_f( &
- context, cord_num, elec_num, nucl_num, &
- walk_num, een_rescaled_e, een_rescaled_n, tmp_c) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: cord_num
- integer *8 , intent (in) :: elec_num
- integer *8 , intent (in) :: nucl_num
- integer *8 , intent (in) :: walk_num
- double precision , intent (in) :: een_rescaled_e(elec_num, elec_num, 0:cord_num, walk_num)
- double precision , intent (in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
- double precision , intent (out) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
- double precision :: x
- integer *8 :: i, j, a, l, kk, p, lmax, nw
- character :: TransA, TransB
- double precision :: alpha, beta
- integer *8 :: M, N, K, LDA, LDB, LDC
-
- TransA = 'N'
- TransB = 'N'
- alpha = 1.0d0
- beta = 0.0d0
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (cord_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (nucl_num <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- M = elec_num
- N = nucl_num*(cord_num + 1)
- K = elec_num
- LDA = size (een_rescaled_e,1)
- LDB = size (een_rescaled_n,1)
- LDC = size (tmp_c,1)
-
- do nw=1, walk_num
- do i=0, cord_num-1
- info = qmckl_dgemm(context, TransA, TransB, M, N, K, alpha, &
- een_rescaled_e(1,1,i,nw),LDA*1_8, &
- een_rescaled_n(1,1,0,nw),LDB*1_8, &
- beta, &
- tmp_c(1,1,0,i,nw),LDC)
- end do
- end do
-
-end function qmckl_compute_tmp_c_doc_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_tmp_c_doc (
- const qmckl_context context ,
- const int64_t cord_num ,
- const int64_t elec_num ,
- const int64_t nucl_num ,
- const int64_t walk_num ,
- const double * een_rescaled_e ,
- const double * een_rescaled_n ,
- double * const tmp_c );
-
-
-
-
-
-
-
-
3.14.6 Compute dtmpc
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-cord_numint64_tin
-Order of polynomials
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-nucl_numint64_tin
-Number of nucleii
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-een_rescaled_e_deriv_edouble[walk_num][0:cord_num][elec_num][4][elec_num]in
-Electron-electron rescaled factor derivatives
-
-
-
-een_rescaled_ndouble[walk_num][0:cord_num][nucl_num][elec_num]in
-Electron-nucleus rescaled factor
-
-
-
-dtmp_cdouble[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]out
-vector of non-zero coefficients
-
-
-
-
-
-
-
qmckl_exit_code
-qmckl_compute_dtmp_c (const qmckl_context context ,
- const int64_t cord_num ,
- const int64_t elec_num ,
- const int64_t nucl_num ,
- const int64_t walk_num ,
- const double * een_rescaled_e_deriv_e ,
- const double * een_rescaled_n ,
- double * const dtmp_c )
-{
-#ifdef HAVE_HPC
- return qmckl_compute_dtmp_c_hpc (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e,
- een_rescaled_n, dtmp_c );
-#else
- return qmckl_compute_dtmp_c_doc (context, cord_num, elec_num, nucl_num, walk_num, een_rescaled_e_deriv_e,
- een_rescaled_n, dtmp_c );
-#endif
-}
-
-
-
-
-
integer function qmckl_compute_dtmp_c_doc_f( &
- context, cord_num, elec_num, nucl_num, &
- walk_num, een_rescaled_e_deriv_e, een_rescaled_n, dtmp_c) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: cord_num
- integer *8 , intent (in) :: elec_num
- integer *8 , intent (in) :: nucl_num
- integer *8 , intent (in) :: walk_num
- double precision , intent (in) :: een_rescaled_e_deriv_e(elec_num, 4, elec_num, 0:cord_num, walk_num)
- double precision , intent (in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
- double precision , intent (out) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
- double precision :: x
- integer *8 :: i, j, a, l, kk, p, lmax, nw, ii
- character :: TransA, TransB
- double precision :: alpha, beta
- integer *8 :: M, N, K, LDA, LDB, LDC
-
- TransA = 'N'
- TransB = 'N'
- alpha = 1.0d0
- beta = 0.0d0
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (cord_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (nucl_num <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- M = 4*elec_num
- N = nucl_num*(cord_num + 1)
- K = elec_num
- LDA = 4*size (een_rescaled_e_deriv_e,1)
- LDB = size (een_rescaled_n,1)
- LDC = 4*size (dtmp_c,1)
-
- do nw=1, walk_num
- do i=0, cord_num-1
- info = qmckl_dgemm(context,TransA, TransB, M, N, K, alpha, &
- een_rescaled_e_deriv_e(1,1,1,i,nw),LDA*1_8, &
- een_rescaled_n(1,1,0,nw),LDB*1_8, &
- beta, &
- dtmp_c(1,1,1,0,i,nw),LDC)
- end do
- end do
-
-end function qmckl_compute_dtmp_c_doc_f
-
-
-
-
-
-
-
3.14.7 Test
-
-
-
assert (qmckl_electron_provided (context ));
-
-double tmp_c [walk_num][cord_num][cord_num+1][nucl_num][elec_num];
-rc = qmckl_get_jastrow_tmp_c(context, &(tmp_c[0][0][0][0][0]));
-
-double dtmp_c [walk_num][cord_num][cord_num+1][nucl_num][4][elec_num];
-rc = qmckl_get_jastrow_dtmp_c(context, &(dtmp_c[0][0][0][0][0][0]));
-
-printf("%e\n%e\n" , tmp_c[0][0][1][0][0], 2.7083473948352403);
-assert (fabs(tmp_c [0][0][1][0][0] - 2.7083473948352403) < 1e-12);
-
-printf("%e\n%e\n" , dtmp_c[0][1][0][0][0][0],0.237440520852232);
-assert (fabs(dtmp_c [0][1][0][0][0][0] - 0.237440520852232) < 1e-12);
-
-
-
-
-
-
-
-
3.15 Electron-electron-nucleus Jastrow \(f_{een}\)
-
-
-Calculate the electron-electron-nuclear three-body jastrow component factor_een
-using the above prepared tables.
-
-
-
-TODO: write equations.
-
-
-
-
-
3.15.1 Get
-
-
-
qmckl_exit_code
-qmckl_get_jastrow_factor_een (qmckl_context context ,
- double * const factor_een ,
- const int64_t size_max );
-
-
-
-
-
-
-
3.15.2 Compute naive
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-nucl_numint64_tin
-Number of nucleii
-
-
-
-cord_numint64_tin
-order of polynomials
-
-
-
-dim_cord_vectint64_tin
-dimension of full coefficient vector
-
-
-
-cord_vect_fulldouble[dim_cord_vect][nucl_num]in
-full coefficient vector
-
-
-
-lkpm_combined_indexint64_t[4][dim_cord_vect]in
-combined indices
-
-
-
-een_rescaled_edouble[walk_num][elec_num][elec_num][0:cord_num]in
-Electron-nucleus rescaled
-
-
-
-een_rescaled_ndouble[walk_num][elec_num][nucl_num][0:cord_num]in
-Electron-nucleus rescaled factor
-
-
-
-factor_eendouble[walk_num]out
-Electron-nucleus jastrow
-
-
-
-
-
-
integer function qmckl_compute_factor_een_naive_f( &
- context, walk_num, elec_num, nucl_num, cord_num,&
- dim_cord_vect, cord_vect_full, lkpm_combined_index, &
- een_rescaled_e, een_rescaled_n, factor_een) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: walk_num, elec_num, cord_num, nucl_num, dim_cord_vect
- integer *8 , intent (in) :: lkpm_combined_index(dim_cord_vect,4)
- double precision , intent (in) :: cord_vect_full(nucl_num, dim_cord_vect)
- double precision , intent (in) :: een_rescaled_e(0:cord_num, elec_num, elec_num, walk_num)
- double precision , intent (in) :: een_rescaled_n(0:cord_num, nucl_num, elec_num, walk_num)
- double precision , intent (out) :: factor_een(walk_num)
-
- integer *8 :: i, a, j, l, k, p, m, n, nw
- double precision :: accu, accu2, cn
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (nucl_num <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- if (cord_num <= 0) then
- info = QMCKL_INVALID_ARG_5
- return
- endif
-
- factor_een = 0.0d0
-
- do nw =1, walk_num
- do n = 1, dim_cord_vect
- l = lkpm_combined_index(n, 1)
- k = lkpm_combined_index(n, 2)
- p = lkpm_combined_index(n, 3)
- m = lkpm_combined_index(n, 4)
-
- do a = 1, nucl_num
- accu2 = 0.0d0
- cn = cord_vect_full(a, n)
- do j = 1, elec_num
- accu = 0.0d0
- do i = 1, elec_num
- accu = accu + een_rescaled_e(k,i,j,nw) * &
- een_rescaled_n(m,a,i,nw)
- !if(nw .eq. 1) then
- ! print *,l,k,p,m,j,i,een_rescaled_e(k,i,j,nw), een_rescaled_n(m,a,i,nw), accu
- !endif
- end do
- accu2 = accu2 + accu * een_rescaled_n(m + l,a,j,nw)
- !print *, l,m,nw,accu, accu2, een_rescaled_n(m + l, a, j, nw), cn, factor_een(nw)
- end do
- factor_een(nw) = factor_een(nw) + accu2 * cn
- end do
- end do
- end do
-
-end function qmckl_compute_factor_een_naive_f
-
-
-
-
-
-
-
3.15.3 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-nucl_numint64_tin
-Number of nucleii
-
-
-
-cord_numint64_tin
-order of polynomials
-
-
-
-dim_cord_vectint64_tin
-dimension of full coefficient vector
-
-
-
-cord_vect_fulldouble[dim_cord_vect][nucl_num]in
-full coefficient vector
-
-
-
-lkpm_combined_indexint64_t[4][dim_cord_vect]in
-combined indices
-
-
-
-tmp_cdouble[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]vector of non-zero coefficients
-
-
-
-
-een_rescaled_ndouble[walk_num][0:cord_num][nucl_num][elec_num]in
-Electron-nucleus rescaled factor
-
-
-
-factor_eendouble[walk_num]out
-Electron-nucleus jastrow
-
-
-
-
-
-
integer function qmckl_compute_factor_een_f( &
- context, walk_num, elec_num, nucl_num, cord_num, &
- dim_cord_vect, cord_vect_full, lkpm_combined_index, &
- tmp_c, een_rescaled_n, factor_een) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: walk_num, elec_num, cord_num, nucl_num, dim_cord_vect
- integer *8 , intent (in) :: lkpm_combined_index(dim_cord_vect,4)
- double precision , intent (in) :: cord_vect_full(nucl_num, dim_cord_vect)
- double precision , intent (in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
- double precision , intent (in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
- double precision , intent (out) :: factor_een(walk_num)
-
- integer *8 :: i, a, j, l, k, p, m, n, nw
- double precision :: accu, accu2, cn
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (nucl_num <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- if (cord_num <= 0) then
- info = QMCKL_INVALID_ARG_5
- return
- endif
-
- factor_een = 0.0d0
-
- do nw =1, walk_num
- do n = 1, dim_cord_vect
- l = lkpm_combined_index(n, 1)
- k = lkpm_combined_index(n, 2)
- p = lkpm_combined_index(n, 3)
- m = lkpm_combined_index(n, 4)
-
- do a = 1, nucl_num
- cn = cord_vect_full(a, n)
- if (cn == 0.d0) cycle
-
- accu = 0.0d0
- do j = 1, elec_num
- accu = accu + een_rescaled_n(j,a,m,nw) * tmp_c(j,a,m+l,k,nw)
- end do
- factor_een(nw) = factor_een(nw) + accu * cn
- end do
- end do
- end do
-
-end function qmckl_compute_factor_een_f
-
-
-
-
-
-
-
3.15.4 Test
-
-
-
/* Check if Jastrow is properly initialized */
-assert (qmckl_jastrow_provided (context ));
-
-double factor_een [walk_num];
-rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]),walk_num);
-
-assert (fabs(factor_een [0] + 0.37407972141304213) < 1e-12);
-
-
-
-
-
-
-
-
3.16 Electron-electron-nucleus Jastrow \(f_{een}\) derivative
-
-
-Calculate the electron-electron-nuclear three-body jastrow component factor_een_deriv_e
-using the above prepared tables.
-
-
-
-TODO: write equations.
-
-
-
-
-
3.16.1 Get
-
-
-
qmckl_exit_code
-qmckl_get_jastrow_factor_een_deriv_e (qmckl_context context ,
- double * const factor_een_deriv_e ,
- const int64_t size_max );
-
-
-
-
-
-
-
3.16.2 Compute Naive
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-nucl_numint64_tin
-Number of nucleii
-
-
-
-cord_numint64_tin
-order of polynomials
-
-
-
-dim_cord_vectint64_tin
-dimension of full coefficient vector
-
-
-
-cord_vect_fulldouble[dim_cord_vect][nucl_num]in
-full coefficient vector
-
-
-
-lkpm_combined_indexint64_t[4][dim_cord_vect]in
-combined indices
-
-
-
-een_rescaled_edouble[walk_num][elec_num][elec_num][0:cord_num]in
-Electron-nucleus rescaled
-
-
-
-een_rescaled_ndouble[walk_num][elec_num][nucl_num][0:cord_num]in
-Electron-nucleus rescaled factor
-
-
-
-een_rescaled_e_deriv_edouble[walk_num][elec_num][4][elec_num][0:cord_num]in
-Electron-nucleus rescaled
-
-
-
-een_rescaled_n_deriv_edouble[walk_num][elec_num][4][nucl_num][0:cord_num]in
-Electron-nucleus rescaled factor
-
-
-
-factor_een_deriv_edouble[walk_num][4][elec_num]out
-Electron-nucleus jastrow
-
-
-
-
-
-
integer function qmckl_compute_factor_een_deriv_e_naive_f( &
- context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, &
- cord_vect_full, lkpm_combined_index, een_rescaled_e, een_rescaled_n, &
- een_rescaled_e_deriv_e, een_rescaled_n_deriv_e, factor_een_deriv_e)&
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: walk_num, elec_num, cord_num, nucl_num, dim_cord_vect
- integer *8 , intent (in) :: lkpm_combined_index(dim_cord_vect, 4)
- double precision , intent (in) :: cord_vect_full(nucl_num, dim_cord_vect)
- double precision , intent (in) :: een_rescaled_e(0:cord_num, elec_num, elec_num, walk_num)
- double precision , intent (in) :: een_rescaled_n(0:cord_num, nucl_num, elec_num, walk_num)
- double precision , intent (in) :: een_rescaled_e_deriv_e(0:cord_num, elec_num, 4, elec_num, walk_num)
- double precision , intent (in) :: een_rescaled_n_deriv_e(0:cord_num, nucl_num, 4, elec_num, walk_num)
- double precision , intent (out) :: factor_een_deriv_e(elec_num, 4, walk_num)
-
- integer *8 :: i, a, j, l, k, p, m, n, nw
- double precision :: accu, accu2, cn
- double precision :: daccu(1:4), daccu2(1:4)
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (nucl_num <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- if (cord_num <= 0) then
- info = QMCKL_INVALID_ARG_5
- return
- endif
-
- factor_een_deriv_e = 0.0d0
-
- do nw =1, walk_num
- do n = 1, dim_cord_vect
- l = lkpm_combined_index(n, 1)
- k = lkpm_combined_index(n, 2)
- p = lkpm_combined_index(n, 3)
- m = lkpm_combined_index(n, 4)
-
- do a = 1, nucl_num
- cn = cord_vect_full(a, n)
- do j = 1, elec_num
- accu = 0.0d0
- accu2 = 0.0d0
- daccu = 0.0d0
- daccu2 = 0.0d0
- do i = 1, elec_num
- accu = accu + een_rescaled_e(k, i, j, nw) * &
- een_rescaled_n(m, a, i, nw)
- accu2 = accu2 + een_rescaled_e(k, i, j, nw) * &
- een_rescaled_n(m + l, a, i, nw)
- daccu(1:4) = daccu(1:4) + een_rescaled_e_deriv_e(k, j, 1:4, i, nw) * &
- een_rescaled_n(m, a, i, nw)
- daccu2(1:4) = daccu2(1:4) + een_rescaled_e_deriv_e(k, j, 1:4, i, nw) * &
- een_rescaled_n(m + l, a, i, nw)
- end do
- factor_een_deriv_e(j, 1:4, nw) = factor_een_deriv_e(j, 1:4, nw) + &
- (accu * een_rescaled_n_deriv_e(m + l, a, 1:4, j, nw) &
- + daccu(1:4) * een_rescaled_n(m + l, a, j, nw) &
- + daccu2(1:4) * een_rescaled_n(m, a, j, nw) &
- + accu2 * een_rescaled_n_deriv_e(m, a, 1:4, j, nw)) * cn
-
- factor_een_deriv_e(j, 4, nw) = factor_een_deriv_e(j, 4, nw) + 2.0d0 * ( &
- daccu (1) * een_rescaled_n_deriv_e(m + l, a, 1, j, nw) + &
- daccu (2) * een_rescaled_n_deriv_e(m + l, a, 2, j, nw) + &
- daccu (3) * een_rescaled_n_deriv_e(m + l, a, 3, j, nw) + &
- daccu2(1) * een_rescaled_n_deriv_e(m, a, 1, j, nw ) + &
- daccu2(2) * een_rescaled_n_deriv_e(m, a, 2, j, nw ) + &
- daccu2(3) * een_rescaled_n_deriv_e(m, a, 3, j, nw ) ) * cn
-
- end do
- end do
- end do
- end do
-
-end function qmckl_compute_factor_een_deriv_e_naive_f
-
-
-
-
-
-
-
3.16.3 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-walk_numint64_tin
-Number of walkers
-
-
-
-elec_numint64_tin
-Number of electrons
-
-
-
-nucl_numint64_tin
-Number of nucleii
-
-
-
-cord_numint64_tin
-order of polynomials
-
-
-
-dim_cord_vectint64_tin
-dimension of full coefficient vector
-
-
-
-cord_vect_fulldouble[dim_cord_vect][nucl_num]in
-full coefficient vector
-
-
-
-lkpm_combined_indexint64_t[4][dim_cord_vect]in
-combined indices
-
-
-
-tmp_cdouble[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]in
-Temporary intermediate tensor
-
-
-
-dtmp_cdouble[walk_num][0:cord_num-1][0:cord_num][nucl_num][4][elec_num]in
-vector of non-zero coefficients
-
-
-
-een_rescaled_ndouble[walk_num][0:cord_num][nucl_num][elec_num]in
-Electron-nucleus rescaled factor
-
-
-
-een_rescaled_n_deriv_edouble[walk_num][0:cord_num][nucl_num][4][elec_num]in
-Derivative of Electron-nucleus rescaled factor
-
-
-
-factor_een_deriv_edouble[walk_num][4][elec_num]out
-Derivative of Electron-nucleus jastrow
-
-
-
-
-
-
-
integer function qmckl_compute_factor_een_deriv_e_f( &
- context, walk_num, elec_num, nucl_num, &
- cord_num, dim_cord_vect, cord_vect_full, lkpm_combined_index, &
- tmp_c, dtmp_c, een_rescaled_n, een_rescaled_n_deriv_e, factor_een_deriv_e)&
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: walk_num, elec_num, cord_num, nucl_num, dim_cord_vect
- integer *8 , intent (in) :: lkpm_combined_index(dim_cord_vect,4)
- double precision , intent (in) :: cord_vect_full(nucl_num, dim_cord_vect)
- double precision , intent (in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
- double precision , intent (in) :: dtmp_c(elec_num, 4, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
- double precision , intent (in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
- double precision , intent (in) :: een_rescaled_n_deriv_e(elec_num, 4, nucl_num, 0:cord_num, walk_num)
- double precision , intent (out) :: factor_een_deriv_e(elec_num,4,walk_num)
-
- integer *8 :: i, a, j, l, k, p, m, n, nw, ii
- double precision :: accu, accu2, cn
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (nucl_num <= 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- if (cord_num <= 0) then
- info = QMCKL_INVALID_ARG_5
- return
- endif
-
- factor_een_deriv_e = 0.0d0
-
- do nw =1, walk_num
- do n = 1, dim_cord_vect
- l = lkpm_combined_index(n, 1)
- k = lkpm_combined_index(n, 2)
- p = lkpm_combined_index(n, 3)
- m = lkpm_combined_index(n, 4)
-
- do a = 1, nucl_num
- cn = cord_vect_full(a, n)
- if (cn == 0.d0) cycle
-
- do ii = 1, 4
- do j = 1, elec_num
- factor_een_deriv_e(j,ii,nw) = factor_een_deriv_e(j,ii,nw) + (&
- tmp_c(j,a,m,k,nw) * een_rescaled_n_deriv_e(j,ii,a,m+l,nw) + &
- (dtmp_c(j,ii,a,m,k,nw)) * een_rescaled_n(j,a,m+l,nw) + &
- (dtmp_c(j,ii,a,m+l,k,nw)) * een_rescaled_n(j,a,m ,nw) + &
- tmp_c(j,a,m+l,k,nw) * een_rescaled_n_deriv_e(j,ii,a,m,nw) &
- ) * cn
- end do
- end do
-
- cn = cn + cn
- do j = 1, elec_num
- factor_een_deriv_e(j,4,nw) = factor_een_deriv_e(j,4,nw) + (&
- (dtmp_c(j,1,a,m ,k,nw)) * een_rescaled_n_deriv_e(j,1,a,m+l,nw) + &
- (dtmp_c(j,2,a,m ,k,nw)) * een_rescaled_n_deriv_e(j,2,a,m+l,nw) + &
- (dtmp_c(j,3,a,m ,k,nw)) * een_rescaled_n_deriv_e(j,3,a,m+l,nw) + &
- (dtmp_c(j,1,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,1,a,m ,nw) + &
- (dtmp_c(j,2,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,2,a,m ,nw) + &
- (dtmp_c(j,3,a,m+l,k,nw)) * een_rescaled_n_deriv_e(j,3,a,m ,nw) &
- ) * cn
- end do
- end do
- end do
- end do
-
-end function qmckl_compute_factor_een_deriv_e_f
-
-
-
-
-
-
-
3.16.4 Test
-
-
-
/* Check if Jastrow is properly initialized */
-assert (qmckl_jastrow_provided (context ));
-
-double factor_een_deriv_e [4][walk_num][elec_num];
-rc = qmckl_get_jastrow_factor_een_deriv_e(context, &(factor_een_deriv_e[0][0][0]),4*walk_num*elec_num);
-
-assert (fabs(factor_een_deriv_e [0][0][0] + 0.0005481671107226865) < 1e-12);
-
-
-
-
-
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
Local Energy
-
-
Local Energy
-
-
-
-
1 Context
-
-
-The following arrays are stored in the context:
-
-
-
-
-
-Computed data:
-
-
-
-
-
-
-
-
-
-e_kin[walk_num]total kinetic energy
-
-
-
-e_pot[walk_num]total potential energy
-
-
-
-e_local[walk_num]local energy
-
-
-
-r_drift[3][walk_num][elec_num]The drift vector
-
-
-
-y_move[3][walk_num]The diffusion move
-
-
-
-accep_prob[walk_num]The acceptance probability
-
-
-
-
-
-
-
1.1 Data structure
-
-
-
typedef struct qmckl_local_energy_struct {
- double * e_kin ;
- double * e_pot ;
- double * e_local ;
- double * accep_prob ;
- double * r_drift ;
- double * y_move ;
- uint64_t e_kin_date ;
- uint64_t e_pot_date ;
- uint64_t e_local_date ;
- uint64_t accep_prob_date ;
- uint64_t r_drift_date ;
- uint64_t y_move_date ;
-
- int32_t uninitialized ;
- bool provided ;
-} qmckl_local_energy_struct ;
-
-
-
-
-The uninitialized integer contains one bit set to one for each
-initialization function which has not been called. It becomes equal
-to zero after all initialization functions have been called. The
-struct is then initialized and provided == true.
-Some values are initialized by default, and are not concerned by
-this mechanism.
-
-
-
-
-
-
-
2 Computation
-
-
-
-
2.1 Kinetic energy
-
-
-Where the kinetic energy is given as:
-
-
-
-\[
-KE = -\frac{1}{2}\frac{\bigtriangleup \Psi}{\Psi}
-\]
-
-
-
-The laplacian of the wavefunction in the single-determinant
-case is given as follows:
-
-
-
-\[
-\frac{\bigtriangleup \Psi(r)}{\Psi(r)} = \sum_{j=1}^{N_e} \bigtriangleup \Phi_j(r_i) D_{ji}^{-1}(r)
-\]
-
-
-
-
-
2.1.1 Get
-
-
-
qmckl_exit_code qmckl_get_kinetic_energy (qmckl_context context , double * const kinetic_energy );
-
-
-
-
-
-
-
2.1.2 Provide
-
-
-
2.1.3 Compute kinetic enregy
-
-
-
-
-
-
-
-
-qmckl_contextcontextin
-Global state
-
-
-
-int64_twalk_numin
-Number of walkers
-
-
-
-int64_tdet_num_alphain
-Number of determinants
-
-
-
-int64_tdet_num_betain
-Number of determinants
-
-
-
-int64_talpha_numin
-Number of electrons
-
-
-
-int64_tbeta_numin
-Number of electrons
-
-
-
-int64_telec_numin
-Number of electrons
-
-
-
-int64_tmo_index_alpha[det_num_alpha][walk_num][alpha_num]in
-MO indices for electrons
-
-
-
-int64_tmo_index_beta[det_num_beta][walk_num][beta_num]in
-MO indices for electrons
-
-
-
-int64_tmo_numin
-Number of MOs
-
-
-
-doublemo_vgl[5][elec_num][mo_num]in
-Value, gradients and Laplacian of the MOs
-
-
-
-doubledet_value_alpha[det_num_alpha][walk_num]in
-Det of wavefunction
-
-
-
-doubledet_value_beta[det_num_beta][walk_num]in
-Det of wavefunction
-
-
-
-doubledet_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]in
-Value, gradients and Laplacian of the Det
-
-
-
-doubledet_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]in
-Value, gradients and Laplacian of the Det
-
-
-
-doublee_kin[walk_num]out
-Kinetic energy
-
-
-
-
-
-
integer function qmckl_compute_kinetic_energy_f(context, walk_num, &
- det_num_alpha, det_num_beta, alpha_num, beta_num, elec_num, mo_index_alpha, mo_index_beta, &
- mo_num, mo_vgl, det_value_alpha, det_value_beta, det_inv_matrix_alpha, det_inv_matrix_beta, e_kin) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context) , intent (in) :: context
- integer *8, intent (in) :: walk_num
- integer *8, intent (in) :: det_num_alpha
- integer *8, intent (in) :: det_num_beta
- integer *8, intent (in) :: alpha_num
- integer *8, intent (in) :: beta_num
- integer *8, intent (in) :: elec_num
- integer *8, intent (in) :: mo_num
- integer *8, intent (in) :: mo_index_alpha(alpha_num, walk_num, det_num_alpha)
- integer *8, intent (in) :: mo_index_beta(beta_num, walk_num, det_num_beta)
- double precision , intent (in) :: mo_vgl(mo_num, elec_num, 5)
- double precision , intent (in) :: det_value_alpha(walk_num, det_num_alpha)
- double precision , intent (in) :: det_value_beta(walk_num, det_num_beta)
- double precision , intent (in) :: det_inv_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)
- double precision , intent (in) :: det_inv_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)
- double precision , intent (inout) :: e_kin(walk_num)
- double precision :: tmp_e
- integer *8 :: idet, iwalk, ielec, mo_id, imo
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (alpha_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (beta_num < 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_5
- return
- endif
-
- e_kin = 0.0d0
- do idet = 1, det_num_alpha
- do iwalk = 1, walk_num
- ! Alpha part
- do imo = 1, alpha_num
- do ielec = 1, alpha_num
- mo_id = mo_index_alpha(imo, iwalk, idet)
- e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * &
- mo_vgl(mo_id, ielec, 5)
- end do
- end do
- ! Beta part
- do imo = 1, beta_num
- do ielec = 1, beta_num
- mo_id = mo_index_beta(imo, iwalk, idet)
- e_kin(iwalk) = e_kin(iwalk) - 0.5d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * &
- mo_vgl(mo_id, alpha_num + ielec, 5)
- end do
- end do
- end do
- end do
-
-end function qmckl_compute_kinetic_energy_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_kinetic_energy (
- const context qmckl_context ,
- const walk_num int64_t ,
- const det_num_alpha int64_t ,
- const det_num_beta int64_t ,
- const alpha_num int64_t ,
- const beta_num int64_t ,
- const elec_num int64_t ,
- const mo_index_alpha * int64_t ,
- const mo_index_beta * int64_t ,
- const mo_num int64_t ,
- const mo_vgl * double ,
- const det_value_alpha * double ,
- const det_value_beta * double ,
- const det_inv_matrix_alpha * double ,
- const det_inv_matrix_beta * double ,
- e_kin * const double );
-
-
-
-
-
-
-
2.1.4 Test
-
-
-
2.2 Potential energy
-
-
-The potential energy is the sum of all the following terms
-
-
-
-\[
-PE = \mathcal{V}_{ee} + \mathcal{V}_{en} + \mathcal{V}_{nn}
-\]
-
-
-
-The potential for is calculated as the sum of single electron
-contributions.
-
-
-
-\[
-\mathcal{V}_{ee} = \sum_{i=1}^{N_e}\sum_{j
-
-
-\[
-\mathcal{V}_{en} = - \sum_{i=1}^{N_e}\sum_{A=1}^{N_n}\frac{Z_A}{r_{iA}}
-\]
-
-
-
-\[
-\mathcal{V}_{nn} = \sum_{A=1}^{N_n}\sum_{B
-
-
-
-
2.2.1 Get
-
-
-
qmckl_exit_code qmckl_get_potential_energy (qmckl_context context , double * const potential_energy );
-
-
-
-
-
-
-
2.2.2 Provide
-
-
-
2.2.3 Compute potential enregy
-
-
-
-
-
-
-
-
-qmckl_contextcontextin
-Global state
-
-
-
-int64_twalk_numin
-Number of walkers
-
-
-
-int64_telec_numin
-Number of electrons
-
-
-
-int64_tnucl_numin
-Number of MOs
-
-
-
-doubleee_potential[walk_num]in
-ee potential
-
-
-
-doubleen_potential[walk_num]in
-en potential
-
-
-
-doublerepulsionin
-en potential
-
-
-
-doublee_pot[walk_num]out
-Potential energy
-
-
-
-
-
-
integer function qmckl_compute_potential_energy_f(context, walk_num, &
- elec_num, nucl_num, ee_potential, en_potential, repulsion, e_pot) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context) , intent (in) :: context
- integer *8, intent (in) :: walk_num
- integer *8, intent (in) :: elec_num
- integer *8, intent (in) :: nucl_num
- double precision , intent (in) :: ee_potential(walk_num)
- double precision , intent (in) :: en_potential(walk_num)
- double precision , intent (in) :: repulsion
- double precision , intent (inout) :: e_pot(walk_num)
- integer *8 :: idet, iwalk, ielec, mo_id, imo
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- do iwalk = 1, walk_num
- e_pot(iwalk) = ee_potential(iwalk) + en_potential(iwalk) + repulsion
- end do
-
-end function qmckl_compute_potential_energy_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_potential_energy (
- const context qmckl_context ,
- const walk_num int64_t ,
- const elec_num int64_t ,
- const nucl_num int64_t ,
- const ee_potential * double ,
- const en_potential * double ,
- const repulsion double ,
- e_pot * const double );
-
-
-
-
-
-
-
2.2.4 Test
-
-
-
2.3 Local energy
-
-
-The local energy is the sum of kinetic and potential energies.
-
-
-
-\[
-E_L = KE + PE
-\]
-
-
-
-
-
-
2.3.1 Get
-
-
-
qmckl_exit_code qmckl_get_local_energy (qmckl_context context , double * const local_energy , const int64_t size_max );
-
-
-
-
-
-
-
2.3.2 Provide
-
-
-
2.3.3 Compute local enregy
-
-
-
-
-
-
-
-
-qmckl_contextcontextin
-Global state
-
-
-
-int64_twalk_numin
-Number of walkers
-
-
-
-doublee_kin[walk_num]in
-e kinetic
-
-
-
-doublee_pot[walk_num]in
-e potential
-
-
-
-doublee_local[walk_num]out
-local energy
-
-
-
-
-
-
integer function qmckl_compute_local_energy_f(context, walk_num, &
- e_kin, e_pot, e_local) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context) , intent (in) :: context
- integer *8, intent (in) :: walk_num
- double precision , intent (in) :: e_kin(walk_num)
- double precision , intent (in) :: e_pot(walk_num)
- double precision , intent (inout) :: e_local(walk_num)
- integer *8 :: idet, iwalk, ielec, mo_id, imo
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- e_local = 0.0d0
- do iwalk = 1, walk_num
- e_local(iwalk) = e_local(iwalk) + e_kin(iwalk) + e_pot(iwalk)
- end do
-
-end function qmckl_compute_local_energy_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_local_energy (
- const context qmckl_context ,
- const walk_num int64_t ,
- const e_kin * double ,
- const e_pot * double ,
- e_local * const double );
-
-
-
-
-
-
-
2.3.4 Test
-
-
-
2.4 Drift vector
-
-
-The drift vector is calculated as the ration of the gradient
-with the determinant of the wavefunction.
-
-
-
-\[
-\mathbf{F} = 2 \frac{\nabla \Psi}{\Psi}
-\]
-
-
-
-
-
2.4.1 Get
-
-
-
qmckl_exit_code qmckl_get_drift_vector (qmckl_context context , double * const drift_vector );
-
-
-
-
-
-
-
2.4.2 Provide
-
-
-
2.4.3 Compute drift vector
-
-
-
-
-
-
-
-
-qmckl_contextcontextin
-Global state
-
-
-
-int64_twalk_numin
-Number of walkers
-
-
-
-int64_tdet_num_alphain
-Number of determinants
-
-
-
-int64_tdet_num_betain
-Number of determinants
-
-
-
-int64_talpha_numin
-Number of electrons
-
-
-
-int64_tbeta_numin
-Number of electrons
-
-
-
-int64_telec_numin
-Number of electrons
-
-
-
-int64_tmo_index_alpha[det_num_alpha][walk_num][alpha_num]in
-MO indices for electrons
-
-
-
-int64_tmo_index_beta[det_num_beta][walk_num][beta_num]in
-MO indices for electrons
-
-
-
-int64_tmo_numin
-Number of MOs
-
-
-
-doublemo_vgl[5][elec_num][mo_num]in
-Value, gradients and Laplacian of the MOs
-
-
-
-doubledet_inv_matrix_alpha[det_num_alpha][walk_num][alpha_num][alpha_num]in
-Value, gradients and Laplacian of the Det
-
-
-
-doubledet_inv_matrix_beta[det_num_beta][walk_num][beta_num][beta_num]in
-Value, gradients and Laplacian of the Det
-
-
-
-doubler_drift[walk_num][elec_num][3]out
-Kinetic energy
-
-
-
-
-
-
integer function qmckl_compute_drift_vector_f(context, walk_num, &
- det_num_alpha, det_num_beta, alpha_num, beta_num, elec_num, mo_index_alpha, mo_index_beta, &
- mo_num, mo_vgl, det_inv_matrix_alpha, det_inv_matrix_beta, r_drift) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context) , intent (in) :: context
- integer *8, intent (in) :: walk_num
- integer *8, intent (in) :: det_num_alpha
- integer *8, intent (in) :: det_num_beta
- integer *8, intent (in) :: alpha_num
- integer *8, intent (in) :: beta_num
- integer *8, intent (in) :: elec_num
- integer *8, intent (in) :: mo_num
- integer *8, intent (in) :: mo_index_alpha(alpha_num, walk_num, det_num_alpha)
- integer *8, intent (in) :: mo_index_beta(beta_num, walk_num, det_num_beta)
- double precision , intent (in) :: mo_vgl(mo_num, elec_num, 5)
- double precision , intent (in) :: det_inv_matrix_alpha(alpha_num, alpha_num, walk_num, det_num_alpha)
- double precision , intent (in) :: det_inv_matrix_beta(beta_num, beta_num, walk_num, det_num_beta)
- double precision , intent (inout) :: r_drift(3,elec_num,walk_num)
- integer *8 :: idet, iwalk, ielec, mo_id, imo
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (walk_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- if (alpha_num <= 0) then
- info = QMCKL_INVALID_ARG_3
- return
- endif
-
- if (beta_num < 0) then
- info = QMCKL_INVALID_ARG_4
- return
- endif
-
- if (elec_num <= 0) then
- info = QMCKL_INVALID_ARG_5
- return
- endif
-
- r_drift = 0.0d0
- do idet = 1, det_num_alpha
- do iwalk = 1, walk_num
- ! Alpha part
- do imo = 1, alpha_num
- do ielec = 1, alpha_num
- mo_id = mo_index_alpha(imo, iwalk, idet)
- r_drift(1,ielec,iwalk) = r_drift(1,ielec,iwalk) + 2.0d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * &
- mo_vgl(mo_id, ielec, 2)
- r_drift(2,ielec,iwalk) = r_drift(2,ielec,iwalk) + 2.0d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * &
- mo_vgl(mo_id, ielec, 3)
- r_drift(3,ielec,iwalk) = r_drift(3,ielec,iwalk) + 2.0d0 * det_inv_matrix_alpha(imo, ielec, iwalk, idet) * &
- mo_vgl(mo_id, ielec, 4)
- end do
- end do
- ! Beta part
- do imo = 1, beta_num
- do ielec = 1, beta_num
- mo_id = mo_index_beta(imo, iwalk, idet)
- r_drift(1,alpha_num + ielec,iwalk) = r_drift(1,alpha_num + ielec,iwalk) + &
- 2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * &
- mo_vgl(mo_id, alpha_num + ielec, 2)
- r_drift(2,alpha_num + ielec,iwalk) = r_drift(2,alpha_num + ielec,iwalk) + &
- 2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * &
- mo_vgl(mo_id, alpha_num + ielec, 3)
- r_drift(3,alpha_num + ielec,iwalk) = r_drift(3,alpha_num + ielec,iwalk) + &
- 2.0d0 * det_inv_matrix_beta(imo, ielec, iwalk, idet) * &
- mo_vgl(mo_id, alpha_num + ielec, 4)
- end do
- end do
- end do
- end do
-
-end function qmckl_compute_drift_vector_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_drift_vector (
- const context qmckl_context ,
- const walk_num int64_t ,
- const det_num_alpha int64_t ,
- const det_num_beta int64_t ,
- const alpha_num int64_t ,
- const beta_num int64_t ,
- const elec_num int64_t ,
- const mo_index_alpha * int64_t ,
- const mo_index_beta * int64_t ,
- const mo_num int64_t ,
- const mo_vgl * double ,
- const det_inv_matrix_alpha * double ,
- const det_inv_matrix_beta * double ,
- r_drift * const double );
-
-
-
-
-
-
-
2.4.4 Test
-
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
Memory management
-
-
Memory management
-
-
-
-
1 Memory data structure for the context
-
-
-Every time a new block of memory is allocated, the information
-relative to the allocation is stored in a new qmckl_memory_info_struct.
-A qmckl_memory_info_struct contains the pointer to the memory block,
-its size in bytes, and extra implementation-specific information such as
-alignment, pinning, if the memory should be allocated on CPU or GPU
-etc .
-
-
-
-
typedef struct qmckl_memory_info_struct {
- size_t size ;
- void * pointer ;
-} qmckl_memory_info_struct ;
-
-static const qmckl_memory_info_struct qmckl_memory_info_struct_zero =
- {
- .size = (size_t ) 0,
- .pointer = NULL
- };
-
-
-
-
-The memory element of the context is a data structure which
-contains an array of qmckl_memory_info_struct, the size of the
-array, and the number of allocated blocks.
-
-
-
-
typedef struct qmckl_memory_struct {
- size_t n_allocated ;
- size_t array_size ;
- qmckl_memory_info_struct * element ;
-} qmckl_memory_struct ;
-
-
-
-
-
-
-
2 Passing info to allocation routines
-
-
-Passing information to the allocation routine should be done by
-passing an instance of a qmckl_memory_info_struct.
-
-
-
-
-
-
3 Allocation/deallocation functions
-
-
-Memory allocation inside the library should be done with
-qmckl_malloc. It lets the library choose how the memory will be
-allocated, and a pointer is returned to the user. The context is
-passed to let the library store data related to the allocation
-inside the context. In this particular implementation of the library,
-we store a list of allocated pointers so that all the memory can be
-properly freed when the library is de-initialized.
-If the allocation failed, the NULL pointer is returned.
-
-
-
-
void * qmckl_malloc (qmckl_context context ,
- const qmckl_memory_info_struct info );
-
-
-
-
-
void * qmckl_malloc (qmckl_context context , const qmckl_memory_info_struct info ) {
-
- assert (qmckl_context_check(context) != QMCKL_NULL_CONTEXT);
-
- qmckl_context_struct * const ctx = (qmckl_context_struct *) context;
-
- /* Allocate memory and zero it */
-#ifdef HAVE_HPC
- void * pointer = aligned_alloc(64, ((info.size+64) >> 6) << 6 );
-#else
- void * pointer = malloc(info.size);
-#endif
- if (pointer == NULL ) {
- return NULL ;
- }
- memset(pointer, 0, info.size);
-
- qmckl_lock(context);
- {
- /* If qmckl_memory_struct is full, reallocate a larger one */
- if (ctx->memory.n_allocated == ctx->memory.array_size) {
- const size_t old_size = ctx->memory.array_size;
- qmckl_memory_info_struct * new_array = realloc(ctx->memory.element,
- 2L * old_size *
- sizeof (qmckl_memory_info_struct));
- if (new_array == NULL ) {
- qmckl_unlock(context);
- free(pointer);
- return NULL ;
- }
-
- memset( &(new_array[old_size]), 0, old_size * sizeof (qmckl_memory_info_struct) );
- ctx->memory.element = new_array;
- ctx->memory.array_size = 2L * old_size;
- }
-
- /* Find first NULL entry */
- size_t pos = (size_t ) 0;
- while ( pos < ctx->memory.array_size && ctx->memory.element[pos].size > (size_t ) 0) {
- pos += (size_t ) 1;
- }
- assert (ctx->memory.element[pos].size == (size_t ) 0);
-
- /* Copy info at the new location */
- memcpy(&(ctx->memory.element[pos]), &info, sizeof (qmckl_memory_info_struct));
- ctx->memory.element[pos].pointer = pointer;
- ctx->memory.n_allocated += (size_t ) 1;
- }
- qmckl_unlock(context);
-
- return pointer;
-}
-
-
-
-
-
-
/* Create a context */
-qmckl_context context = qmckl_context_create();
-
-qmckl_memory_info_struct info = qmckl_memory_info_struct_zero;
-info.size = (size_t ) 3*sizeof (int );
-
-/* Allocate an array of ints */
-int *a = (int *) qmckl_malloc (context, info);
-
-/* Check that array of ints is OK */
-assert (a != NULL );
-a [0] = 1; assert (a [0] == 1);
-a [1] = 2; assert (a [1] == 2);
-a [2] = 3; assert (a [2] == 3);
-
-/* Allocate another array of ints */
-int *b = (int *) qmckl_malloc (context, info);
-
-/* Check that array of ints is OK */
-assert (b != NULL );
-b [0] = 1; assert (b [0] == 1);
-b [1] = 2; assert (b [1] == 2);
-b [2] = 3; assert (b [2] == 3);
-
-
-
-
-When freeing the memory with qmckl_free, the context is passed, in
-case some important information has been stored related to memory
-allocation and needs to be updated.
-
-
-
-
qmckl_exit_code qmckl_free (qmckl_context context ,
- void * const ptr );
-
-
-
-
-
qmckl_exit_code qmckl_free (qmckl_context context , void * const ptr ) {
-
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
- return qmckl_failwith(context,
- QMCKL_INVALID_CONTEXT,
- "qmckl_free" ,
- NULL );
- }
-
- if (ptr == NULL ) {
- return qmckl_failwith(context,
- QMCKL_INVALID_ARG_2,
- "qmckl_free" ,
- "NULL pointer" );
- }
-
- qmckl_context_struct * const ctx = (qmckl_context_struct *) context;
-
- qmckl_lock(context);
- {
- /* Find pointer in array of saved pointers */
- size_t pos = (size_t ) 0;
- while ( pos < ctx->memory.array_size && ctx->memory.element[pos].pointer != ptr) {
- pos += (size_t ) 1;
- }
-
- if (pos >= ctx->memory.array_size) {
- /* Not found */
- qmckl_unlock(context);
- return qmckl_failwith(context,
- QMCKL_INVALID_ARG_2,
- "qmckl_free" ,
- "Pointer not found in context" );
- }
-
- free(ptr);
-
- memset( &(ctx->memory.element[pos]), 0, sizeof (qmckl_memory_info_struct) );
- ctx->memory.n_allocated -= (size_t ) 1;
- }
- qmckl_unlock(context);
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
4 Get the size of a memory block
-
-
-All the blocks allocated with qmckl_malloc keep track of how many
-bytes were allocated. Using qmckl_malloc_size allows to get this information.
-
-
-
-
qmckl_exit_code
-qmckl_get_malloc_info (qmckl_context context ,
- const void * pointer ,
- qmckl_memory_info_struct * info );
-
-
-
-
-
qmckl_exit_code
-qmckl_get_malloc_info (qmckl_context context ,
- const void * ptr ,
- qmckl_memory_info_struct * info )
-{
-
- assert (qmckl_context_check(context) != QMCKL_NULL_CONTEXT);
-
- qmckl_context_struct * const ctx = (qmckl_context_struct *) context;
-
- if (ptr == NULL ) {
- return qmckl_failwith(context,
- QMCKL_INVALID_ARG_2,
- "qmckl_get_malloc_info" ,
- "Null pointer" );
- }
-
- if (info == NULL ) {
- return qmckl_failwith(context,
- QMCKL_INVALID_ARG_3,
- "qmckl_get_malloc_info" ,
- "Null pointer" );
- }
-
- qmckl_lock(context);
- {
- /* Find the pointer entry */
- size_t pos = (size_t ) 0;
- while ( pos < ctx->memory.array_size && ctx->memory.element[pos].pointer != ptr) {
- pos += (size_t ) 1;
- }
-
- if (pos >= ctx->memory.array_size) {
- /* Not found */
- qmckl_unlock(context);
- return qmckl_failwith(context,
- QMCKL_INVALID_ARG_2,
- "qmckl_get_malloc_info" ,
- "Pointer not found in context" );
- }
-
- /* Copy info */
- memcpy(info, &(ctx->memory.element[pos]), sizeof (qmckl_memory_info_struct));
- }
- qmckl_unlock(context);
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
/* Create a context */
-context = qmckl_context_create();
-
-info = qmckl_memory_info_struct_zero;
-info.size = (size_t ) 3*sizeof (int );
-
-/* Allocate an array of ints */
-a = (int *) qmckl_malloc (context, info);
-
-/* Check that the size of a is 3*sizeof(int) */
-info = qmckl_memory_info_struct_zero;
-rc = qmckl_get_malloc_info(context, NULL , &info);
-assert (rc == QMCKL_INVALID_ARG_2);
-rc = qmckl_get_malloc_info(context, &rc, &info);
-assert (rc == QMCKL_INVALID_ARG_2);
-rc = qmckl_get_malloc_info(context, a, &info);
-assert (rc == QMCKL_SUCCESS);
-assert (info.size == 3*sizeof (int ));
-rc = qmckl_context_destroy(context);
-
-
-
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
Molecular Orbitals
-
-
Molecular Orbitals
-
-
-
-
1 Context
-
-
-The following arrays are stored in the context:
-
-
-
-
-
-
-
-
-
-
-mo_num
-Number of MOs
-
-
-
-coefficient[mo_num][ao_num]MO coefficients
-
-
-
-coefficient_t[ao_num][mo_num]Transposed of the Orbital coefficients
-
-
-
-
-
-Computed data:
-
-
-
-
-
-
-
-
-
-mo_value[point_num][mo_num]Value of the MOs at point positions
-
-
-
-mo_value_dateuint64_tLate modification date of the value of the MOs at point positions
-
-
-
-mo_vgl[point_num][5][mo_num]Value, gradients, Laplacian of the MOs at point positions
-
-
-
-mo_vgl_dateuint64_tLate modification date of Value, gradients, Laplacian of the MOs at point positions
-
-
-
-
-
-
-
1.1 Data structure
-
-
-
typedef struct qmckl_mo_basis_struct {
- int64_t mo_num ;
- double * restrict coefficient ;
- double * restrict coefficient_t ;
-
- double * restrict mo_vgl ;
- double * restrict mo_value ;
- uint64_t mo_vgl_date ;
- uint64_t mo_value_date ;
-
- int32_t uninitialized ;
- bool provided ;
-} qmckl_mo_basis_struct ;
-
-
-
-
-The uninitialized integer contains one bit set to one for each
-initialization function which has not been called. It becomes equal
-to zero after all initialization functions have been called. The
-struct is then initialized and provided == true.
-Some values are initialized by default, and are not concerned by
-this mechanism.
-
-
-
-
qmckl_exit_code qmckl_init_mo_basis (qmckl_context context );
-
-
-
-
-
qmckl_exit_code qmckl_init_mo_basis (qmckl_context context ) {
-
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
- return false ;
- }
-
- qmckl_context_struct * const ctx = (qmckl_context_struct *) context;
- assert (ctx != NULL );
-
- ctx->mo_basis.uninitialized = (1 << 2) - 1;
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
-
1.2 Initialization functions
-
-
-To set the basis set, all the following functions need to be
-called.
-
-
-
-
qmckl_exit_code qmckl_set_mo_basis_mo_num (qmckl_context context , const int64_t mo_num );
-qmckl_exit_code qmckl_set_mo_basis_coefficient (qmckl_context context , const double * coefficient );
-
-
-
-
-When the basis set is completely entered, other data structures are
-computed to accelerate the calculations.
-
-
-
-
-
-
1.3 Access functions
-
-
-When all the data for the AOs have been provided, the following
-function returns true.
-
-
-
-
bool qmckl_mo_basis_provided (const qmckl_context context );
-
-
-
-
-
-
1.3.1 Fortran interfaces
-
-
-
-
1.4 Update
-
-
-Useless MOs can be removed, for instance virtual MOs in a single
-determinant calculation.
-
-
-
-To select a subset of MOs that will be kept, create an array of
-integers of size mo_num. If the integer is zero, the MO is dropped,
-otherwise it is kept.
-
-
-
-
bool qmckl_mo_basis_select_mo (const qmckl_context context ,
- const int32_t * keep ,
- const int64_t size_max );
-
-
-
-
-
-
1.4.1 Fortran interface
-
-
-
-
-
2 Computation
-
-
-
-
2.1 Computation of MOs: values only
-
-
-
-
2.1.1 Get
-
-
-
qmckl_exit_code
-qmckl_get_mo_basis_mo_value (qmckl_context context ,
- double * const mo_value ,
- const int64_t size_max );
-
-
-
-
-Uses the given array to compute the values.
-
-
-
-
qmckl_exit_code
-qmckl_get_mo_basis_mo_value_inplace (qmckl_context context ,
- double * const mo_value ,
- const int64_t size_max );
-
-
-
-
-
-
-
2.1.2 Provide
-
-
-
qmckl_exit_code qmckl_provide_mo_basis_mo_value (qmckl_context context );
-
-
-
-
-
qmckl_exit_code qmckl_provide_mo_basis_mo_value (qmckl_context context )
- {
-
- qmckl_exit_code rc = QMCKL_SUCCESS;
-
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
- return qmckl_failwith( context,
- QMCKL_INVALID_CONTEXT,
- "qmckl_provide_mo_basis_mo_value" ,
- NULL );
- }
-
- qmckl_context_struct * const ctx = (qmckl_context_struct *) context;
- assert (ctx != NULL );
-
- if (!ctx->mo_basis.provided) {
- return qmckl_failwith( context,
- QMCKL_NOT_PROVIDED,
- "qmckl_provide_mo_basis_mo_value" ,
- NULL );
- }
-
- /* Compute if necessary */
- if (ctx->point.date > ctx->mo_basis.mo_value_date) {
-
- qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
- mem_info.size = ctx->mo_basis.mo_num * ctx->point.num * sizeof (double );
-
- if (ctx->mo_basis.mo_value != NULL ) {
- qmckl_memory_info_struct mem_info_test = qmckl_memory_info_struct_zero;
- rc = qmckl_get_malloc_info(context, ctx->mo_basis.mo_value, &mem_info_test);
-
- /* if rc != QMCKL_SUCCESS, we are maybe in an _inplace function because the
- memory was not allocated with qmckl_malloc */
-
- if ((rc == QMCKL_SUCCESS) && (mem_info_test.size != mem_info.size)) {
- rc = qmckl_free(context, ctx->mo_basis.mo_value);
- assert (rc == QMCKL_SUCCESS);
- ctx->mo_basis.mo_value = NULL ;
- }
- }
-
- /* Allocate array */
- if (ctx->mo_basis.mo_value == NULL ) {
-
- double * mo_value = (double *) qmckl_malloc(context, mem_info);
-
- if (mo_value == NULL ) {
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_mo_basis_mo_value" ,
- NULL );
- }
- ctx->mo_basis.mo_value = mo_value;
- }
-
-
-
-
-
-
-
-
if (rc != QMCKL_SUCCESS) {
- return rc;
- }
-
- ctx->mo_basis.mo_value_date = ctx->date;
- }
-
- return QMCKL_SUCCESS;
- }
-
-
-
-
-
-
-
-
2.1.3 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-ao_numint64_tin
-Number of AOs
-
-
-
-mo_numint64_tin
-Number of MOs
-
-
-
-point_numint64_tin
-Number of points
-
-
-
-coefficient_tdouble[mo_num][ao_num]in
-Transpose of the AO to MO transformation matrix
-
-
-
-ao_valuedouble[point_num][ao_num]in
-Value of the AOs
-
-
-
-mo_valuedouble[point_num][mo_num]out
-Value of the MOs
-
-
-
-
-
-
-The matrix of AO values is very sparse, so we use a sparse-dense
-matrix multiplication instead of a dgemm, as exposed in
-https://dx.doi.org/10.1007/978-3-642-38718-0_14 .
-
-
-
-
-
-
integer function qmckl_compute_mo_basis_mo_value_doc_f(context, &
- ao_num, mo_num, point_num, &
- coefficient_t, ao_value, mo_value) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: ao_num, mo_num
- integer *8 , intent (in) :: point_num
- double precision , intent (in) :: ao_value(ao_num,point_num)
- double precision , intent (in) :: coefficient_t(mo_num,ao_num)
- double precision , intent (out) :: mo_value(mo_num,point_num)
- integer *8 :: i,j,k
- double precision :: c1, c2, c3, c4, c5
-
- integer *8 :: LDA, LDB, LDC
-
- info = QMCKL_SUCCESS
- if (.True. ) then ! fast algorithm
- do j=1,point_num
- mo_value(:,j) = 0.d0
- do k=1,ao_num
- c1 = ao_value(k,j)
- if (c1 /= 0.d0) then
- do i=1,mo_num
- mo_value(i,j) = mo_value(i,j) + coefficient_t(i,k) * c1
- end do
- end if
- end do
- end do
-
- else ! dgemm for checking
-
- LDA = size (coefficient_t,1)
- LDB = size (ao_value,1)
- LDC = size (mo_value,1)
-
- info = qmckl_dgemm(context,'N' , 'N' , mo_num, point_num, ao_num, 1.d0, &
- coefficient_t, LDA, ao_value, LDB, &
- 0.d0, mo_value, LDC)
-
- end if
-
-end function qmckl_compute_mo_basis_mo_value_doc_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_mo_basis_mo_value (
- const qmckl_context context ,
- const int64_t ao_num ,
- const int64_t mo_num ,
- const int64_t point_num ,
- const double * coefficient_t ,
- const double * ao_value ,
- double * const mo_value );
-
-
-
-
-
qmckl_exit_code qmckl_compute_mo_basis_mo_value_doc (
- const qmckl_context context ,
- const int64_t ao_num ,
- const int64_t mo_num ,
- const int64_t point_num ,
- const double * coefficient_t ,
- const double * ao_value ,
- double * const mo_value );
-
-
-
-
-
qmckl_exit_code
-qmckl_compute_mo_basis_mo_value (const qmckl_context context ,
- const int64_t ao_num ,
- const int64_t mo_num ,
- const int64_t point_num ,
- const double * coefficient_t ,
- const double * ao_value ,
- double * const mo_value )
-{
-#ifdef HAVE_HPC
- return qmckl_compute_mo_basis_mo_value_hpc (context, ao_num, mo_num, point_num, coefficient_t, ao_value, mo_value);
-#else
- return qmckl_compute_mo_basis_mo_value_doc (context, ao_num, mo_num, point_num, coefficient_t, ao_value, mo_value);
-#endif
-}
-
-
-
-
-
-
-
2.1.4 HPC version
-
-
-
#ifdef HAVE_HPC
-qmckl_exit_code
-qmckl_compute_mo_basis_mo_value_hpc (const qmckl_context context ,
- const int64_t ao_num ,
- const int64_t mo_num ,
- const int64_t point_num ,
- const double * coefficient_t ,
- const double * ao_value ,
- double * const mo_value );
-#endif
-
-
-
-
-
#ifdef HAVE_HPC
-qmckl_exit_code
-qmckl_compute_mo_basis_mo_value_hpc (const qmckl_context context ,
- const int64_t ao_num ,
- const int64_t mo_num ,
- const int64_t point_num ,
- const double * restrict coefficient_t ,
- const double * restrict ao_value ,
- double * restrict const mo_value )
-{
- assert (context != QMCKL_NULL_CONTEXT);
-
-#ifdef HAVE_OPENMP
- #pragma omp parallel for
-#endif
- for (int64_t ipoint =0 ; ipoint < point_num ; ++ipoint) {
- double * restrict const vgl1 = &(mo_value[ipoint*mo_num]);
- const double * restrict avgl1 = &(ao_value[ipoint*ao_num]);
-
- for (int64_t i =0 ; i<mo_num ; ++i) {
- vgl1[i] = 0.;
- }
-
- int64_t nidx =0;
- int64_t idx [ao_num];
- double av1 [ao_num];
- for (int64_t k =0 ; k<ao_num ; ++k) {
- if (avgl1[k] != 0.) {
- idx[nidx] = k;
- av1[nidx] = avgl1[k];
- ++nidx;
- }
- }
-
- int64_t n =0;
-
- for (n=0 ; n < nidx-4 ; n+=4) {
- const double * restrict ck1 = coefficient_t + idx[n ]*mo_num;
- const double * restrict ck2 = coefficient_t + idx[n+1]*mo_num;
- const double * restrict ck3 = coefficient_t + idx[n+2]*mo_num;
- const double * restrict ck4 = coefficient_t + idx[n+3]*mo_num;
-
- const double a11 = av1[n ];
- const double a21 = av1[n+1];
- const double a31 = av1[n+2];
- const double a41 = av1[n+3];
-
-#ifdef HAVE_OPENMP
-#pragma omp simd
-#endif
- for (int64_t i =0 ; i<mo_num ; ++i) {
- vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
- }
- }
-
- for (int64_t m =n ; m < nidx ; m+=1) {
- const double * restrict ck = coefficient_t + idx[m]*mo_num;
- const double a1 = av1[m];
-
-#ifdef HAVE_OPENMP
- #pragma omp simd
-#endif
- for (int64_t i =0 ; i<mo_num ; ++i) {
- vgl1[i] += ck[i] * a1;
- }
- }
- }
- return QMCKL_SUCCESS;
-}
-#endif
-
-
-
-
-
-
-
-
2.2 Computation of MOs: values, gradient, Laplacian
-
-
-
-
2.2.1 Get
-
-
-
qmckl_exit_code
-qmckl_get_mo_basis_mo_vgl (qmckl_context context ,
- double * const mo_vgl ,
- const int64_t size_max );
-
-
-
-
-Uses the given array to compute the VGL.
-
-
-
-
qmckl_exit_code
-qmckl_get_mo_basis_mo_vgl_inplace (qmckl_context context ,
- double * const mo_vgl ,
- const int64_t size_max );
-
-
-
-
-
-
-
2.2.2 Provide
-
-
-
qmckl_exit_code qmckl_provide_mo_basis_mo_vgl (qmckl_context context );
-
-
-
-
-
qmckl_exit_code qmckl_provide_mo_basis_mo_vgl (qmckl_context context )
- {
-
- qmckl_exit_code rc = QMCKL_SUCCESS;
-
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
- return qmckl_failwith( context,
- QMCKL_INVALID_CONTEXT,
- "qmckl_provide_mo_basis_mo_vgl" ,
- NULL );
- }
-
- qmckl_context_struct * const ctx = (qmckl_context_struct *) context;
- assert (ctx != NULL );
-
- if (!ctx->mo_basis.provided) {
- return qmckl_failwith( context,
- QMCKL_NOT_PROVIDED,
- "qmckl_provide_mo_basis_mo_vgl" ,
- NULL );
- }
-
- /* Compute if necessary */
- if (ctx->point.date > ctx->mo_basis.mo_vgl_date) {
-
- qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
- mem_info.size = 5 * ctx->mo_basis.mo_num * ctx->point.num * sizeof (double );
-
- if (ctx->mo_basis.mo_vgl != NULL ) {
- qmckl_memory_info_struct mem_info_test = qmckl_memory_info_struct_zero;
- rc = qmckl_get_malloc_info(context, ctx->mo_basis.mo_vgl, &mem_info_test);
-
- /* if rc != QMCKL_SUCCESS, we are maybe in an _inplace function because the
- memory was not allocated with qmckl_malloc */
-
- if ((rc == QMCKL_SUCCESS) && (mem_info_test.size != mem_info.size)) {
- rc = qmckl_free(context, ctx->mo_basis.mo_vgl);
- assert (rc == QMCKL_SUCCESS);
- ctx->mo_basis.mo_vgl = NULL ;
- }
- }
-
- /* Allocate array */
- if (ctx->mo_basis.mo_vgl == NULL ) {
-
- double * mo_vgl = (double *) qmckl_malloc(context, mem_info);
-
- if (mo_vgl == NULL ) {
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_mo_basis_mo_vgl" ,
- NULL );
- }
- ctx->mo_basis.mo_vgl = mo_vgl;
- }
-
-
-
-
-
-
-
if (rc != QMCKL_SUCCESS) {
- return rc;
- }
-
- ctx->mo_basis.mo_vgl_date = ctx->date;
- }
-
- return QMCKL_SUCCESS;
- }
-
-
-
-
-
-
-
-
2.2.3 Compute
-
-
-
-
-
-
-
-
-Variable
-Type
-In/Out
-Description
-
-
-
-
-contextqmckl_contextin
-Global state
-
-
-
-ao_numint64_tin
-Number of AOs
-
-
-
-mo_numint64_tin
-Number of MOs
-
-
-
-point_numint64_tin
-Number of points
-
-
-
-coefficient_tdouble[mo_num][ao_num]in
-Transpose of the AO to MO transformation matrix
-
-
-
-ao_vgldouble[point_num][5][ao_num]in
-Value, gradients and Laplacian of the AOs
-
-
-
-mo_vgldouble[point_num][5][mo_num]out
-Value, gradients and Laplacian of the MOs
-
-
-
-
-
-
-The matrix of AO values is very sparse, so we use a sparse-dense
-matrix multiplication instead of a dgemm, as exposed in
-https://dx.doi.org/10.1007/978-3-642-38718-0_14 .
-
-
-
-
-
-
integer function qmckl_compute_mo_basis_mo_vgl_doc_f(context, &
- ao_num, mo_num, point_num, &
- coefficient_t, ao_vgl, mo_vgl) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: ao_num, mo_num
- integer *8 , intent (in) :: point_num
- double precision , intent (in) :: ao_vgl(ao_num,5,point_num)
- double precision , intent (in) :: coefficient_t(mo_num,ao_num)
- double precision , intent (out) :: mo_vgl(mo_num,5,point_num)
- integer *8 :: i,j,k
- double precision :: c1, c2, c3, c4, c5
-
- do j=1,point_num
- mo_vgl(:,:,j) = 0.d0
- do k=1,ao_num
- if (ao_vgl(k,1,j) /= 0.d0) then
- c1 = ao_vgl(k,1,j)
- c2 = ao_vgl(k,2,j)
- c3 = ao_vgl(k,3,j)
- c4 = ao_vgl(k,4,j)
- c5 = ao_vgl(k,5,j)
- do i=1,mo_num
- mo_vgl(i,1,j) = mo_vgl(i,1,j) + coefficient_t(i,k) * c1
- mo_vgl(i,2,j) = mo_vgl(i,2,j) + coefficient_t(i,k) * c2
- mo_vgl(i,3,j) = mo_vgl(i,3,j) + coefficient_t(i,k) * c3
- mo_vgl(i,4,j) = mo_vgl(i,4,j) + coefficient_t(i,k) * c4
- mo_vgl(i,5,j) = mo_vgl(i,5,j) + coefficient_t(i,k) * c5
- end do
- end if
- end do
- end do
- info = QMCKL_SUCCESS
-
-! info = qmckl_dgemm(context,'N', 'N', mo_num, point_num, ao_num, 1.d0, &
-! coefficient_t, int(size(coefficient_t,1),8), &
-! ao_vgl, int(size(ao_vgl,1),8), 0.d0, &
-! mo_vgl, int(size(mo_vgl,1),8))
-
-end function qmckl_compute_mo_basis_mo_vgl_doc_f
-
-
-
-
-
qmckl_exit_code qmckl_compute_mo_basis_mo_vgl (
- const qmckl_context context ,
- const int64_t ao_num ,
- const int64_t mo_num ,
- const int64_t point_num ,
- const double * coefficient_t ,
- const double * ao_vgl ,
- double * const mo_vgl );
-
-
-
-
-
qmckl_exit_code qmckl_compute_mo_basis_mo_vgl_doc (
- const qmckl_context context ,
- const int64_t ao_num ,
- const int64_t mo_num ,
- const int64_t point_num ,
- const double * coefficient_t ,
- const double * ao_vgl ,
- double * const mo_vgl );
-
-
-
-
-
qmckl_exit_code
-qmckl_compute_mo_basis_mo_vgl (const qmckl_context context ,
- const int64_t ao_num ,
- const int64_t mo_num ,
- const int64_t point_num ,
- const double * coefficient_t ,
- const double * ao_vgl ,
- double * const mo_vgl )
-{
-#ifdef HAVE_HPC
- return qmckl_compute_mo_basis_mo_vgl_hpc (context, ao_num, mo_num, point_num, coefficient_t, ao_vgl, mo_vgl);
-#else
- return qmckl_compute_mo_basis_mo_vgl_doc (context, ao_num, mo_num, point_num, coefficient_t, ao_vgl, mo_vgl);
-#endif
-}
-
-
-
-
-
-
-
2.2.4 HPC version
-
-
-
#ifdef HAVE_HPC
-qmckl_exit_code
-qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context ,
- const int64_t ao_num ,
- const int64_t mo_num ,
- const int64_t point_num ,
- const double * coefficient_t ,
- const double * ao_vgl ,
- double * const mo_vgl );
-#endif
-
-
-
-
-
#ifdef HAVE_HPC
-qmckl_exit_code
-qmckl_compute_mo_basis_mo_vgl_hpc (const qmckl_context context ,
- const int64_t ao_num ,
- const int64_t mo_num ,
- const int64_t point_num ,
- const double * restrict coefficient_t ,
- const double * restrict ao_vgl ,
- double * restrict const mo_vgl )
-{
- assert (context != QMCKL_NULL_CONTEXT);
-
-#ifdef HAVE_OPENMP
- #pragma omp parallel for
-#endif
- for (int64_t ipoint =0 ; ipoint < point_num ; ++ipoint) {
- double * restrict const vgl1 = &(mo_vgl[ipoint*5*mo_num]);
- double * restrict const vgl2 = vgl1 + mo_num;
- double * restrict const vgl3 = vgl1 + (mo_num << 1);
- double * restrict const vgl4 = vgl1 + (mo_num << 1) + mo_num;
- double * restrict const vgl5 = vgl1 + (mo_num << 2);
-
- const double * restrict avgl1 = &(ao_vgl[ipoint*5*ao_num]);
- const double * restrict avgl2 = avgl1 + ao_num;
- const double * restrict avgl3 = avgl1 + (ao_num << 1);
- const double * restrict avgl4 = avgl1 + (ao_num << 1) + ao_num;
- const double * restrict avgl5 = avgl1 + (ao_num << 2);
-
- for (int64_t i =0 ; i<mo_num ; ++i) {
- vgl1[i] = 0.;
- vgl2[i] = 0.;
- vgl3[i] = 0.;
- vgl4[i] = 0.;
- vgl5[i] = 0.;
- }
-
- int64_t nidx =0;
- int64_t idx [ao_num];
- double av1 [ao_num];
- double av2 [ao_num];
- double av3 [ao_num];
- double av4 [ao_num];
- double av5 [ao_num];
- for (int64_t k =0 ; k<ao_num ; ++k) {
- if (avgl1[k] != 0.) {
- idx[nidx] = k;
- av1[nidx] = avgl1[k];
- av2[nidx] = avgl2[k];
- av3[nidx] = avgl3[k];
- av4[nidx] = avgl4[k];
- av5[nidx] = avgl5[k];
- ++nidx;
- }
- }
-
- int64_t n =0;
-
- for (n=0 ; n < nidx-4 ; n+=4) {
- const double * restrict ck1 = coefficient_t + idx[n ]*mo_num;
- const double * restrict ck2 = coefficient_t + idx[n+1]*mo_num;
- const double * restrict ck3 = coefficient_t + idx[n+2]*mo_num;
- const double * restrict ck4 = coefficient_t + idx[n+3]*mo_num;
-
- const double a11 = av1[n ];
- const double a21 = av1[n+1];
- const double a31 = av1[n+2];
- const double a41 = av1[n+3];
-
- const double a12 = av2[n ];
- const double a22 = av2[n+1];
- const double a32 = av2[n+2];
- const double a42 = av2[n+3];
-
- const double a13 = av3[n ];
- const double a23 = av3[n+1];
- const double a33 = av3[n+2];
- const double a43 = av3[n+3];
-
- const double a14 = av4[n ];
- const double a24 = av4[n+1];
- const double a34 = av4[n+2];
- const double a44 = av4[n+3];
-
- const double a15 = av5[n ];
- const double a25 = av5[n+1];
- const double a35 = av5[n+2];
- const double a45 = av5[n+3];
-
-#ifdef HAVE_OPENMP
-#pragma omp simd
-#endif
- for (int64_t i =0 ; i<mo_num ; ++i) {
- vgl1[i] = vgl1[i] + ck1[i] * a11 + ck2[i] * a21 + ck3[i] * a31 + ck4[i] * a41;
- vgl2[i] = vgl2[i] + ck1[i] * a12 + ck2[i] * a22 + ck3[i] * a32 + ck4[i] * a42;
- vgl3[i] = vgl3[i] + ck1[i] * a13 + ck2[i] * a23 + ck3[i] * a33 + ck4[i] * a43;
- vgl4[i] = vgl4[i] + ck1[i] * a14 + ck2[i] * a24 + ck3[i] * a34 + ck4[i] * a44;
- vgl5[i] = vgl5[i] + ck1[i] * a15 + ck2[i] * a25 + ck3[i] * a35 + ck4[i] * a45;
- }
- }
-
- for (int64_t m =n ; m < nidx ; m+=1) {
- const double * restrict ck = coefficient_t + idx[m]*mo_num;
- const double a1 = av1[m];
- const double a2 = av2[m];
- const double a3 = av3[m];
- const double a4 = av4[m];
- const double a5 = av5[m];
-
-#ifdef HAVE_OPENMP
- #pragma omp simd
-#endif
- for (int64_t i =0 ; i<mo_num ; ++i) {
- vgl1[i] += ck[i] * a1;
- vgl2[i] += ck[i] * a2;
- vgl3[i] += ck[i] * a3;
- vgl4[i] += ck[i] * a4;
- vgl5[i] += ck[i] * a5;
- }
- }
- }
- return QMCKL_SUCCESS;
-}
-#endif
-
-
-
-
-
-
-
-
2.3 Test
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
Nucleus
-
-
Nucleus
-
-
-
-
1 Context
-
-
-The following data stored in the context:
-
-
-
-
-
-
-
-
-
-uninitializedint32t
-Keeps bit set for uninitialized data
-
-
-
-numint64t
-Total number of nuclei
-
-
-
-providedbool
-If true, nucleus is valid
-
-
-
-chargeqmcklvector
-Nuclear charges
-
-
-
-coordqmcklmatrix
-Nuclear coordinates, in transposed format
-
-
-
-coord_dateint64t
-Nuclear coordinates, date if modified
-
-
-
-
-
-Computed data:
-
-
-
-
-
-
-
-
-
-nn_distanceqmcklmatrix
-Nucleus-nucleus distances
-
-
-
-nn_distance_dateint64t
-Date when Nucleus-nucleus distances were computed
-
-
-
-repulsiondouble
-Nuclear repulsion energy
-
-
-
-repulsion_dateint64t
-Date when the nuclear repulsion energy was computed
-
-
-
-
-
-
-
1.1 Data structure
-
-
-
typedef struct qmckl_nucleus_struct {
- int64_t num ;
- int64_t repulsion_date ;
- int64_t nn_distance_date ;
- int64_t coord_date ;
- qmckl_vector charge ;
- qmckl_matrix coord ;
- qmckl_matrix nn_distance ;
- double repulsion ;
- int32_t uninitialized ;
- bool provided ;
-} qmckl_nucleus_struct ;
-
-
-
-
-
-The uninitialized integer contains one bit set to one for each
-initialization function which has not been called. It becomes equal
-to zero after all initialization functions have been called. The
-struct is then initialized and provided == true.
-Some values are initialized by default, and are not concerned by
-this mechanism.
-
-
-
-
qmckl_exit_code qmckl_init_nucleus (qmckl_context context );
-
-
-
-
-
qmckl_exit_code qmckl_init_nucleus (qmckl_context context ) {
-
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
- return false ;
- }
-
- qmckl_context_struct * const ctx = (qmckl_context_struct *) context;
- assert (ctx != NULL );
-
- ctx->nucleus.uninitialized = (1 << 3) - 1;
-
- /* Default values */
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
-
1.2 Access functions
-
-
-When all the data relative to nuclei have been set, the following
-function returns true.
-
-
-
-
bool qmckl_nucleus_provided (const qmckl_context context );
-
-
-
-
-
-
-
1.3 Initialization functions
-
-
-To set the data relative to the nuclei in the context, the
-following functions need to be called.
-
-
-
-
qmckl_exit_code
-qmckl_set_nucleus_num (qmckl_context context ,
- const int64_t num );
-
-
-
-
-Sets the number of nuclei.
-
-
-
-
qmckl_exit_code
-qmckl_set_nucleus_charge (qmckl_context context ,
- const double * charge ,
- const int64_t size_max );
-
-
-
-
-Sets the nuclear charges of all the atoms.
-
-
-
-
qmckl_exit_code
-qmckl_set_nucleus_coord (qmckl_context context ,
- const char transp ,
- const double * coord ,
- const int64_t size_max );
-
-
-
-
-Sets the nuclear coordinates of all the atoms. The coordinates
-are be given in atomic units.
-
-
-
-
-
-
1.4 Test
-
-
-
const double * nucl_charge = chbrclf_charge;
-const double * nucl_coord = &(chbrclf_nucl_coord[0][0]);
-
-/* --- */
-
-qmckl_exit_code rc ;
-
-assert(!qmckl_nucleus_provided(context));
-
-int64_t n ;
-rc = qmckl_get_nucleus_num (context, &n);
-assert (rc == QMCKL_NOT_PROVIDED);
-
-
-rc = qmckl_set_nucleus_num (context, chbrclf_nucl_num);
-qmckl_check (context, rc);
-assert(!qmckl_nucleus_provided(context));
-
-rc = qmckl_get_nucleus_num (context, &n);
-qmckl_check (context, rc);
-assert (n == chbrclf_nucl_num);
-
-double nucl_coord2 [3*chbrclf_nucl_num];
-
-rc = qmckl_get_nucleus_coord (context, 'T' , nucl_coord2, 3*chbrclf_nucl_num);
-assert (rc == QMCKL_NOT_PROVIDED);
-
-rc = qmckl_set_nucleus_coord (context, 'T' , &(nucl_coord[0]), 3*chbrclf_nucl_num);
-qmckl_check (context, rc);
-
-assert(!qmckl_nucleus_provided(context));
-
-rc = qmckl_get_nucleus_coord (context, 'N' , nucl_coord2, 3*chbrclf_nucl_num);
-qmckl_check (context, rc);
-for (size_t k =0 ; k<3 ; ++k) {
- for (int64_t i =0 ; i<chbrclf_nucl_num ; ++i) {
- assert( nucl_coord[chbrclf_nucl_num*k+i] == nucl_coord2[3*i+k] );
- }
-}
-
-rc = qmckl_get_nucleus_coord (context, 'T' , nucl_coord2, 3*chbrclf_nucl_num);
-qmckl_check (context, rc);
-for (int64_t i =0 ; i<3*chbrclf_nucl_num ; ++i) {
- assert( nucl_coord[i] == nucl_coord2[i] );
-}
-
-double nucl_charge2 [chbrclf_nucl_num];
-
-rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
-assert (rc == QMCKL_NOT_PROVIDED);
-
-rc = qmckl_set_nucleus_charge(context, nucl_charge, chbrclf_nucl_num);
-qmckl_check (context, rc);
-
-rc = qmckl_get_nucleus_charge(context, nucl_charge2, chbrclf_nucl_num);
-qmckl_check (context, rc);
-for (int64_t i =0 ; i<chbrclf_nucl_num ; ++i) {
- assert( nucl_charge[i] == nucl_charge2[i] );
- }
-assert (qmckl_nucleus_provided (context ));
-
-
-
-
-
-
-
-
2 Computation
-
-
-The computed data is stored in the context so that it can be reused
-by different kernels. To ensure that the data is valid, for each
-computed data the date of the context is stored when it is computed.
-To know if some data needs to be recomputed, we check if the date of
-the dependencies are more recent than the date of the data to
-compute. If it is the case, then the data is recomputed and the
-current date is stored.
-
-
-
-
-
2.1 Nucleus-nucleus distances
-
-
-
-
2.1.1 Get
-
-
-
qmckl_exit_code
-qmckl_get_nucleus_nn_distance (qmckl_context context ,
- double * distance ,
- const int64_t size_max );
-
-
-
-
-
-
-
2.1.2 Compute
-
-
-
-
-
-
-
-
-qmcklcontext
-context
-in
-Global state
-
-
-
-int64t
-nuclnum
-in
-Number of nuclei
-
-
-
-double
-coord[3][nuclnum ]
-in
-Nuclear coordinates (au)
-
-
-
-double
-nndistance [nuclnum ][nuclnum ]
-out
-Nucleus-nucleus distances (au)
-
-
-
-
-
-
integer function qmckl_compute_nn_distance_f (context, nucl_num, coord, nn_distance) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: nucl_num
- double precision , intent (in) :: coord(nucl_num,3)
- double precision , intent (out) :: nn_distance(nucl_num,nucl_num)
-
- integer *8 :: k
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (nucl_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- info = qmckl_distance(context, 'T' , 'T' , nucl_num, nucl_num, &
- coord, nucl_num, &
- coord, nucl_num, &
- nn_distance, nucl_num)
-
-end function qmckl_compute_nn_distance_f
-
-
-
-
-
-
-
2.1.3 Test
-
-
-
/* Reference input data */
-
-assert (qmckl_nucleus_provided (context ));
-
-double distance [chbrclf_nucl_num*chbrclf_nucl_num];
-rc = qmckl_get_nucleus_nn_distance(context, distance, chbrclf_nucl_num*chbrclf_nucl_num);
-assert (distance [0] == 0.);
-assert (distance [1] == distance[chbrclf_nucl_num]);
-assert (fabs(distance [1]-2.070304721365169) < 1.e-12);
-
-
-
-
-
-
-
-
-
2.2 Nuclear repulsion energy
-
-
-\[
- V_{NN} = \sum_{A=1}^{N-1} \sum_{B>A}^N \frac{Q_A Q_B}{R_{AB}}
- \]
-
-
-
-
-
2.2.1 Get
-
-
-
qmckl_exit_code qmckl_get_nucleus_repulsion (qmckl_context context , double * const energy );
-
-
-
-
-
-
-
2.2.2 Compute
-
-
-
-
-
-
-
-
-qmcklcontext
-context
-in
-Global state
-
-
-
-int64t
-nuclnum
-in
-Number of nuclei
-
-
-
-double
-charge[nuclnum ]
-in
-Nuclear charges (au)
-
-
-
-double
-nndistance [nuclnum ][nuclnum ]
-in
-Nucleus-nucleus distances (au)
-
-
-
-double
-energy
-out
-Nuclear repulsion energy
-
-
-
-
-
-
integer function qmckl_compute_nucleus_repulsion_f (context, nucl_num, charge, nn_distance, energy) &
- result (info)
- use qmckl
- implicit none
- integer (qmckl_context), intent (in) :: context
- integer *8 , intent (in) :: nucl_num
- double precision , intent (in) :: charge(nucl_num)
- double precision , intent (in) :: nn_distance(nucl_num,nucl_num)
- double precision , intent (out) :: energy
-
- integer *8 :: i, j
-
- info = QMCKL_SUCCESS
-
- if (context == QMCKL_NULL_CONTEXT) then
- info = QMCKL_INVALID_CONTEXT
- return
- endif
-
- if (nucl_num <= 0) then
- info = QMCKL_INVALID_ARG_2
- return
- endif
-
- energy = 0.d0
- do j=2, nucl_num
- do i=1, j-1
- if (dabs(nn_distance(i,j)) > 1e-5) then
- energy = energy + charge(i) * charge(j) / nn_distance(i,j)
- endif
- end do
- end do
-
-end function qmckl_compute_nucleus_repulsion_f
-
-
-
-
-
-
-
2.2.3 Test
-
-
-
/* Reference input data */
-
-assert (qmckl_nucleus_provided (context ));
-
-double rep ;
-rc = qmckl_get_nucleus_repulsion(context, &rep);
-assert (rep - 318.2309879436158 < 1.e-10);
-
-
-
-
-
-
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
Numerical precision
-
-
Numerical precision
-
-
-
-
1 Control of the numerical precision
-
-
-Controlling numerical precision enables optimizations. Here, the
-default parameters determining the target numerical precision and
-range are defined. Following the IEEE Standard for Floating-Point
-Arithmetic (IEEE 754),
-precision refers to the number of significand bits and range
-refers to the number of exponent bits.
-
-
-
-
-
-
-
-
-
-QMCKL_DEFAULT_PRECISION53
-
-
-
-QMCKL_DEFAULT_RANGE11
-
-
-
-
-
-
typedef struct qmckl_numprec_struct {
- uint32_t precision ;
- uint32_t range ;
-} qmckl_numprec_struct ;
-
-
-
-
-The following functions set and get the required precision and
-range. precision is an integer between 2 and 53, and range is an
-integer between 2 and 11.
-
-
-
-The setter functions functions return a new context as a 64-bit
-integer. The getter functions return the value, as a 32-bit
-integer. The update functions return QMCKL_SUCCESS or
-QMCKL_FAILURE.
-
-
-
-
-
-
2 Precision
-
-
-qmckl_context_set_numprec_precision modifies the parameter for the
-numerical precision in the context.
-
-
-
-
qmckl_exit_code qmckl_set_numprec_precision (const qmckl_context context , const int precision ) {
-
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT)
- return QMCKL_INVALID_CONTEXT;
-
- if (precision < 2) {
- return qmckl_failwith(context,
- QMCKL_INVALID_ARG_2,
- "qmckl_update_numprec_precision" ,
- "precision < 2" );
- }
-
- if (precision > 53) {
- return qmckl_failwith(context,
- QMCKL_INVALID_ARG_2,
- "qmckl_update_numprec_precision" ,
- "precision > 53" );
- }
-
- qmckl_context_struct * const ctx = (qmckl_context_struct *) context;
-
- /* This should be always true because the context is valid */
- assert (ctx != NULL );
-
- qmckl_lock(context);
- {
- ctx->numprec.precision = (uint32_t ) precision;
- }
- qmckl_unlock(context);
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
interface
- integer (qmckl_exit_code) function qmckl_set_numprec_precision (context, precision) bind (C)
- use , intrinsic :: iso_c_binding
- import
- integer (qmckl_context), intent (in), value :: context
- integer (c_int32_t ), intent (in), value :: precision
- end function qmckl_set_numprec_precision
-end interface
-
-
-
-
-qmckl_get_numprec_precision returns the value of the numerical precision in the context.
-
-
-
-
int qmckl_get_numprec_precision (const qmckl_context context ) {
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
- return qmckl_failwith(context,
- QMCKL_INVALID_CONTEXT,
- "qmckl_get_numprec_precision" ,
- "" );
- }
-
- const qmckl_context_struct * const ctx = (qmckl_context_struct *) context;
- return ctx->numprec.precision;
-}
-
-
-
-
-
interface
- integer (qmckl_exit_code) function qmckl_get_numprec_precision (context) bind (C)
- use , intrinsic :: iso_c_binding
- import
- integer (qmckl_context), intent (in), value :: context
- end function qmckl_get_numprec_precision
-end interface
-
-
-
-
-
-
-
3 Range
-
-
-qmckl_set_numprec_range modifies the parameter for the numerical
-range in a given context.
-
-
-
-
qmckl_exit_code qmckl_set_numprec_range (const qmckl_context context , const int range ) {
-
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT)
- return QMCKL_INVALID_CONTEXT;
-
- if (range < 2) {
- return qmckl_failwith(context,
- QMCKL_INVALID_ARG_2,
- "qmckl_set_numprec_range" ,
- "range < 2" );
- }
-
- if (range > 11) {
- return qmckl_failwith(context,
- QMCKL_INVALID_ARG_2,
- "qmckl_set_numprec_range" ,
- "range > 11" );
- }
-
- qmckl_context_struct * const ctx = (qmckl_context_struct *) context;
-
- /* This should be always true because the context is valid */
- assert (ctx != NULL );
-
- qmckl_lock(context);
- {
- ctx->numprec.range = (uint32_t ) range;
- }
- qmckl_unlock(context);
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
interface
- integer (qmckl_exit_code) function qmckl_set_numprec_range (context, range) bind (C)
- use , intrinsic :: iso_c_binding
- import
- integer (qmckl_context), intent (in), value :: context
- integer (c_int32_t ), intent (in), value :: range
- end function qmckl_set_numprec_range
-end interface
-
-
-
-
-qmckl_get_numprec_range returns the value of the numerical range in the context.
-
-
-
-
int qmckl_get_numprec_range (const qmckl_context context ) {
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
- return qmckl_failwith(context,
- QMCKL_INVALID_CONTEXT,
- "qmckl_get_numprec_range" ,
- "" );
- }
-
- const qmckl_context_struct * const ctx = (qmckl_context_struct *) context;
- return ctx->numprec.range;
-}
-
-
-
-
-
-
4 Helper functions
-
-
-qmckl_get_numprec_epsilon returns \(\epsilon = 2^{1-n}\) where n is the precision.
-We need to remove the sign bit from the precision.
-
-
-
-
double qmckl_get_numprec_epsilon (const qmckl_context context ) {
- const int precision = qmckl_get_numprec_precision(context);
- return 1. / (double ) (1L << (precision-2));
-}
-
-
-
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
Point
-
-
Point
-
-
-
-
1 Context
-
-
-The following data stored in the context:
-
-
-
-
-
-
-
-
-
-Variable
-Type
-Description
-
-
-
-
-numint64_tTotal number of points
-
-
-
-dateuint64_tLast modification date of the coordinates
-
-
-
-coordqmckl_matrixnum × 3 matrix
-
-
-
-
-We consider that the matrix is stored 'transposed' and 'normal'
-corresponds to the 3 × num matrix.
-
-
-
-
-
1.1 Data structure
-
-
-
typedef struct qmckl_point_struct {
- int64_t num ;
- uint64_t date ;
- qmckl_matrix coord ;
-} qmckl_point_struct ;
-
-
-
-
-
-
qmckl_exit_code qmckl_init_point (qmckl_context context );
-
-
-
-
-
qmckl_exit_code qmckl_init_point (qmckl_context context ) {
-
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
- return false ;
- }
-
- qmckl_context_struct * const ctx = (qmckl_context_struct *) context;
- assert (ctx != NULL );
-
- memset(&(ctx->point), 0, sizeof (qmckl_point_struct));
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
-
1.2 Access functions
-
-
-Access functions return QMCKL_SUCCESS when the data has been
-successfully retrieved. They return QMCKL_INVALID_CONTEXT when
-the context is not a valid context. If the function returns
-successfully, the variable pointed by the pointer given in argument
-contains the requested data. Otherwise, this variable is untouched.
-
-
-
-
-
1.2.1 Number of points
-
-
-Returns the number of points stored in the context.
-
-
-
-
interface
- integer (c_int32_t ) function qmckl_get_point_num (context, num) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
-
- integer (c_int64_t ) , intent (in) , value :: context
- integer (c_int64_t ) , intent (out) :: num
- end function
-end interface
-
-
-
-
-
-
-
1.2.2 Point coordinates
-
-
-Returns the point coordinates as sequences of (x,y,z).
-The pointer is assumed to point on a memory block of size
-size_max ≥ 3 * point_num.
-
-
-
-
interface
- integer (c_int32_t ) function qmckl_get_point (context, transp, coord, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
-
- integer (c_int64_t ) , intent (in) , value :: context
- character (c_char ) , intent (in) , value :: transp
- real (c_double ) , intent (out) :: coord(*)
- integer (c_int64_t ) , intent (in) :: size_max
- end function
-end interface
-
-
-
-
-
-
-
-
-
1.3 Initialization functions
-
-
-When the data is set in the context, if the arrays are large
-enough, we overwrite the data contained in them.
-
-
-
-To set the data relative to the points in the context, one of the
-following functions need to be called. Here, num is the number of
-points to set.
-
-
-
-
qmckl_exit_code qmckl_set_point (qmckl_context context ,
- const char transp ,
- const int64_t num ,
- const double * coord ,
- const int64_t size_max );
-
-
-
-
-Copy a sequence of num points \((x,y,z)\) into the context.
-
-
-
-
qmckl_exit_code
-qmckl_set_point (qmckl_context context ,
- const char transp ,
- const int64_t num ,
- const double * coord ,
- const int64_t size_max )
-{
-
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
- return QMCKL_NULL_CONTEXT;
- }
-
- if (size_max < 3*num) {
- return qmckl_failwith( context,
- QMCKL_INVALID_ARG_4,
- "qmckl_set_point" ,
- "Array too small" );
- }
-
- if (transp != 'N' && transp != 'T' ) {
- return qmckl_failwith( context,
- QMCKL_INVALID_ARG_2,
- "qmckl_set_point" ,
- "transp should be 'N' or 'T'" );
- }
-
- if (coord == NULL ) {
- return qmckl_failwith( context,
- QMCKL_INVALID_ARG_3,
- "qmckl_set_point" ,
- "coord is a NULL pointer" );
- }
-
- qmckl_context_struct * const ctx = (qmckl_context_struct *) context;
- assert (ctx != NULL );
-
- qmckl_exit_code rc ;
- if (num != ctx->point.num) {
-
- if (ctx->point.coord.data != NULL ) {
- rc = qmckl_matrix_free(context, &(ctx->point.coord));
- assert (rc == QMCKL_SUCCESS);
- }
-
- ctx->point.coord = qmckl_matrix_alloc(context, num, 3);
- if (ctx->point.coord.data == NULL ) {
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_set_point" ,
- NULL );
- }
- };
-
- ctx->point.num = num;
-
- if (transp == 'T' ) {
- double *a = ctx->point.coord.data;
-#ifdef HAVE_OPENMP
- #pragma omp for
-#endif
- for (int64_t i =0 ; i<3*num ; ++i) {
- a[i] = coord[i];
- }
- } else {
-#ifdef HAVE_OPENMP
- #pragma omp for
-#endif
- for (int64_t i =0 ; i<num ; ++i) {
- qmckl_mat(ctx->point.coord, i, 0) = coord[3*i ];
- qmckl_mat(ctx->point.coord, i, 1) = coord[3*i+1];
- qmckl_mat(ctx->point.coord, i, 2) = coord[3*i+2];
- }
- }
-
- /* Increment the date of the context */
- rc = qmckl_context_touch(context);
- assert (rc == QMCKL_SUCCESS);
-
- return QMCKL_SUCCESS;
-
-}
-
-
-
-
-
interface
- integer (c_int32_t ) function qmckl_set_point(context, &
- transp, num, coord, size_max) bind (C)
- use , intrinsic :: iso_c_binding
- import
- implicit none
-
- integer (c_int64_t ) , intent (in) , value :: context
- character (c_char ) , intent (in) , value :: transp
- integer (c_int64_t ) , intent (in) , value :: num
- real (c_double ) , intent (in) :: coord(*)
- integer (c_int64_t ) , intent (in) , value :: size_max
- end function
-end interface
-
-
-
-
-
-
-
-
1.4 Test
-
-
-
/* Reference input data */
-int64_t point_num = chbrclf_elec_num;
-const double * coord = &(chbrclf_elec_coord[0][0][0]);
-
-/* --- */
-
-qmckl_exit_code rc ;
-double coord2 [point_num*3];
-double coord3 [point_num*3];
-
-
-rc = qmckl_get_point (context, 'N' , coord2, (point_num*3));
-assert (rc == QMCKL_NOT_PROVIDED);
-
-rc = qmckl_set_point (context, 'N' , point_num, coord, (point_num*3));
-assert (rc == QMCKL_SUCCESS);
-
-int64_t n ;
-rc = qmckl_get_point_num (context, &n);
-assert (rc == QMCKL_SUCCESS);
-assert (n == point_num);
-
-rc = qmckl_get_point (context, 'N' , coord2, (point_num*3));
-assert (rc == QMCKL_SUCCESS);
-
-for (int64_t i =0 ; i<3*point_num ; ++i) {
- assert( coord[i] == coord2[i] );
-}
-
-rc = qmckl_get_point (context, 'T' , coord2, (point_num*3));
-assert (rc == QMCKL_SUCCESS);
-
-for (int64_t i =0 ; i<point_num ; ++i) {
- assert( coord[3*i+0] == coord2[i] );
- assert( coord[3*i+1] == coord2[i+point_num] );
- assert( coord[3*i+2] == coord2[i+point_num*2] );
-}
-
-rc = qmckl_set_point (context, 'T' , point_num, coord2, (point_num*3));
-assert (rc == QMCKL_SUCCESS);
-
-rc = qmckl_get_point (context, 'N' , coord3, (point_num*3));
-assert (rc == QMCKL_SUCCESS);
-
-for (int64_t i =0 ; i<3*point_num ; ++i) {
- assert( coord[i] == coord3[i] );
-}
-
-
-
-
-
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
Sherman-Morrison-Woodbury
-
-
Sherman-Morrison-Woodbury
-
-
-
-
1 Headers
-
-
-
#include "qmckl.h"
-#include "assert.h"
-#ifdef HAVE_CONFIG_H
-#include "config.h"
-#endif
-#include <math.h>
-
-int main () {
- qmckl_context context ;
- context = qmckl_context_create();
- qmckl_exit_code rc ;
-
-
-
-
-
-
-
2 NaĂŻve Sherman-Morrison
-
-
-
-
2.1 qmckl_sherman_morrison
-
-
-This is the simplest of the available Sherman-Morrison-Woodbury kernels. It applies rank-1 updates one by one in
-the order that is given. It only checks if the denominator in the Sherman-Morrison formula is not too close to
-zero when an update is evaluated. It will exit with an error code of the denominator is too close to zero.
-
-
-
-The formula for any update \(u_j\) (index \(j\) is suppresed for clarity) that is applied is
-\[
- (S + uv^T)^{-1} = S^{-1} - \frac{S^{-1} uv^T S^{-1}}{1 + v^T S^{-1} u}
- \]
-
-
-
-where
-\(S\) is the Slater-matrix,
-\(u\) and \(v^T\) are the column and row vectors containing the updates,
-\(S^{-1}\) is the inverse of the Slater-matrix.
-
-
-
-Even though the Slater-matrix \(S\) with all updates applied at once is invertable, during the course of applying
-updates to the inverse Slater-matrix \(S^{-1}\) one-by-one it can happen that one of the intermediate inverse
-matrices \(S^{-1}\) becomes singular. Therefore a global threshold value \(\epsilon\) is defined that is used to
-evaluate each individual update \(u_j\) when it is applied.
-
-
-
-This value sets the lower bound for which the
-denominator \(1+v_j^TS^{-1}u_j\) is considered to be too small and will most probably result in a singular matrix
-\(S\), or at least in an inverse of \(S\) of very poor numerical quality. Therefore, when \(1+v_j^TS^{-1}u_j \geq \epsilon\),
-the update is applied as usual and the kernel exits with return code \texttt{QMCKL_SUCCESS}.
-If \(1+v_j^TS^{-1}u_j \leq \epsilon\) the update is rejected and the kernel exits with return code \texttt{QMCKL_FAILURE}.
-
-
-
-If the determinant of the Slater-matrix is passed, it will be updated to the determinant resulting
-from applying the updates to the original matrix.
-
-
-
-
-
-
-
-
-
-qmcklcontext
-context
-in
-Global state
-
-
-
-uint64t
-LDS
-in
-Leading dimension of Slaterinv
-
-
-
-uint64t
-Dim
-in
-Dimension of Slaterinv
-
-
-
-uint64t
-Nupdates
-in
-Number of rank-1 updates to be applied to Slaterinv
-
-
-
-double
-Updates[Nupdates *Dim]
-in
-Array containing the updates
-
-
-
-uint64t
-Updatesindex [Nupdates ]
-in
-Array containing the rank-1 updates
-
-
-
-double
-breakdown
-in
-Break-down parameter on which to fail or not
-
-
-
-double
-Slaterinv [LDS*Dim]
-inout
-Array containing the inverse of a Slater-matrix
-
-
-
-double*
-determinant
-inout
-Determinant of the Slater-matrix
-
-
-
-
-
-
-
2.1.1 Requirements
-
-
-context is not QMCKL_NULL_CONTEXTLDS >= 2Dim >= 2N_updates >= 1Updates is allocated with \(N_updates \times Dim\) elementsUpdates_index is allocated with \(N_updates\) elementsbreakdown is a small number such that \(0 < breakdown << 1\)Slater_inv is allocated with \(Dim \times Dim\) elements
-
-
-
-
-
2.1.2 C header
-
-
-
qmckl_exit_code qmckl_sherman_morrison (
- const context qmckl_context ,
- const LDS uint64_t ,
- const Dim uint64_t ,
- const N_updates uint64_t ,
- const Updates * double ,
- const Updates_index * uint64_t ,
- const breakdown double ,
- Slater_inv * double ,
- determinant * double * );
-
-
-
-
-
-
-
2.1.3 C source
-
-
-
#include <stdbool.h>
-#include <math.h>
-#include "qmckl.h"
-
-qmckl_exit_code qmckl_sherman_morrison (const qmckl_context context ,
- const uint64_t LDS ,
- const uint64_t Dim ,
- const uint64_t N_updates ,
- const double * Updates ,
- const uint64_t * Updates_index ,
- const double breakdown ,
- double * Slater_inv ,
- double * determinant ) {
-
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
- return QMCKL_NULL_CONTEXT;
- }
-
- double C [Dim];
- double D [Dim];
-
- uint64_t l = 0;
- // For each update
- while (l < N_updates) {
- // C = A^{-1} x U_l
- for (uint64_t i = 0; i < Dim; i++) {
- C[i] = 0;
- for (uint64_t j = 0; j < Dim; j++) {
- C[i] += Slater_inv[i * LDS + j] * Updates[l * Dim + j];
- }
- }
-
- // Denominator
- double den = 1 + C[Updates_index[l] - 1];
-
- if (fabs(den) < breakdown) {
- return QMCKL_FAILURE;
- }
- double iden = 1 / den;
-
- // Update det(A)
- if (determinant != NULL )
- *determinant *= den;
-
- // D = v^T x A^{-1}
- for (uint64_t j = 0; j < Dim; j++) {
- D[j] = Slater_inv[(Updates_index[l] - 1) * LDS + j];
- }
-
- // A^{-1} = A^{-1} - C x D / den
- for (uint64_t i = 0; i < Dim; i++) {
- for (uint64_t j = 0; j < Dim; j++) {
- double update = C[i] * D[j] * iden;
- Slater_inv[i * LDS + j] -= update;
- }
- }
-
- l += 1;
- }
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
-
2.1.4 Performance
-
-
-This function performs best when there is only 1 rank-1 update in the update cycle. It is not useful to
-use Sherman-Morrison with update splitting for these cycles since splitting can never resolve a situation
-where applying the update causes singular behaviour.
-
-
-
-
-
-
-
-
3 Woodbury 2x2
-
-
-
-
3.1 qmckl_woodbury_2
-
-
-The Woodbury 2x2 kernel. It is used to apply two rank-1 updates at once. The formula used in
-this algorithm is called the Woodbury Matrix Identity
-\[
- (S + U V)^{-1} = S^{-1} - C B^{-1} D
- \]
-where
-\(S\) is the Slater-matrix
-\(U\) and \(V\) are the matrices containing the updates and the canonical basis matrix
-\(S^{-1}\) is the inverse of the Slater-matrix
-\(C:= S^{-1}U\), a Dim \(\times 2\) matrix
-\(B := 1 + VC\), the \(2 \times 2\) matrix that is going to be inverted
-\(D := VS^{-1}\), a \(2 \times Dim\) matrix
-
-
-
-If the determinant of the Slater-matrix is passed, it will be updated to the determinant resulting
-from applying the updates to the original matrix.
-
-
-
-
-
-
-
-
-
-
-
-qmcklcontext
-context
-in
-Global state
-
-
-
-uint64t
-LDS
-in
-Leading dimension of Slaterinv
-
-
-
-uint64t
-Dim
-in
-Dimension of Slaterinv
-
-
-
-double
-Updates[2*Dim]
-in
-Array containing the updates
-
-
-
-uint64t
-Updatesindex [2]
-in
-Array containing the rank-1 updates
-
-
-
-double
-breakdown
-in
-Break-down parameter on which to fail or not
-
-
-
-double
-Slaterinv [LDS*Dim]
-inout
-Array containing the inverse of a Slater-matrix
-
-
-
-double*
-determinant
-inout
-Determinant of Slater-matrix
-
-
-
-
-
-
-
3.1.1 Requirements
-
-
-context is not qmckl_null_contextLDS >= 2Dim >= 2Updates is allocated with \(2 \times Dim\) elementsUpdates_index is allocated with \(2\) elementsbreakdown is a small number such that \(0 < breakdown << 1\)Slater_inv is allocated with \(Dim \times Dim\) elements
-
-
-
-
-
3.1.2 C header
-
-
-
qmckl_exit_code qmckl_woodbury_2 (
- const context qmckl_context ,
- const LDS uint64_t ,
- const Dim uint64_t ,
- const Updates * double ,
- const Updates_index * uint64_t ,
- const breakdown double ,
- Slater_inv * double ,
- determinant * double * );
-
-
-
-
-
-
-
3.1.3 C source
-
-
-
#include <stdbool.h>
-#include <math.h>
-#include "qmckl.h"
-
-qmckl_exit_code qmckl_woodbury_2 (const qmckl_context context ,
- const uint64_t LDS ,
- const uint64_t Dim ,
- const double * Updates ,
- const uint64_t * Updates_index ,
- const double breakdown ,
- double * Slater_inv ,
- double * determinant ) {
-/*
- C := S^{-1} * U, dim x 2
- B := 1 + V * C, 2 x 2
- D := V * S^{-1}, 2 x dim
-*/
-
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
- return QMCKL_NULL_CONTEXT;
- }
-
- const uint64_t row1 = (Updates_index[0] - 1);
- const uint64_t row2 = (Updates_index[1] - 1);
-
- // Compute C = S_inv * U !! NON-STANDARD MATRIX MULTIPLICATION BECAUSE
- // OF LAYOUT OF 'Updates' !!
- double C [2 * Dim];
- for (uint64_t i = 0; i < Dim; i++) {
- for (uint64_t j = 0; j < 2; j++) {
- C[i * 2 + j] = 0;
- for (uint64_t k = 0; k < Dim; k++) {
- C[i * 2 + j] += Slater_inv[i * LDS + k] * Updates[Dim * j + k];
- }
- }
- }
-
- // Compute B = 1 + V * C
- const double B0 = C[row1 * 2] + 1;
- const double B1 = C[row1 * 2 + 1];
- const double B2 = C[row2 * 2];
- const double B3 = C[row2 * 2 + 1] + 1;
-
- // Check if determinant of inverted matrix is not zero
- double det = B0 * B3 - B1 * B2;
- if (fabs(det) < breakdown) {
- return QMCKL_FAILURE;
- }
-
- // Update det(S) when passed
- if (determinant != NULL )
- *determinant *= det;
-
- // Compute B^{-1} with explicit formula for 2x2 inversion
- double Binv [4], idet = 1.0 / det;
- Binv[0] = idet * B3;
- Binv[1] = -1.0 * idet * B1;
- Binv[2] = -1.0 * idet * B2;
- Binv[3] = idet * B0;
-
- // Compute tmp = B^{-1} x (V.S^{-1})
- double tmp [2 * Dim];
- for (uint64_t i = 0; i < 2; i++) {
- for (uint64_t j = 0; j < Dim; j++) {
- tmp[i * Dim + j] = Binv[i * 2] * Slater_inv[row1 * LDS + j];
- tmp[i * Dim + j] += Binv[i * 2 + 1] * Slater_inv[row2 * LDS + j];
- }
- }
-
- // Compute (S + U V)^{-1} = S^{-1} - C x tmp
- for (uint64_t i = 0; i < Dim; i++) {
- for (uint64_t j = 0; j < Dim; j++) {
- Slater_inv[i * LDS + j] -= C[i * 2] * tmp[j];
- Slater_inv[i * LDS + j] -= C[i * 2 + 1] * tmp[Dim + j];
- }
- }
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
-
3.1.4 Performance
-
-
-This function is most efficient when used in cases where there are only 2 rank-1 updates and
-it is sure they will not result in a singular matrix.
-
-
-
-
-
-
-
-
4 Woodbury 3x3
-
-
-
-
4.1 qmckl_woodbury_3
-
-
-The 3x3 version of the Woodbury 2x2 kernel. It is used to apply three
-rank-1 updates at once. The formula used in this kernel is the same as for Woodbury 2x2,
-except for the sizes of the following matrices:
-
-
-
-\(C:= S^{-1}U\), a Dim \(\times 3\) matrix
-\(B := 1 + VC\), the \(3 \times 3\) matrix that is going to be inverted
-\(D := VS^{-1}\), a \(3 \times Dim\) matrix
-
-
-
-If the determinant of the Slater-matrix is passed, it will be updated to the determinant resulting
-from applying the updates to the original matrix.
-
-
-
-
-
-
-
-
-
-
-
-qmcklcontext
-context
-in
-Global state
-
-
-
-uint64t
-LDS
-in
-Leading dimension of Slaterinv
-
-
-
-uint64t
-Dim
-in
-Dimension of Slaterinv
-
-
-
-double
-Updates[3*Dim]
-in
-Array containing the updates
-
-
-
-uint64t
-Updatesindex [3]
-in
-Array containing the rank-1 updates
-
-
-
-double
-breakdown
-in
-Break-down parameter on which to fail or not
-
-
-
-double
-Slaterinv [LDS*Dim]
-inout
-Array containing the inverse of a Slater-matrix
-
-
-
-double*
-determinant
-inout
-Determinant of Slater-matrix
-
-
-
-
-
-
-
4.1.1 Requirements
-
-
-context is not qmckl_null_contextLDS >= 2Dim >= 2Updates is allocated with \(3 \times Dim\) elementsUpdates_index is allocated with \(3\) elementsbreakdown is a small number such that \(0 < breakdown << 1\)Slater_inv is allocated with \(Dim \times Dim\) elements
-
-
-
-
-
4.1.2 C header
-
-
-
qmckl_exit_code qmckl_woodbury_3 (
- const context qmckl_context ,
- const LDS uint64_t ,
- const Dim uint64_t ,
- const Updates * double ,
- const Updates_index * uint64_t ,
- const breakdown double ,
- Slater_inv * double ,
- determinant * double * );
-
-
-
-
-
-
-
4.1.3 C source
-
-
-
#include <stdbool.h>
-#include <math.h>
-#include "qmckl.h"
-
-qmckl_exit_code qmckl_woodbury_3 (const qmckl_context context ,
- const uint64_t LDS ,
- const uint64_t Dim ,
- const double * Updates ,
- const uint64_t * Updates_index ,
- const double breakdown ,
- double * Slater_inv ,
- double * determinant ) {
-/*
- C := S^{-1} * U, dim x 3
- B := 1 + V * C, 3 x 3
- D := V * S^{-1}, 3 x dim
-*/
-
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
- return QMCKL_NULL_CONTEXT;
- }
-
- const uint64_t row1 = (Updates_index[0] - 1);
- const uint64_t row2 = (Updates_index[1] - 1);
- const uint64_t row3 = (Updates_index[2] - 1);
-
- // Compute C = S_inv * U !! NON-STANDARD MATRIX MULTIPLICATION BECAUSE
- // OF LAYOUT OF 'Updates' !!
- double C [3 * Dim];
- for (uint64_t i = 0; i < Dim; i++) {
- for (uint64_t j = 0; j < 3; j++) {
- C[i * 3 + j] = 0;
- for (uint64_t k = 0; k < Dim; k++) {
- C[i * 3 + j] += Slater_inv[i * LDS + k] * Updates[Dim * j + k];
- }
- }
- }
-
- // Compute B = 1 + V.C
- const double B0 = C[row1 * 3] + 1;
- const double B1 = C[row1 * 3 + 1];
- const double B2 = C[row1 * 3 + 2];
- const double B3 = C[row2 * 3];
- const double B4 = C[row2 * 3 + 1] + 1;
- const double B5 = C[row2 * 3 + 2];
- const double B6 = C[row3 * 3];
- const double B7 = C[row3 * 3 + 1];
- const double B8 = C[row3 * 3 + 2] + 1;
-
- // Check if determinant of B is not too close to zero
- double det ;
- det = B0 * (B4 * B8 - B5 * B7) - B1 * (B3 * B8 - B5 * B6) +
- B2 * (B3 * B7 - B4 * B6);
- if (fabs(det) < breakdown) {
- return QMCKL_FAILURE;
- }
-
- // Update det(Slater) if passed
- if (determinant != NULL )
- *determinant *= det;
-
- // Compute B^{-1} with explicit formula for 3x3 inversion
- double Binv [9], idet = 1.0 / det;
- Binv[0] = (B4 * B8 - B7 * B5) * idet;
- Binv[1] = -(B1 * B8 - B7 * B2) * idet;
- Binv[2] = (B1 * B5 - B4 * B2) * idet;
- Binv[3] = -(B3 * B8 - B6 * B5) * idet;
- Binv[4] = (B0 * B8 - B6 * B2) * idet;
- Binv[5] = -(B0 * B5 - B3 * B2) * idet;
- Binv[6] = (B3 * B7 - B6 * B4) * idet;
- Binv[7] = -(B0 * B7 - B6 * B1) * idet;
- Binv[8] = (B0 * B4 - B3 * B1) * idet;
-
- // Compute tmp = B^{-1} x (V.S^{-1})
- double tmp [3 * Dim];
- for (uint64_t i = 0; i < 3; i++) {
- for (uint64_t j = 0; j < Dim; j++) {
- tmp[i * Dim + j] = Binv[i * 3] * Slater_inv[row1 * LDS + j];
- tmp[i * Dim + j] += Binv[i * 3 + 1] * Slater_inv[row2 * LDS + j];
- tmp[i * Dim + j] += Binv[i * 3 + 2] * Slater_inv[row3 * LDS + j];
- }
- }
-
- // Compute (S + U V)^{-1} = S^{-1} - C x tmp
- for (uint64_t i = 0; i < Dim; i++) {
- for (uint64_t j = 0; j < Dim; j++) {
- Slater_inv[i * LDS + j] -= C[i * 3] * tmp[j];
- Slater_inv[i * LDS + j] -= C[i * 3 + 1] * tmp[Dim + j];
- Slater_inv[i * LDS + j] -= C[i * 3 + 2] * tmp[2 * Dim + j];
- }
- }
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
-
4.1.4 Performance…
-
-
-This function is most efficient when used in cases where there are only 3 rank-1 updates and
-it is sure they will not result in a singular matrix.
-
-
-
-
-
-
-
-
5 Sherman-Morrison with update splitting
-
-
-
-
5.1 qmckl_sherman_morrison_splitting
-
-
-This is a variation on the 'Naive' Sherman-Morrison kernel. Whenever the denominator \(1+v_j^T S^{-1} u_j\) in
-the Sherman-Morrison formula is deemed to be too close to zero, the update \(u_j\) is split in half:
-\(u_j \rightarrow \frac{1}{2} u_j\). One half is applied immediately –necessarily increasing the value of the
-denominator because of the split– while the other halve is put in a queue that will be applied when all the
-remaining updates have been treated.
-
-
-
-The kernel is executed recursively until the queue is eiter empty and all
-updates are applied successfully, or the size of the queue equals the number of initial updates. In the last
-case the Slater-matrix that would have resulted from applying the updates is singular and therefore the
-kernel exits with an exit code.
-
-
-
-If the determinant of the Slater-matrix is passed, it will be updated to the determinant resulting
-from applying the updates to the original matrix.
-
-
-
-
-
-
-
-
-
-qmcklcontext
-context
-in
-Global state
-
-
-
-uint64t
-LDS
-in
-Leading dimension of Slaterinv
-
-
-
-uint64t
-Dim
-in
-Dimension of Slaterinv
-
-
-
-uint64t
-Nupdates
-in
-Number of rank-1 updates to be applied to Slaterinv
-
-
-
-double
-Updates[Nupdates *Dim]
-in
-Array containing the updates
-
-
-
-uint64t
-Updatesindex [Nupdates ]
-in
-Array containing the rank-1 updates
-
-
-
-double
-breakdown
-in
-Break-down parameter on which to fail or not
-
-
-
-double
-Slaterinv [LDS*Dim]
-inout
-Array containing the inverse of a Slater-matrix
-
-
-
-double*
-determinant
-inout
-Determinant of the Slater-matrix
-
-
-
-
-If the determinant of the Slater-matrix is passed, it will be updated to the determinant resulting
-from applying the updates to the original matrix.
-
-
-
-
-
-
5.1.1 Requirements
-
-
-context is not QMCKL_NULL_CONTEXTLDS >= 2Dim >= 2N_updates >= 1Updates is allocated with \(N_updates \times Dim\) elementsUpdates_index is allocated with \(N_updates\) elementsbreakdown is a small number such that \(0 < breakdown << 1\)Slater_inv is allocated with \(Dim \times Dim\) elements
-
-
-
-
-
5.1.2 C header
-
-
-
qmckl_exit_code qmckl_sherman_morrison_splitting (
- const context qmckl_context ,
- const LDS uint64_t ,
- const Dim uint64_t ,
- const N_updates uint64_t ,
- const Updates * double ,
- const Updates_index * uint64_t ,
- const breakdown double ,
- Slater_inv * double ,
- determinant * double * );
-
-
-
-
-
-
-
5.1.3 C source
-
-
-
#include <stdbool.h>
-#include "qmckl.h"
-
-qmckl_exit_code qmckl_sherman_morrison_splitting (const qmckl_context context ,
- const uint64_t LDS ,
- const uint64_t Dim ,
- const uint64_t N_updates ,
- const double * Updates ,
- const uint64_t * Updates_index ,
- const double breakdown ,
- double * Slater_inv ,
- double * determinant ) {
-
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
- return QMCKL_NULL_CONTEXT;
- }
-
- double later_updates [Dim * N_updates];
- uint64_t later_index [N_updates];
- uint64_t later = 0;
-
- (void ) qmckl_slagel_splitting(LDS, Dim, N_updates, Updates, Updates_index,
- breakdown, Slater_inv, later_updates, later_index, &later, determinant);
-
- if (later > 0) {
- (void ) qmckl_sherman_morrison_splitting(context, LDS, Dim, later,
- later_updates, later_index, breakdown, Slater_inv, determinant);
- }
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
-
-
5.1.4 Performance…
-
-
-This kernel performs best when there are 2 or more rank-1 update cycles and fail-rate is high.
-
-
-
-
-
-
-
-
6 Woodbury 3x3 and 2x2 with Sherman-Morrison and update splitting
-
-
-
-
6.1 qmckl_sherman_morrison_smw32s
-
-
-The Woodbury 3x3 and 2x2 kernel with Sherman-Morrison and update splitting combines the low-level Woodbury 3x3 kernel,
-the Woobury 2x2 kernel and Sherman-Morrison with update splitting. It works the almost the same as Woodbury 3x3 with
-Sherman-Morrison and update splitting, except that when there is a remainder of two rank-1 updates, it is first tried
-with Woodbury 2x2 instead of sending them all to Sherman-Morrison with update splitting. For example, in the case of
-5 updates the updates are applied in 1 block of 3 updates end 1 block of 2 updates.
-
-
-
-If the determinant of the Slater-matrix is passed, it will be updated to the determinant resulting
-from applying the updates to the original matrix.
-
-
-
-
-
-
-
-
-
-qmcklcontext
-context
-in
-Global state
-
-
-
-uint64t
-LDS
-in
-Leading dimension of Slaterinv
-
-
-
-uint64t
-Dim
-in
-Dimension of Slaterinv
-
-
-
-uint64t
-Nupdates
-in
-Number of rank-1 updates to be applied to Slaterinv
-
-
-
-double
-Updates[Nupdates *Dim]
-in
-Array containing the updates
-
-
-
-uint64t
-Updatesindex [Nupdates ]
-in
-Array containing the rank-1 updates
-
-
-
-double
-breakdown
-in
-Break-down parameter on which to fail or not
-
-
-
-double
-Slaterinv [LDS*Dim]
-inout
-Array containing the inverse of a Slater-matrix
-
-
-
-double*
-determinant
-inout
-Determinant of the Slater-matrix
-
-
-
-
-
-
-
-
6.1.1 Requirements
-
-
-context is not QMCKL_NULL_CONTEXTLDS >= 2Dim >= 2N_updates >= 1Updates is allocated with \(N_updates \times Dim\) elementsUpdates_index is allocated with \(N_updates\) elementsbreakdown is a small number such that \(0 < breakdown << 1\)Slater_inv is allocated with \(Dim \times Dim\) elements
-
-
-
-
-
6.1.2 C header
-
-
-
qmckl_exit_code qmckl_sherman_morrison_smw32s (
- const context qmckl_context ,
- const LDS uint64_t ,
- const Dim uint64_t ,
- const N_updates uint64_t ,
- const Updates * double ,
- const Updates_index * uint64_t ,
- const breakdown double ,
- Slater_inv * double ,
- determinant * double * );
-
-
-
-
-
-
-
6.1.3 C source
-
-
-
#include <stdbool.h>
-#include "qmckl.h"
-
-qmckl_exit_code qmckl_sherman_morrison_smw32s (const qmckl_context context ,
- const uint64_t LDS ,
- const uint64_t Dim ,
- const uint64_t N_updates ,
- const double * Updates ,
- const uint64_t * Updates_index ,
- const double breakdown ,
- double * Slater_inv ,
- double * determinant ) {
-
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
- return QMCKL_NULL_CONTEXT;
- }
-
- qmckl_exit_code rc ;
-
- uint64_t n_of_3blocks = N_updates / 3;
- uint64_t remainder = N_updates % 3;
- uint64_t length_3block = 3 * Dim;
-
- // Apply first 3*n_of_3blocks updates in n_of_3blocks blocks of 3 updates with
- // Woodbury 3x3 kernel
- double later_updates [Dim * N_updates];
- uint64_t later_index [N_updates];
- uint64_t later = 0;
- if (n_of_3blocks > 0) {
- for (uint64_t i = 0; i < n_of_3blocks; i++) {
- const double *Updates_3block = &Updates[i * length_3block];
- const uint64_t *Updates_index_3block = &Updates_index[i * 3];
- rc = qmckl_woodbury_3(context, LDS, Dim, Updates_3block, Updates_index_3block, breakdown, Slater_inv, determinant);
- if (rc != 0) { // Send the entire block to slagel_splitting
- uint64_t l = 0;
- (void ) qmckl_slagel_splitting(LDS, Dim, 3, Updates_3block, Updates_index_3block,
- breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l, determinant);
- later = later + l;
- }
- }
- }
-
- // Apply last remaining block of 2 updates with Woodbury 2x2 kernel
- if (remainder == 2) {
- const double *Updates_2block = &Updates[n_of_3blocks * length_3block];
- const uint64_t *Updates_index_2block = &Updates_index[3 * n_of_3blocks];
- rc = qmckl_woodbury_2(context, LDS, Dim, Updates_2block, Updates_index_2block, breakdown, Slater_inv, determinant);
- if (rc != 0) { // Send the entire block to slagel_splitting
- uint64_t l = 0;
- (void ) qmckl_slagel_splitting(LDS, Dim, 2, Updates_2block, Updates_index_2block,
- breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l, determinant);
- later = later + l;
- }
- }
- // Apply last remaining update with slagel_splitting
- else if (remainder == 1) {
- const double *Updates_1block = &Updates[n_of_3blocks * length_3block];
- const uint64_t *Updates_index_1block = &Updates_index[3 * n_of_3blocks];
- uint64_t l = 0;
- (void ) qmckl_slagel_splitting(LDS, Dim, 1, Updates_1block, Updates_index_1block,
- breakdown, Slater_inv, later_updates + (Dim * later), later_index + later, &l, determinant);
- later = later + l;
- }
-
- if (later > 0) {
- (void ) qmckl_sherman_morrison_splitting(context, LDS, Dim, later, later_updates, later_index, breakdown, Slater_inv, determinant);
- }
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
-
-
6.1.4 Performance…
-
-
-This kernel performs best for update cycles with 2 or more rank-1 updates and the fail-rate is low.
-
-
-
-
-
-
-
-
7 Helper Functions
-
-
-Private helper-functions that are used by the Sherman-Morrison-Woodbury kernels.
-These functions can only be used internally by the kernels in this module.
-
-
-
-
-
7.1 qmckl_slagel_splitting
-
-
-qmckl_slagel_splitting is the non-recursive, inner part of the 'Sherman-Morrison with update splitting'-kernel.
-It is used internally to apply a collection of \(N\) rank-1 updates to the inverse Slater-matrix \(S^{-1}\) and
-splitting an update in two equal pieces if necessary. In case of a split, it applies the first half of the update,
-while putting the second half in a waiting queue to be applied at the end.
-
-
-
-Therefore, when \(1+v_j^TS^{-1}u_j \geq \epsilon\), the update is applied as usual. Otherwise, \(u_j\) will be redefined
-as \(\frac{1}{2}u_j\). One half is applied immediately, the other half will be applied at the end of the algorithm, using vectors
-\(u_{j'}=\frac{1}{2}u_j\) and \(v_{j'}^T=v_{j}^T\), which are stored in the array \texttt{later_updates}.
-
-
-
-If the determinant of the Slater-matrix is passed, it will be updated to the determinant resulting
-from applying the updates to the original matrix.
-
-
-
-
-
-
-
-
-
-uint64t
-LDS
-in
-Leading dimension of Slaterinv
-
-
-
-uint64t
-Dim
-in
-Dimension of Slaterinv
-
-
-
-uint64t
-Nupdates
-in
-Number of rank-1 updates to be applied to Slaterinv
-
-
-
-double
-Updates[Nupdates *Dim]
-in
-Array containing the rank-1 updates
-
-
-
-uint64t
-Updatesindex [Nupdates ]
-in
-Array containing positions of the rank-1 updates
-
-
-
-double
-breakdown
-in
-Break-down parameter on which to fail or not
-
-
-
-double
-Slaterinv [LDS*Dim]
-inout
-Array containing the inverse Slater-matrix
-
-
-
-double
-laterupdates [Dim * Nupdates ]
-inout
-Array containing the split updates for later
-
-
-
-uint64t
-laterindex [Nupdates ]
-inout
-Array containing the positions of the split updates for later
-
-
-
-uint64t
-later
-inout
-Number of split updates for later
-
-
-
-double*
-determinant
-inout
-Determinant of the Slater-matrix
-
-
-
-
-
-
-
-
7.1.1 Requirements
-
-
-LDS >= 2Dim >= 2N_updates >= 1Updates is allocated with \(N_updates \times Dim\) elementsUpdates_index is allocated with \(N_updates\) elementsbreakdown is a small number such that \(0 < breakdown << 1\)Slater_inv is allocated with \(Dim \times Dim\) elementslater_updates is allocated with \(later \times Dim\) elementslater_index is allocated with \(N_updates\) elementslater >= 0
-
-
-
-
-
7.1.2 C header
-
-
-
double qmckl_slagel_splitting (
- const LDS uint64_t ,
- const Dim uint64_t ,
- const N_updates uint64_t ,
- const Updates * double ,
- const Updates_index * uint64_t ,
- const breakdown double ,
- Slater_inv * double ,
- later_updates * double ,
- later_index * uint64_t ,
- later * uint64_t ,
- determinant * double * );
-
-
-
-
-
-
-
7.1.3 C source
-
-
-
#include <stdbool.h>
-#include <math.h>
-#include "qmckl.h"
-
-qmckl_exit_code qmckl_slagel_splitting (uint64_t LDS ,
- uint64_t Dim ,
- uint64_t N_updates ,
- const double *Updates ,
- const uint64_t *Updates_index ,
- const double breakdown ,
- double *Slater_inv ,
- double *later_updates ,
- uint64_t *later_index ,
- uint64_t *later ,
- double *determinant ) {
-// #ifdef DEBUG // Leave commented out since debugging information is not yet implemented in QMCkl.
-// std::cerr << "Called slagel_splitting with " << N_updates << " updates" << std::endl;
-// #endif
-
- double C [Dim];
- double D [Dim];
-
- uint64_t l = 0;
- // For each update
- while (l < N_updates) {
- // C = S^{-1} x U_l
- for (uint64_t i = 0; i < Dim; i++) {
- C[i] = 0;
- for (uint64_t j = 0; j < Dim; j++) {
- C[i] += Slater_inv[i * LDS + j] * Updates[l * Dim + j];
- }
- }
-
- // Denominator
- double den = 1 + C[Updates_index[l] - 1];
- if (fabs(den) < breakdown) { // Here is decided to split the update, or not.
-
- // U_l = U_l / 2: split the update in 2 equal halves and save the second halve in later_updates
- for (uint64_t i = 0; i < Dim; i++) {
- later_updates[*later * Dim + i] = Updates[l * Dim + i] / 2.0;
- C[i] /= 2.0;
- }
- later_index[*later] = Updates_index[l];
- (*later)++;
-
- den = 1 + C[Updates_index[l] - 1];
- } // From here onwards we continue with applying the first havel of the update to Slater_inv
- double iden = 1 / den;
-
- if (determinant != NULL )
- *determinant *= den;
-
- // D = v^T x S^{-1}
- for (uint64_t j = 0; j < Dim; j++) {
- D[j] = Slater_inv[(Updates_index[l] - 1) * LDS + j];
- }
-
- // S^{-1} = S^{-1} - C x D / den
- for (uint64_t i = 0; i < Dim; i++) {
- for (uint64_t j = 0; j < Dim; j++) {
- double update = C[i] * D[j] * iden;
- Slater_inv[i * LDS + j] -= update;
- }
- }
- l += 1;
- }
-
- return QMCKL_SUCCESS;
-}
-
-
-
-
-
-
-
-
7.1.4 Performance
-
-
-This function cannot be used by itself and is used in Sherman-Morrison with update splitting and Woodbury 3x3 and 2x2
-with Sherman-Morrison and update splitting. Please look at the performance reccomendations for those two kernels.
-
-
-
-
-
-
-
-
8 End of files
-
-
-
assert (qmckl_context_destroy (context ) == QMCKL_SUCCESS);
- return 0;
-
-}
-
-
-
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
Data for Tests
-
-
Data for Tests
-
-
-
-
1 CHBrClF
-
-
-This test is the all-electron Hartree-Fock wave function of CHClBr,
-in the aug-cc-pVTZ basis set. This is a non-symmetric molecule made
-of 5 atoms, heavy and light one. The aug-cc-pVTZ basis set has both
-diffuse and compact Gaussians, with large and small contractions,
-and with a high maximum angular momentum.
-
-
-
-
-
-
-
-
-
-
-
-
-Number of atoms
-5
-
-
-
-Number of alpha electrons
-34
-
-
-
-Number of beta electrons
-34
-
-
-
-Max number of primitives
-15
-
-
-
-Highest angular momentum
-F
-
-
-
-Atomic basis set
-aug-cc-pVTZ
-
-
-
-Nuclear repulsion energy
-318.2309879436158
-
-
-
-Number of primitives
-502
-
-
-
-Number of cartesian basis functions
-263
-
-
-
-Number of molecular orbitals
-224
-
-
-
-Hartree-Fock energy
--3169.90467157 Ha
-
-
-
-
-
-
-
-
1.1 XYZ coordinates
-
-
- 5
-CHBrClF
- C 0.580107 0.471341 0.411546
- H 0.618322 0.595674 1.499355
- F 0.786938 1.650849 -0.204021
-Cl 1.850884 -0.689476 -0.067323
-Br -1.218470 -0.187436 -0.028227
-
-
-
-Nuclear coordinates are stored in atomic units in transposed format.
-
-
-
-
#define chbrclf_nucl_num ((int64_t ) 5)
-
-double chbrclf_charge [chbrclf_nucl_num] = { 6., 1., 9., 17., 35. };
-
-double chbrclf_nucl_coord [3][chbrclf_nucl_num] =
-{ { 1.096243353458458e+00, 1.168459237342663e+00, 1.487097297712132e+00, 3.497663849983889e+00, -2.302574592081335e+00 },
- { 8.907054016973815e-01, 1.125660720053393e+00, 3.119652484478797e+00, -1.302920810073182e+00, -3.542027060505035e-01 },
- { 7.777092280258892e-01, 2.833370314829343e+00, -3.855438138411500e-01, -1.272220319439064e-01, -5.334129934317614e-02 } };
-
-
-
-
-
-
-
1.2 Atomic basis set
-
-
-HYDROGEN
-S 5
-1 3.387000E+01 6.068000E-03
-2 5.095000E+00 4.530800E-02
-3 1.159000E+00 2.028220E-01
-4 3.258000E-01 5.039030E-01
-5 1.027000E-01 3.834210E-01
-S 1
-1 3.258000E-01 1.000000E+00
-S 1
-1 1.027000E-01 1.000000E+00
-S 1
-1 0.0252600 1.0000000
-P 1
-1 1.407000E+00 1.000000E+00
-P 1
-1 3.880000E-01 1.000000E+00
-P 1
-1 0.1020000 1.0000000
-D 1
-1 1.057000E+00 1.0000000
-D 1
-1 0.2470000 1.0000000
-
-CARBON
-S 10
-1 8.236000E+03 5.310000E-04
-2 1.235000E+03 4.108000E-03
-3 2.808000E+02 2.108700E-02
-4 7.927000E+01 8.185300E-02
-5 2.559000E+01 2.348170E-01
-6 8.997000E+00 4.344010E-01
-7 3.319000E+00 3.461290E-01
-8 9.059000E-01 3.937800E-02
-9 3.643000E-01 -8.983000E-03
-10 1.285000E-01 2.385000E-03
-S 10
-1 8.236000E+03 -1.130000E-04
-2 1.235000E+03 -8.780000E-04
-3 2.808000E+02 -4.540000E-03
-4 7.927000E+01 -1.813300E-02
-5 2.559000E+01 -5.576000E-02
-6 8.997000E+00 -1.268950E-01
-7 3.319000E+00 -1.703520E-01
-8 9.059000E-01 1.403820E-01
-9 3.643000E-01 5.986840E-01
-10 1.285000E-01 3.953890E-01
-S 1
-1 9.059000E-01 1.000000E+00
-S 1
-1 1.285000E-01 1.000000E+00
-S 1
-1 0.0440200 1.0000000
-P 5
-1 1.871000E+01 1.403100E-02
-2 4.133000E+00 8.686600E-02
-3 1.200000E+00 2.902160E-01
-4 3.827000E-01 5.010080E-01
-5 1.209000E-01 3.434060E-01
-P 1
-1 3.827000E-01 1.000000E+00
-P 1
-1 1.209000E-01 1.000000E+00
-P 1
-1 0.0356900 1.0000000
-D 1
-1 1.097000E+00 1.000000E+00
-D 1
-1 3.180000E-01 1.000000E+00
-D 1
-1 0.1000000 1.0000000
-F 1
-1 7.610000E-01 1.0000000
-F 1
-1 0.2680000 1.0000000
-
-FLUORINE
-S 10
-1 1.950000E+04 5.070000E-04
-2 2.923000E+03 3.923000E-03
-3 6.645000E+02 2.020000E-02
-4 1.875000E+02 7.901000E-02
-5 6.062000E+01 2.304390E-01
-6 2.142000E+01 4.328720E-01
-7 7.950000E+00 3.499640E-01
-8 2.257000E+00 4.323300E-02
-9 8.815000E-01 -7.892000E-03
-10 3.041000E-01 2.384000E-03
-S 10
-1 1.950000E+04 -1.170000E-04
-2 2.923000E+03 -9.120000E-04
-3 6.645000E+02 -4.717000E-03
-4 1.875000E+02 -1.908600E-02
-5 6.062000E+01 -5.965500E-02
-6 2.142000E+01 -1.400100E-01
-7 7.950000E+00 -1.767820E-01
-8 2.257000E+00 1.716250E-01
-9 8.815000E-01 6.050430E-01
-10 3.041000E-01 3.695120E-01
-S 1
-1 2.257000E+00 1.000000E+00
-S 1
-1 3.041000E-01 1.000000E+00
-S 1
-1 0.0915800 1.0000000
-P 5
-1 4.388000E+01 1.666500E-02
-2 9.926000E+00 1.044720E-01
-3 2.930000E+00 3.172600E-01
-4 9.132000E-01 4.873430E-01
-5 2.672000E-01 3.346040E-01
-P 1
-1 9.132000E-01 1.000000E+00
-P 1
-1 2.672000E-01 1.000000E+00
-P 1
-1 0.0736100 1.0000000
-D 1
-1 3.107000E+00 1.000000E+00
-D 1
-1 8.550000E-01 1.000000E+00
-D 1
-1 0.2920000 1.0000000
-F 1
-1 1.917000E+00 1.0000000
-F 1
-1 0.7240000 1.0000000
-
-S 20
-1 1.063900E+07 7.000000E-07
-2 1.593400E+06 5.700000E-06
-3 3.626100E+05 3.030000E-05
-4 1.027000E+05 1.275000E-04
-5 3.350100E+04 4.659000E-04
-6 1.209300E+04 1.509600E-03
-7 4.715900E+03 4.485200E-03
-8 1.955600E+03 1.198350E-02
-9 8.526100E+02 2.895710E-02
-10 3.876700E+02 5.815660E-02
-11 1.826800E+02 8.881330E-02
-12 8.824500E+01 4.452440E-02
-13 3.926300E+01 -2.060387E-01
-14 1.923400E+01 -5.127017E-01
-15 9.405700E+00 -1.509349E-01
-16 4.160100E+00 6.789203E-01
-17 1.899500E+00 5.817697E-01
-18 6.047200E-01 4.675550E-02
-19 3.011400E-01 -1.118250E-02
-20 1.251500E-01 2.440200E-03
-S 20
-1 1.063900E+07 -2.000000E-07
-2 1.593400E+06 -1.800000E-06
-3 3.626100E+05 -9.300000E-06
-4 1.027000E+05 -3.910000E-05
-5 3.350100E+04 -1.428000E-04
-6 1.209300E+04 -4.628000E-04
-7 4.715900E+03 -1.375000E-03
-8 1.955600E+03 -3.678400E-03
-9 8.526100E+02 -8.898100E-03
-10 3.876700E+02 -1.795290E-02
-11 1.826800E+02 -2.757320E-02
-12 8.824500E+01 -1.409530E-02
-13 3.926300E+01 6.725610E-02
-14 1.923400E+01 1.766928E-01
-15 9.405700E+00 5.288610E-02
-16 4.160100E+00 -3.075955E-01
-17 1.899500E+00 -4.700658E-01
-18 6.047200E-01 2.558761E-01
-19 3.011400E-01 6.980341E-01
-20 1.251500E-01 2.967256E-01
-S 1
-1 6.047200E-01 1.000000E+00
-S 1
-1 1.251500E-01 1.000000E+00
-S 1
-1 0.0455930 1.0000000
-P 13
-1 8.676500E+03 4.357000E-04
-2 2.055900E+03 3.781500E-03
-3 6.662300E+02 2.047820E-02
-4 2.531000E+02 7.928340E-02
-5 1.061200E+02 2.178473E-01
-6 4.724200E+01 3.878585E-01
-7 2.182500E+01 3.594350E-01
-8 9.968400E+00 1.121995E-01
-9 4.517100E+00 4.387400E-03
-10 1.998200E+00 1.780900E-03
-11 7.098800E-01 -4.576000E-04
-12 2.814500E-01 2.122000E-04
-13 1.020400E-01 -7.340000E-05
-P 9
-1 6.633000E+02 -6.521450E-04
-2 1.568000E+02 -5.194450E-03
-3 4.998000E+01 -2.469380E-02
-4 1.842000E+01 -7.281670E-02
-5 7.240000E+00 -1.340300E-01
-6 2.922000E+00 -9.477420E-02
-7 1.022000E+00 2.622890E-01
-8 3.818000E-01 5.646670E-01
-9 1.301000E-01 3.412500E-01
-P 1
-1 1.022000E+00 1.000000E+00
-P 1
-1 1.301000E-01 1.000000E+00
-P 1
-1 0.0419000 1.0000000
-D 1
-1 1.046000E+00 1.000000E+00
-D 1
-1 3.440000E-01 1.000000E+00
-D 1
-1 0.1350000 1.0000000
-F 1
-1 7.060000E-01 1.0000000
-F 1
-1 0.3120000 1.0000000
-
-CHLORINE
-S 15
-1 4.561000E+05 4.929700E-05
-2 6.833000E+04 3.830290E-04
-3 1.555000E+04 2.008540E-03
-4 4.405000E+03 8.385580E-03
-5 1.439000E+03 2.947030E-02
-6 5.204000E+02 8.783250E-02
-7 2.031000E+02 2.114730E-01
-8 8.396000E+01 3.653640E-01
-9 3.620000E+01 3.408840E-01
-10 1.583000E+01 1.021330E-01
-11 6.334000E+00 3.116750E-03
-12 2.694000E+00 1.057510E-03
-13 9.768000E-01 -3.780000E-04
-14 4.313000E-01 1.561360E-04
-15 1.625000E-01 -5.141260E-05
-S 15
-1 4.561000E+05 -1.383040E-05
-2 6.833000E+04 -1.072790E-04
-3 1.555000E+04 -5.650830E-04
-4 4.405000E+03 -2.361350E-03
-5 1.439000E+03 -8.458860E-03
-6 5.204000E+02 -2.596380E-02
-7 2.031000E+02 -6.863620E-02
-8 8.396000E+01 -1.418740E-01
-9 3.620000E+01 -1.993190E-01
-10 1.583000E+01 -1.956620E-02
-11 6.334000E+00 4.997410E-01
-12 2.694000E+00 5.637360E-01
-13 9.768000E-01 7.903250E-02
-14 4.313000E-01 -8.350910E-03
-15 1.625000E-01 2.324560E-03
-S 15
-1 4.561000E+05 4.185460E-06
-2 6.833000E+04 3.243950E-05
-3 1.555000E+04 1.711050E-04
-4 4.405000E+03 7.141760E-04
-5 1.439000E+03 2.567050E-03
-6 5.204000E+02 7.885520E-03
-7 2.031000E+02 2.108670E-02
-8 8.396000E+01 4.422640E-02
-9 3.620000E+01 6.516700E-02
-10 1.583000E+01 6.030120E-03
-11 6.334000E+00 -2.064950E-01
-12 2.694000E+00 -4.058710E-01
-13 9.768000E-01 7.595580E-02
-14 4.313000E-01 7.256610E-01
-15 1.625000E-01 3.944230E-01
-S 1
-1 9.768000E-01 1.000000E+00
-S 1
-1 1.625000E-01 1.000000E+00
-S 1
-1 0.0591000 1.0000000
-P 9
-1 6.633000E+02 2.404480E-03
-2 1.568000E+02 1.921480E-02
-3 4.998000E+01 8.850970E-02
-4 1.842000E+01 2.560200E-01
-5 7.240000E+00 4.369270E-01
-6 2.922000E+00 3.503340E-01
-7 1.022000E+00 5.854950E-02
-8 3.818000E-01 -4.584230E-03
-9 1.301000E-01 2.269700E-03
-P 9
-1 6.633000E+02 -6.521450E-04
-2 1.568000E+02 -5.194450E-03
-3 4.998000E+01 -2.469380E-02
-4 1.842000E+01 -7.281670E-02
-5 7.240000E+00 -1.340300E-01
-6 2.922000E+00 -9.477420E-02
-7 1.022000E+00 2.622890E-01
-8 3.818000E-01 5.646670E-01
-9 1.301000E-01 3.412500E-01
-P 1
-1 1.022000E+00 1.000000E+00
-P 1
-1 1.301000E-01 1.000000E+00
-P 1
-1 0.0419000 1.0000000
-D 1
-1 1.046000E+00 1.000000E+00
-D 1
-1 3.440000E-01 1.000000E+00
-D 1
-1 0.1350000 1.0000000
-F 1
-1 7.060000E-01 1.0000000
-F 1
-1 0.3120000 1.0000000
-
-BROMINE
-S 20
-1 1.063900E+07 5.900000E-06
-2 1.593400E+06 4.610000E-05
-3 3.626100E+05 2.422000E-04
-4 1.027000E+05 1.022600E-03
-5 3.350100E+04 3.711300E-03
-6 1.209300E+04 1.197850E-02
-7 4.715900E+03 3.469270E-02
-8 1.955600E+03 8.912390E-02
-9 8.526100E+02 1.934557E-01
-10 3.876700E+02 3.209019E-01
-11 1.826800E+02 3.299233E-01
-12 8.824500E+01 1.494121E-01
-13 3.926300E+01 1.499380E-02
-14 1.923400E+01 -9.165000E-04
-15 9.405700E+00 4.380000E-04
-16 4.160100E+00 -2.398000E-04
-17 1.899500E+00 7.360000E-05
-18 6.047200E-01 -3.670000E-05
-19 3.011400E-01 2.390000E-05
-20 1.251500E-01 -5.600000E-06
-S 20
-1 1.063900E+07 -1.900000E-06
-2 1.593400E+06 -1.450000E-05
-3 3.626100E+05 -7.610000E-05
-4 1.027000E+05 -3.210000E-04
-5 3.350100E+04 -1.170900E-03
-6 1.209300E+04 -3.796800E-03
-7 4.715900E+03 -1.123070E-02
-8 1.955600E+03 -2.992770E-02
-9 8.526100E+02 -7.127060E-02
-10 3.876700E+02 -1.403136E-01
-11 1.826800E+02 -2.030763E-01
-12 8.824500E+01 -9.609850E-02
-13 3.926300E+01 3.558086E-01
-14 1.923400E+01 5.921792E-01
-15 9.405700E+00 2.215977E-01
-16 4.160100E+00 1.376480E-02
-17 1.899500E+00 8.395000E-04
-18 6.047200E-01 -4.510000E-05
-19 3.011400E-01 -8.500000E-06
-20 1.251500E-01 -1.240000E-05
-S 20
-1 1.063900E+07 7.000000E-07
-2 1.593400E+06 5.700000E-06
-3 3.626100E+05 3.030000E-05
-4 1.027000E+05 1.275000E-04
-5 3.350100E+04 4.659000E-04
-6 1.209300E+04 1.509600E-03
-7 4.715900E+03 4.485200E-03
-8 1.955600E+03 1.198350E-02
-9 8.526100E+02 2.895710E-02
-10 3.876700E+02 5.815660E-02
-11 1.826800E+02 8.881330E-02
-12 8.824500E+01 4.452440E-02
-13 3.926300E+01 -2.060387E-01
-14 1.923400E+01 -5.127017E-01
-15 9.405700E+00 -1.509349E-01
-16 4.160100E+00 6.789203E-01
-17 1.899500E+00 5.817697E-01
-18 6.047200E-01 4.675550E-02
-19 3.011400E-01 -1.118250E-02
-20 1.251500E-01 2.440200E-03
-S 20
-1 1.063900E+07 -2.000000E-07
-2 1.593400E+06 -1.800000E-06
-3 3.626100E+05 -9.300000E-06
-4 1.027000E+05 -3.910000E-05
-5 3.350100E+04 -1.428000E-04
-6 1.209300E+04 -4.628000E-04
-7 4.715900E+03 -1.375000E-03
-8 1.955600E+03 -3.678400E-03
-9 8.526100E+02 -8.898100E-03
-10 3.876700E+02 -1.795290E-02
-11 1.826800E+02 -2.757320E-02
-12 8.824500E+01 -1.409530E-02
-13 3.926300E+01 6.725610E-02
-14 1.923400E+01 1.766928E-01
-15 9.405700E+00 5.288610E-02
-16 4.160100E+00 -3.075955E-01
-17 1.899500E+00 -4.700658E-01
-18 6.047200E-01 2.558761E-01
-19 3.011400E-01 6.980341E-01
-20 1.251500E-01 2.967256E-01
-S 1
-1 6.047200E-01 1.000000E+00
-S 1
-1 1.251500E-01 1.000000E+00
-S 1
-1 0.0455930 1.0000000
-P 13
-1 8.676500E+03 4.357000E-04
-2 2.055900E+03 3.781500E-03
-3 6.662300E+02 2.047820E-02
-4 2.531000E+02 7.928340E-02
-5 1.061200E+02 2.178473E-01
-6 4.724200E+01 3.878585E-01
-7 2.182500E+01 3.594350E-01
-8 9.968400E+00 1.121995E-01
-9 4.517100E+00 4.387400E-03
-10 1.998200E+00 1.780900E-03
-11 7.098800E-01 -4.576000E-04
-12 2.814500E-01 2.122000E-04
-13 1.020400E-01 -7.340000E-05
-P 13
-1 8.676500E+03 -1.748000E-04
-2 2.055900E+03 -1.526300E-03
-3 6.662300E+02 -8.339900E-03
-4 2.531000E+02 -3.322030E-02
-5 1.061200E+02 -9.541800E-02
-6 4.724200E+01 -1.824026E-01
-7 2.182500E+01 -1.558308E-01
-8 9.968400E+00 1.867899E-01
-9 4.517100E+00 5.427733E-01
-10 1.998200E+00 3.873309E-01
-11 7.098800E-01 4.530690E-02
-12 2.814500E-01 -4.378400E-03
-13 1.020400E-01 1.811100E-03
-P 13
-1 8.676500E+03 4.510000E-05
-2 2.055900E+03 3.964000E-04
-3 6.662300E+02 2.155500E-03
-4 2.531000E+02 8.672000E-03
-5 1.061200E+02 2.486800E-02
-6 4.724200E+01 4.854720E-02
-7 2.182500E+01 3.961560E-02
-8 9.968400E+00 -6.057490E-02
-9 4.517100E+00 -1.871699E-01
-10 1.998200E+00 -1.377757E-01
-11 7.098800E-01 2.928021E-01
-12 2.814500E-01 5.760896E-01
-13 1.020400E-01 3.078617E-01
-P 1
-1 7.098800E-01 1.000000E+00
-P 1
-1 1.020400E-01 1.000000E+00
-P 1
-1 0.0351420 1.0000000
-D 8
-1 4.038300E+02 1.473200E-03
-2 1.211700E+02 1.267250E-02
-3 4.634500E+01 5.804510E-02
-4 1.972100E+01 1.705103E-01
-5 8.862400E+00 3.185958E-01
-6 3.996200E+00 3.845023E-01
-7 1.763600E+00 2.737737E-01
-8 7.061900E-01 7.439670E-02
-D 1
-1 7.061900E-01 1.000000E+00
-D 1
-1 2.639000E-01 1.000000E+00
-D 1
-1 0.1047000 1.0000000
-F 1
-1 5.515000E-01 1.0000000
-F 1
-1 0.2580000 1.0000000
-
-
-
-
-
#define chbrclf_shell_num 72
-#define chbrclf_prim_num 297
-#define chbrclf_ao_num 263
-
-int64_t chbrclf_basis_nucleus_index [chbrclf_nucl_num] = {0, 14, 23, 37, 53};
-
-int64_t chbrclf_basis_nucleus_shell_num [chbrclf_nucl_num] = {14, 9, 14, 16, 19}; // C, H, F, Cl, Br
-
-int32_t chbrclf_basis_shell_ang_mom [chbrclf_shell_num] =
- {0, 0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 1, 1, 1, 2, 2, 0,
- 0, 0, 0, 0, 1, 1, 1, 1, 2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1,
- 2, 2, 2, 3, 3, 0, 0, 0, 0, 0, 0, 0, 1, 1, 1, 1, 1, 1, 2, 2, 2, 2, 3, 3};
-
-int64_t chbrclf_basis_shell_prim_num [chbrclf_shell_num] =
- {10, 10, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 10,
- 10, 1, 1, 1, 5, 1, 1, 1, 1, 1, 1, 1, 1, 15, 15, 15, 1, 1, 1, 9, 9, 1, 1, 1,
- 1, 1, 1, 1, 1, 20, 20, 20, 20, 1, 1, 1, 13, 13, 13, 1, 1, 1, 8, 1, 1, 1, 1,
- 1};
-
-int64_t chbrclf_basis_shell_prim_index [chbrclf_shell_num] =
- {0, 10, 20, 21, 22, 23, 28, 29, 30, 31, 32, 33, 34, 35, 36, 41, 42, 43, 44,
- 45, 46, 47, 48, 49, 59, 69, 70, 71, 72, 77, 78, 79, 80, 81, 82, 83, 84, 85,
- 100, 115, 130, 131, 132, 133, 142, 151, 152, 153, 154, 155, 156, 157, 158,
- 159, 179, 199, 219, 239, 240, 241, 242, 255, 268, 281, 282, 283, 284, 292,
- 293, 294, 295, 296};
-
-double chbrclf_basis_shell_factor [chbrclf_shell_num] =
- {1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
- 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
- 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.,
- 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1., 1.};
-
-double chbrclf_basis_ao_factor [chbrclf_ao_num] = {
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.7320508075688772e+00, 1.7320508075688772e+00, 9.9999999999999978e-01,
- 1.7320508075688772e+00, 9.9999999999999978e-01, 1.0000000000000000e+00,
- 1.7320508075688772e+00, 1.7320508075688772e+00, 1.0000000000000000e+00,
- 1.7320508075688772e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.7320508075688776e+00, 1.7320508075688776e+00, 1.0000000000000000e+00,
- 1.7320508075688776e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 2.2360679774997894e+00, 2.2360679774997894e+00, 2.2360679774997898e+00,
- 3.8729833462074166e+00, 2.2360679774997894e+00, 1.0000000000000000e+00,
- 2.2360679774997898e+00, 2.2360679774997894e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 2.2360679774997894e+00, 2.2360679774997894e+00,
- 2.2360679774997894e+00, 3.8729833462074157e+00, 2.2360679774997894e+00,
- 1.0000000000000000e+00, 2.2360679774997894e+00, 2.2360679774997894e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000002e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.7320508075688774e+00, 1.7320508075688772e+00, 1.0000000000000000e+00,
- 1.7320508075688774e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.7320508075688776e+00, 1.7320508075688776e+00, 1.0000000000000000e+00,
- 1.7320508075688776e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000002e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.7320508075688774e+00,
- 1.7320508075688774e+00, 1.0000000000000000e+00, 1.7320508075688774e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.7320508075688772e+00,
- 1.7320508075688772e+00, 1.0000000000000000e+00, 1.7320508075688772e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.7320508075688774e+00,
- 1.7320508075688774e+00, 1.0000000000000000e+00, 1.7320508075688774e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 2.2360679774997902e+00,
- 2.2360679774997902e+00, 2.2360679774997902e+00, 3.8729833462074170e+00,
- 2.2360679774997902e+00, 1.0000000000000000e+00, 2.2360679774997902e+00,
- 2.2360679774997902e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 2.2360679774997902e+00, 2.2360679774997902e+00, 2.2360679774997902e+00,
- 3.8729833462074170e+00, 2.2360679774997902e+00, 1.0000000000000000e+00,
- 2.2360679774997902e+00, 2.2360679774997902e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.7320508075688770e+00, 1.7320508075688770e+00,
- 1.0000000000000000e+00, 1.7320508075688770e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.7320508075688774e+00, 1.7320508075688774e+00,
- 1.0000000000000000e+00, 1.7320508075688774e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.7320508075688770e+00, 1.7320508075688770e+00,
- 1.0000000000000000e+00, 1.7320508075688770e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 2.2360679774997898e+00, 2.2360679774997898e+00,
- 2.2360679774997902e+00, 3.8729833462074170e+00, 2.2360679774997898e+00,
- 9.9999999999999989e-01, 2.2360679774997902e+00, 2.2360679774997898e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 2.2360679774997894e+00,
- 2.2360679774997894e+00, 2.2360679774997894e+00, 3.8729833462074175e+00,
- 2.2360679774997894e+00, 1.0000000000000000e+00, 2.2360679774997894e+00,
- 2.2360679774997894e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.7320508075688774e+00, 1.7320508075688774e+00,
- 1.0000000000000000e+00, 1.7320508075688774e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.7320508075688772e+00, 1.7320508075688772e+00,
- 1.0000000000000000e+00, 1.7320508075688772e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.7320508075688776e+00, 1.7320508075688776e+00,
- 1.0000000000000000e+00, 1.7320508075688776e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.7320508075688774e+00, 1.7320508075688774e+00,
- 1.0000000000000000e+00, 1.7320508075688774e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 2.2360679774997898e+00, 2.2360679774997898e+00,
- 2.2360679774997898e+00, 3.8729833462074170e+00, 2.2360679774997898e+00,
- 1.0000000000000000e+00, 2.2360679774997898e+00, 2.2360679774997898e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 2.2360679774997902e+00,
- 2.2360679774997898e+00, 2.2360679774997902e+00, 3.8729833462074170e+00,
- 2.2360679774997898e+00, 1.0000000000000002e+00, 2.2360679774997902e+00,
- 2.2360679774997902e+00, 1.0000000000000000e+00};
-
-int64_t chbrclf_basis_ao_shell [chbrclf_ao_num] =
- {0, 1, 2, 3, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 9, 9, 9, 10, 10, 10,
- 10, 10, 10, 11, 11, 11, 11, 11, 11, 12, 12, 12, 12, 12, 12, 12, 12, 12, 12, 13,
- 13, 13, 13, 13, 13, 13, 13, 13, 13, 14, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20,
- 20, 20, 21, 21, 21, 21, 21, 21, 22, 22, 22, 22, 22, 22, 23, 24, 25, 26, 27, 28,
- 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32, 32, 32, 32, 33, 33, 33,
- 33, 33, 33, 34, 34, 34, 34, 34, 34, 35, 35, 35, 35, 35, 35, 35, 35, 35, 35, 36,
- 36, 36, 36, 36, 36, 36, 36, 36, 36, 37, 38, 39, 40, 41, 42, 43, 43, 43, 44, 44,
- 44, 45, 45, 45, 46, 46, 46, 47, 47, 47, 48, 48, 48, 48, 48, 48, 49, 49, 49, 49,
- 49, 49, 50, 50, 50, 50, 50, 50, 51, 51, 51, 51, 51, 51, 51, 51, 51, 51, 52, 52,
- 52, 52, 52, 52, 52, 52, 52, 52, 53, 54, 55, 56, 57, 58, 59, 60, 60, 60, 61, 61,
- 61, 62, 62, 62, 63, 63, 63, 64, 64, 64, 65, 65, 65, 66, 66, 66, 66, 66, 66, 67,
- 67, 67, 67, 67, 67, 68, 68, 68, 68, 68, 68, 69, 69, 69, 69, 69, 69, 70, 70, 70,
- 70, 70, 70, 70, 70, 70, 70, 71, 71, 71, 71, 71, 71, 71, 71, 71, 71};
-
-double chbrclf_basis_exponent [chbrclf_prim_num] =
- {8.2360000000000000e+03, 1.2350000000000000e+03, 2.8080000000000001e+02,
- 7.9269999999999996e+01, 2.5590000000000000e+01, 8.9969999999999999e+00,
- 3.3190000000000000e+00, 9.0590000000000004e-01, 3.6430000000000001e-01,
- 1.2850000000000000e-01, 8.2360000000000000e+03, 1.2350000000000000e+03,
- 2.8080000000000001e+02, 7.9269999999999996e+01, 2.5590000000000000e+01,
- 8.9969999999999999e+00, 3.3190000000000000e+00, 9.0590000000000004e-01,
- 3.6430000000000001e-01, 1.2850000000000000e-01, 9.0590000000000004e-01,
- 1.2850000000000000e-01, 4.4019999999999997e-02, 1.8710000000000001e+01,
- 4.1330000000000000e+00, 1.2000000000000000e+00, 3.8269999999999998e-01,
- 1.2089999999999999e-01, 3.8269999999999998e-01, 1.2089999999999999e-01,
- 3.5690000000000000e-02, 1.0970000000000000e+00, 3.1800000000000000e-01,
- 1.0000000000000001e-01, 7.6100000000000001e-01, 2.6800000000000002e-01,
- 3.3869999999999997e+01, 5.0949999999999998e+00, 1.1590000000000000e+00,
- 3.2579999999999998e-01, 1.0270000000000000e-01, 3.2579999999999998e-01,
- 1.0270000000000000e-01, 2.5260000000000001e-02, 1.4070000000000000e+00,
- 3.8800000000000001e-01, 1.0199999999999999e-01, 1.0569999999999999e+00,
- 2.4700000000000000e-01, 1.9500000000000000e+04, 2.9230000000000000e+03,
- 6.6450000000000000e+02, 1.8750000000000000e+02, 6.0619999999999997e+01,
- 2.1420000000000002e+01, 7.9500000000000002e+00, 2.2570000000000001e+00,
- 8.8149999999999995e-01, 3.0409999999999998e-01, 1.9500000000000000e+04,
- 2.9230000000000000e+03, 6.6450000000000000e+02, 1.8750000000000000e+02,
- 6.0619999999999997e+01, 2.1420000000000002e+01, 7.9500000000000002e+00,
- 2.2570000000000001e+00, 8.8149999999999995e-01, 3.0409999999999998e-01,
- 2.2570000000000001e+00, 3.0409999999999998e-01, 9.1579999999999995e-02,
- 4.3880000000000003e+01, 9.9260000000000002e+00, 2.9300000000000002e+00,
- 9.1320000000000001e-01, 2.6719999999999999e-01, 9.1320000000000001e-01,
- 2.6719999999999999e-01, 7.3609999999999995e-02, 3.1070000000000002e+00,
- 8.5499999999999998e-01, 2.9199999999999998e-01, 1.9170000000000000e+00,
- 7.2399999999999998e-01, 4.5610000000000000e+05, 6.8330000000000000e+04,
- 1.5550000000000000e+04, 4.4050000000000000e+03, 1.4390000000000000e+03,
- 5.2039999999999998e+02, 2.0309999999999999e+02, 8.3959999999999994e+01,
- 3.6200000000000003e+01, 1.5830000000000000e+01, 6.3339999999999996e+00,
- 2.6940000000000000e+00, 9.7680000000000000e-01, 4.3130000000000002e-01,
- 1.6250000000000001e-01, 4.5610000000000000e+05, 6.8330000000000000e+04,
- 1.5550000000000000e+04, 4.4050000000000000e+03, 1.4390000000000000e+03,
- 5.2039999999999998e+02, 2.0309999999999999e+02, 8.3959999999999994e+01,
- 3.6200000000000003e+01, 1.5830000000000000e+01, 6.3339999999999996e+00,
- 2.6940000000000000e+00, 9.7680000000000000e-01, 4.3130000000000002e-01,
- 1.6250000000000001e-01, 4.5610000000000000e+05, 6.8330000000000000e+04,
- 1.5550000000000000e+04, 4.4050000000000000e+03, 1.4390000000000000e+03,
- 5.2039999999999998e+02, 2.0309999999999999e+02, 8.3959999999999994e+01,
- 3.6200000000000003e+01, 1.5830000000000000e+01, 6.3339999999999996e+00,
- 2.6940000000000000e+00, 9.7680000000000000e-01, 4.3130000000000002e-01,
- 1.6250000000000001e-01, 9.7680000000000000e-01, 1.6250000000000001e-01,
- 5.9100000000000000e-02, 6.6329999999999995e+02, 1.5680000000000001e+02,
- 4.9979999999999997e+01, 1.8420000000000002e+01, 7.2400000000000002e+00,
- 2.9220000000000002e+00, 1.0220000000000000e+00, 3.8179999999999997e-01,
- 1.3009999999999999e-01, 6.6329999999999995e+02, 1.5680000000000001e+02,
- 4.9979999999999997e+01, 1.8420000000000002e+01, 7.2400000000000002e+00,
- 2.9220000000000002e+00, 1.0220000000000000e+00, 3.8179999999999997e-01,
- 1.3009999999999999e-01, 1.0220000000000000e+00, 1.3009999999999999e-01,
- 4.1900000000000000e-02, 1.0460000000000000e+00, 3.4399999999999997e-01,
- 1.3500000000000001e-01, 7.0599999999999996e-01, 3.1200000000000000e-01,
- 1.0639000000000000e+07, 1.5934000000000000e+06, 3.6261000000000000e+05,
- 1.0270000000000000e+05, 3.3501000000000000e+04, 1.2093000000000000e+04,
- 4.7158999999999996e+03, 1.9555999999999999e+03, 8.5261000000000001e+02,
- 3.8767000000000002e+02, 1.8268000000000001e+02, 8.8245000000000005e+01,
- 3.9262999999999998e+01, 1.9234000000000002e+01, 9.4056999999999995e+00,
- 4.1600999999999999e+00, 1.8995000000000000e+00, 6.0472000000000004e-01,
- 3.0114000000000002e-01, 1.2515000000000001e-01, 1.0639000000000000e+07,
- 1.5934000000000000e+06, 3.6261000000000000e+05, 1.0270000000000000e+05,
- 3.3501000000000000e+04, 1.2093000000000000e+04, 4.7158999999999996e+03,
- 1.9555999999999999e+03, 8.5261000000000001e+02, 3.8767000000000002e+02,
- 1.8268000000000001e+02, 8.8245000000000005e+01, 3.9262999999999998e+01,
- 1.9234000000000002e+01, 9.4056999999999995e+00, 4.1600999999999999e+00,
- 1.8995000000000000e+00, 6.0472000000000004e-01, 3.0114000000000002e-01,
- 1.2515000000000001e-01, 1.0639000000000000e+07, 1.5934000000000000e+06,
- 3.6261000000000000e+05, 1.0270000000000000e+05, 3.3501000000000000e+04,
- 1.2093000000000000e+04, 4.7158999999999996e+03, 1.9555999999999999e+03,
- 8.5261000000000001e+02, 3.8767000000000002e+02, 1.8268000000000001e+02,
- 8.8245000000000005e+01, 3.9262999999999998e+01, 1.9234000000000002e+01,
- 9.4056999999999995e+00, 4.1600999999999999e+00, 1.8995000000000000e+00,
- 6.0472000000000004e-01, 3.0114000000000002e-01, 1.2515000000000001e-01,
- 1.0639000000000000e+07, 1.5934000000000000e+06, 3.6261000000000000e+05,
- 1.0270000000000000e+05, 3.3501000000000000e+04, 1.2093000000000000e+04,
- 4.7158999999999996e+03, 1.9555999999999999e+03, 8.5261000000000001e+02,
- 3.8767000000000002e+02, 1.8268000000000001e+02, 8.8245000000000005e+01,
- 3.9262999999999998e+01, 1.9234000000000002e+01, 9.4056999999999995e+00,
- 4.1600999999999999e+00, 1.8995000000000000e+00, 6.0472000000000004e-01,
- 3.0114000000000002e-01, 1.2515000000000001e-01, 6.0472000000000004e-01,
- 1.2515000000000001e-01, 4.5593000000000002e-02, 8.6765000000000000e+03,
- 2.0559000000000001e+03, 6.6623000000000002e+02, 2.5309999999999999e+02,
- 1.0612000000000000e+02, 4.7241999999999997e+01, 2.1824999999999999e+01,
- 9.9684000000000008e+00, 4.5171000000000001e+00, 1.9982000000000000e+00,
- 7.0987999999999996e-01, 2.8144999999999998e-01, 1.0204000000000001e-01,
- 8.6765000000000000e+03, 2.0559000000000001e+03, 6.6623000000000002e+02,
- 2.5309999999999999e+02, 1.0612000000000000e+02, 4.7241999999999997e+01,
- 2.1824999999999999e+01, 9.9684000000000008e+00, 4.5171000000000001e+00,
- 1.9982000000000000e+00, 7.0987999999999996e-01, 2.8144999999999998e-01,
- 1.0204000000000001e-01, 8.6765000000000000e+03, 2.0559000000000001e+03,
- 6.6623000000000002e+02, 2.5309999999999999e+02, 1.0612000000000000e+02,
- 4.7241999999999997e+01, 2.1824999999999999e+01, 9.9684000000000008e+00,
- 4.5171000000000001e+00, 1.9982000000000000e+00, 7.0987999999999996e-01,
- 2.8144999999999998e-01, 1.0204000000000001e-01, 7.0987999999999996e-01,
- 1.0204000000000001e-01, 3.5142000000000000e-02, 4.0382999999999998e+02,
- 1.2117000000000000e+02, 4.6344999999999999e+01, 1.9721000000000000e+01,
- 8.8623999999999992e+00, 3.9962000000000000e+00, 1.7636000000000001e+00,
- 7.0618999999999998e-01, 7.0618999999999998e-01, 2.6390000000000002e-01,
- 1.0470000000000000e-01, 5.5149999999999999e-01, 2.5800000000000001e-01};
-
-double chbrclf_basis_coefficient [chbrclf_prim_num] =
- {5.3100000000000000e-04, 4.1079999999999997e-03, 2.1087000000000002e-02,
- 8.1852999999999995e-02, 2.3481700000000000e-01, 4.3440099999999998e-01,
- 3.4612900000000002e-01, 3.9378000000000003e-02, -8.9829999999999997e-03,
- 2.3850000000000000e-03, -1.1300000000000000e-04, -8.7799999999999998e-04,
- -4.5399999999999998e-03, -1.8133000000000000e-02, -5.5759999999999997e-02,
- -1.2689500000000001e-01, -1.7035200000000000e-01, 1.4038200000000001e-01,
- 5.9868399999999999e-01, 3.9538899999999999e-01, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.4031000000000000e-02,
- 8.6865999999999999e-02, 2.9021599999999997e-01, 5.0100800000000001e-01,
- 3.4340599999999999e-01, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 6.0679999999999996e-03, 4.5308000000000001e-02, 2.0282200000000000e-01,
- 5.0390299999999999e-01, 3.8342100000000001e-01, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 5.0699999999999996e-04, 3.9230000000000003e-03,
- 2.0199999999999999e-02, 7.9009999999999997e-02, 2.3043900000000000e-01,
- 4.3287199999999998e-01, 3.4996400000000000e-01, 4.3233000000000001e-02,
- -7.8919999999999997e-03, 2.3839999999999998e-03, -1.1700000000000000e-04,
- -9.1200000000000005e-04, -4.7169999999999998e-03, -1.9085999999999999e-02,
- -5.9655000000000000e-02, -1.4001000000000000e-01, -1.7678199999999999e-01,
- 1.7162500000000000e-01, 6.0504300000000000e-01, 3.6951200000000001e-01,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.6664999999999999e-02, 1.0447200000000000e-01, 3.1725999999999999e-01,
- 4.8734300000000003e-01, 3.3460400000000001e-01, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 4.9296999999999999e-05, 3.8302900000000001e-04,
- 2.0085400000000001e-03, 8.3855800000000001e-03, 2.9470300000000001e-02,
- 8.7832499999999994e-02, 2.1147299999999999e-01, 3.6536400000000002e-01,
- 3.4088400000000002e-01, 1.0213300000000000e-01, 3.1167500000000002e-03,
- 1.0575100000000000e-03, -3.7800000000000003e-04, 1.5613600000000000e-04,
- -5.1412600000000003e-05, -1.3830400000000001e-05, -1.0727900000000000e-04,
- -5.6508299999999997e-04, -2.3613499999999999e-03, -8.4588600000000003e-03,
- -2.5963799999999999e-02, -6.8636199999999994e-02, -1.4187400000000000e-01,
- -1.9931900000000000e-01, -1.9566199999999999e-02, 4.9974099999999999e-01,
- 5.6373600000000001e-01, 7.9032500000000006e-02, -8.3509099999999996e-03,
- 2.3245599999999998e-03, 4.1854599999999997e-06, 3.2439500000000000e-05,
- 1.7110500000000001e-04, 7.1417599999999996e-04, 2.5670500000000000e-03,
- 7.8855200000000000e-03, 2.1086700000000000e-02, 4.4226399999999999e-02,
- 6.5167000000000003e-02, 6.0301199999999999e-03, -2.0649500000000001e-01,
- -4.0587099999999998e-01, 7.5955800000000004e-02, 7.2566100000000000e-01,
- 3.9442300000000002e-01, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 2.4044800000000001e-03, 1.9214800000000001e-02,
- 8.8509699999999997e-02, 2.5602000000000003e-01, 4.3692700000000001e-01,
- 3.5033399999999998e-01, 5.8549499999999997e-02, -4.5842299999999999e-03,
- 2.2696999999999999e-03, -6.5214500000000003e-04, -5.1944499999999998e-03,
- -2.4693799999999998e-02, -7.2816699999999998e-02, -1.3403000000000001e-01,
- -9.4774200000000003e-02, 2.6228899999999999e-01, 5.6466700000000003e-01,
- 3.4125000000000000e-01, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 5.9000000000000003e-06, 4.6100000000000002e-05, 2.4220000000000001e-04,
- 1.0226000000000000e-03, 3.7112999999999998e-03, 1.1978500000000000e-02,
- 3.4692700000000000e-02, 8.9123900000000006e-02, 1.9345570000000001e-01,
- 3.2090190000000002e-01, 3.2992329999999997e-01, 1.4941209999999999e-01,
- 1.4993800000000000e-02, -9.1650000000000000e-04, 4.3800000000000002e-04,
- -2.3980000000000000e-04, 7.3600000000000000e-05, -3.6699999999999998e-05,
- 2.3900000000000002e-05, -5.5999999999999997e-06, -1.9000000000000000e-06,
- -1.4500000000000000e-05, -7.6100000000000007e-05, -3.2100000000000000e-04,
- -1.1708999999999999e-03, -3.7967999999999999e-03, -1.1230700000000000e-02,
- -2.9927700000000002e-02, -7.1270600000000003e-02, -1.4031360000000001e-01,
- -2.0307629999999999e-01, -9.6098500000000003e-02, 3.5580859999999997e-01,
- 5.9217920000000002e-01, 2.2159770000000001e-01, 1.3764800000000001e-02,
- 8.3949999999999997e-04, -4.5099999999999998e-05, -8.4999999999999999e-06,
- -1.2400000000000000e-05, 6.9999999999999997e-07, 5.6999999999999996e-06,
- 3.0300000000000001e-05, 1.2750000000000001e-04, 4.6589999999999999e-04,
- 1.5096000000000000e-03, 4.4852000000000000e-03, 1.1983499999999999e-02,
- 2.8957100000000000e-02, 5.8156600000000003e-02, 8.8813299999999998e-02,
- 4.4524399999999999e-02, -2.0603869999999999e-01, -5.1270170000000004e-01,
- -1.5093490000000001e-01, 6.7892030000000003e-01, 5.8176969999999995e-01,
- 4.6755499999999998e-02, -1.1182500000000000e-02, 2.4402000000000000e-03,
- -1.9999999999999999e-07, -1.7999999999999999e-06, -9.3000000000000007e-06,
- -3.9100000000000002e-05, -1.4280000000000000e-04, -4.6279999999999997e-04,
- -1.3749999999999999e-03, -3.6784000000000001e-03, -8.8981000000000008e-03,
- -1.7952900000000001e-02, -2.7573199999999999e-02, -1.4095300000000000e-02,
- 6.7256099999999999e-02, 1.7669280000000001e-01, 5.2886099999999998e-02,
- -3.0759550000000002e-01, -4.7006579999999998e-01, 2.5587610000000000e-01,
- 6.9803409999999999e-01, 2.9672559999999998e-01, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 4.3570000000000002e-04,
- 3.7815000000000001e-03, 2.0478199999999998e-02, 7.9283400000000004e-02,
- 2.1784729999999999e-01, 3.8785849999999999e-01, 3.5943500000000000e-01,
- 1.1219949999999999e-01, 4.3873999999999996e-03, 1.7809000000000000e-03,
- -4.5760000000000001e-04, 2.1220000000000001e-04, -7.3399999999999995e-05,
- -1.7479999999999999e-04, -1.5263000000000000e-03, -8.3399000000000008e-03,
- -3.3220300000000001e-02, -9.5418000000000003e-02, -1.8240260000000000e-01,
- -1.5583079999999999e-01, 1.8678990000000001e-01, 5.4277330000000001e-01,
- 3.8733089999999998e-01, 4.5306899999999997e-02, -4.3784000000000002e-03,
- 1.8110999999999999e-03, 4.5099999999999998e-05, 3.9639999999999999e-04,
- 2.1554999999999999e-03, 8.6719999999999992e-03, 2.4868000000000001e-02,
- 4.8547199999999999e-02, 3.9615600000000001e-02, -6.0574900000000001e-02,
- -1.8716990000000000e-01, -1.3777570000000000e-01, 2.9280210000000001e-01,
- 5.7608959999999998e-01, 3.0786170000000002e-01, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.4732000000000000e-03,
- 1.2672500000000000e-02, 5.8045100000000002e-02, 1.7051030000000000e-01,
- 3.1859579999999998e-01, 3.8450230000000002e-01, 2.7377370000000001e-01,
- 7.4396699999999996e-02, 1.0000000000000000e+00, 1.0000000000000000e+00,
- 1.0000000000000000e+00, 1.0000000000000000e+00, 1.0000000000000000e+00};
-
-double chbrclf_basis_prim_factor [chbrclf_prim_num] =
- {6.1616545431994848e+02, 1.4847738511079908e+02, 4.8888635917437597e+01,
- 1.8933972232608955e+01, 8.1089160941724145e+00, 3.7024003863155635e+00,
- 1.7525302846177560e+00, 6.6179013183966806e-01, 3.3419848027174592e-01,
- 1.5296336817449557e-01, 6.1616545431994848e+02, 1.4847738511079908e+02,
- 4.8888635917437597e+01, 1.8933972232608955e+01, 8.1089160941724145e+00,
- 3.7024003863155635e+00, 1.7525302846177560e+00, 6.6179013183966806e-01,
- 3.3419848027174592e-01, 1.5296336817449557e-01, 6.6179013183966806e-01,
- 1.5296336817449557e-01, 6.8493225861981921e-02, 5.5466699238441954e+01,
- 8.3998560685400019e+00, 1.7902622143452276e+00, 4.2905519588435126e-01,
- 1.0161854305479753e-01, 4.2905519588435126e-01, 1.0161854305479753e-01,
- 2.2111758010684022e-02, 1.9354014159719681e+00, 2.2164447815916102e-01,
- 2.9269105913429974e-02, 7.9628755341813429e-01, 7.6077763383300537e-02,
- 1.0006253235944540e+01, 2.4169531573445120e+00, 7.9610924849766440e-01,
- 3.0734305383061117e-01, 1.2929684417481876e-01, 3.0734305383061117e-01,
- 1.2929684417481876e-01, 4.5158041868216925e-02, 2.1842769845268308e+00,
- 4.3649547399719840e-01, 8.2165651391863506e-02, 1.8135965626177861e+00,
- 1.4243906834168285e-01, 1.1760777961352585e+03, 2.8332291650568584e+02,
- 9.3278452222064189e+01, 3.6112790320330610e+01, 1.5483603491420400e+01,
- 7.0961811262237955e+00, 3.3743135718917610e+00, 1.3123774561862465e+00,
- 6.4837584903810197e-01, 2.9185854115641796e-01, 1.1760777961352585e+03,
- 2.8332291650568584e+02, 9.3278452222064189e+01, 3.6112790320330610e+01,
- 1.5483603491420400e+01, 7.0961811262237955e+00, 3.3743135718917610e+00,
- 1.3123774561862465e+00, 6.4837584903810197e-01, 2.9185854115641796e-01,
- 1.3123774561862465e+00, 2.9185854115641796e-01, 1.1864804090515012e-01,
- 1.6098053319659394e+02, 2.5113539500925100e+01, 5.4641751683240054e+00,
- 1.2724697488890255e+00, 2.7383291850797253e-01, 1.2724697488890255e+00,
- 2.7383291850797253e-01, 5.4652635549581594e-02, 1.1967588544907814e+01,
- 1.2512674783228661e+00, 1.9091033786232964e-01, 6.3658177914201666e+00,
- 7.1181350527019893e-01, 1.2508497509090121e+04, 3.0120949486045815e+03,
- 9.9244828879919498e+02, 3.8536256746518035e+02, 1.6651589181438584e+02,
- 7.7653861740552273e+01, 3.8343569039456206e+01, 1.9768076572700657e+01,
- 1.0518202315565855e+01, 5.6561481770276556e+00, 2.8455658258813377e+00,
- 1.4986778401686554e+00, 7.0026807980299932e-01, 3.7931034358525295e-01,
- 1.8241061862759339e-01, 1.2508497509090121e+04, 3.0120949486045815e+03,
- 9.9244828879919498e+02, 3.8536256746518035e+02, 1.6651589181438584e+02,
- 7.7653861740552273e+01, 3.8343569039456206e+01, 1.9768076572700657e+01,
- 1.0518202315565855e+01, 5.6561481770276556e+00, 2.8455658258813377e+00,
- 1.4986778401686554e+00, 7.0026807980299932e-01, 3.7931034358525295e-01,
- 1.8241061862759339e-01, 1.2508497509090121e+04, 3.0120949486045815e+03,
- 9.9244828879919498e+02, 3.8536256746518035e+02, 1.6651589181438584e+02,
- 7.7653861740552273e+01, 3.8343569039456206e+01, 1.9768076572700657e+01,
- 1.0518202315565855e+01, 5.6561481770276556e+00, 2.8455658258813377e+00,
- 1.4986778401686554e+00, 7.0026807980299932e-01, 3.7931034358525295e-01,
- 1.8241061862759339e-01, 7.0026807980299932e-01, 1.8241061862759339e-01,
- 8.5428091252337218e-02, 4.7981915824835833e+03, 7.9090197643220097e+02,
- 1.8942417420993877e+02, 5.4394140688380837e+01, 1.6928298001679121e+01,
- 5.4455324755334713e+00, 1.4647169510384077e+00, 4.2779429930932966e-01,
- 1.1137474138247395e-01, 4.7981915824835833e+03, 7.9090197643220097e+02,
- 1.8942417420993877e+02, 5.4394140688380837e+01, 1.6928298001679121e+01,
- 5.4455324755334713e+00, 1.4647169510384077e+00, 4.2779429930932966e-01,
- 1.1137474138247395e-01, 1.4647169510384077e+00, 1.1137474138247395e-01,
- 2.7021385701525968e-02, 1.7806964960637739e+00, 2.5432363995130330e-01,
- 4.9487276238674341e-02, 6.7261264398159915e-01, 1.0710316041250582e-01,
- 1.3276564169936487e+05, 3.1963453883259335e+04, 1.0531492549479324e+04,
- 4.0887252186430137e+03, 1.7648322054568350e+03, 8.2188420053589937e+02,
- 4.0558653897685440e+02, 2.0958978573126603e+02, 1.1245348234327012e+02,
- 6.2266827352587455e+01, 3.5414274108483511e+01, 2.0520014948183928e+01,
- 1.1178864762092555e+01, 6.5457935075374944e+00, 3.8278369835025656e+00,
- 2.0760505305870112e+00, 1.1531599898261422e+00, 4.8873770086696849e-01,
- 2.8972530369835303e-01, 1.4996269365355971e-01, 1.3276564169936487e+05,
- 3.1963453883259335e+04, 1.0531492549479324e+04, 4.0887252186430137e+03,
- 1.7648322054568350e+03, 8.2188420053589937e+02, 4.0558653897685440e+02,
- 2.0958978573126603e+02, 1.1245348234327012e+02, 6.2266827352587455e+01,
- 3.5414274108483511e+01, 2.0520014948183928e+01, 1.1178864762092555e+01,
- 6.5457935075374944e+00, 3.8278369835025656e+00, 2.0760505305870112e+00,
- 1.1531599898261422e+00, 4.8873770086696849e-01, 2.8972530369835303e-01,
- 1.4996269365355971e-01, 1.3276564169936487e+05, 3.1963453883259335e+04,
- 1.0531492549479324e+04, 4.0887252186430137e+03, 1.7648322054568350e+03,
- 8.2188420053589937e+02, 4.0558653897685440e+02, 2.0958978573126603e+02,
- 1.1245348234327012e+02, 6.2266827352587455e+01, 3.5414274108483511e+01,
- 2.0520014948183928e+01, 1.1178864762092555e+01, 6.5457935075374944e+00,
- 3.8278369835025656e+00, 2.0760505305870112e+00, 1.1531599898261422e+00,
- 4.8873770086696849e-01, 2.8972530369835303e-01, 1.4996269365355971e-01,
- 1.3276564169936487e+05, 3.1963453883259335e+04, 1.0531492549479324e+04,
- 4.0887252186430137e+03, 1.7648322054568350e+03, 8.2188420053589937e+02,
- 4.0558653897685440e+02, 2.0958978573126603e+02, 1.1245348234327012e+02,
- 6.2266827352587455e+01, 3.5414274108483511e+01, 2.0520014948183928e+01,
- 1.1178864762092555e+01, 6.5457935075374944e+00, 3.8278369835025656e+00,
- 2.0760505305870112e+00, 1.1531599898261422e+00, 4.8873770086696849e-01,
- 2.8972530369835303e-01, 1.4996269365355971e-01, 4.8873770086696849e-01,
- 1.4996269365355971e-01, 7.0320786489653203e-02, 1.1936329579215313e+05,
- 1.9732975244933248e+04, 4.8247000542937221e+03, 1.4389816948051262e+03,
- 4.8549709936386239e+02, 1.7654297142185436e+02, 6.7240804881705529e+01,
- 2.5247705079657806e+01, 9.3867385006594475e+00, 3.3864040992879496e+00,
- 9.2879798315626561e-01, 2.9220769881703862e-01, 8.2205930646140513e-02,
- 1.1936329579215313e+05, 1.9732975244933248e+04, 4.8247000542937221e+03,
- 1.4389816948051262e+03, 4.8549709936386239e+02, 1.7654297142185436e+02,
- 6.7240804881705529e+01, 2.5247705079657806e+01, 9.3867385006594475e+00,
- 3.3864040992879496e+00, 9.2879798315626561e-01, 2.9220769881703862e-01,
- 8.2205930646140513e-02, 1.1936329579215313e+05, 1.9732975244933248e+04,
- 4.8247000542937221e+03, 1.4389816948051262e+03, 4.8549709936386239e+02,
- 1.7654297142185436e+02, 6.7240804881705529e+01, 2.5247705079657806e+01,
- 9.3867385006594475e+00, 3.3864040992879496e+00, 9.2879798315626561e-01,
- 2.9220769881703862e-01, 8.2205930646140513e-02, 9.2879798315626561e-01,
- 8.2205930646140513e-02, 2.1688183591227813e-02, 5.9876577632594533e+04,
- 7.2836806319891484e+03, 1.3549226646722386e+03, 3.0376315094739988e+02,
- 7.4924579607137730e+01, 1.8590543353806009e+01, 4.4423176930919421e+00,
- 8.9541051939952665e-01, 8.9541051939952665e-01, 1.5992942988584680e-01,
- 3.1718756222897104e-02, 3.8586186799894789e-01, 6.9839124768946298e-02};
-
-
-
-
-
-
-
-
1.3 Molecular orbitals
-
-
-
#define chbrclf_mo_num ((int64_t ) 224)
-double chbrclf_mo_coef [chbrclf_mo_num*chbrclf_ao_num] =
-{
- -1.3236952540100101e-06,
- -3.6979280624901701e-06,
- 8.6325503981154896e-07,
- 1.0912777074612299e-06,
- -4.0382576017139401e-06,
- -7.5875696163543701e-07,
- -6.1361535913906900e-07,
- -3.5974591997566501e-07,
- 1.1731761831051400e-06,
- 3.5292686531577699e-07,
- 4.4577290529068599e-07,
- -3.6521564709909699e-06,
- -1.9922911818186299e-06,
- -3.6322148344032401e-06,
- 1.6161605424658600e-06,
- 1.2036610785093801e-06,
- 1.2354800740396001e-06,
- -1.5484590497430000e-07,
- 3.4123272090010202e-08,
- -2.3622815407295799e-08,
- 6.7206497164627698e-08,
- 6.6127749686030497e-08,
- 8.7869381726357894e-08,
- 1.0911430190961900e-06,
- 5.6667109152271099e-07,
- 4.5085825020607799e-07,
- 5.7206452244221901e-07,
- 6.6268477980491495e-07,
- -1.6628371588447300e-06,
- -1.5367552743690699e-07,
- 1.6350363394876299e-06,
- 4.3538169449000901e-07,
- 1.6932522648670801e-06,
- 2.6860904022611001e-06,
- -1.5395904931265799e-06,
- -6.3897746045509200e-08,
- -3.8417239741916998e-08,
- 4.4416901555830602e-08,
- 4.1657519080593197e-08,
- -2.8581757702395099e-08,
- 4.4088119173730798e-08,
- 8.2900904000313897e-08,
- -6.3032907374932701e-08,
- -7.2967166987905195e-08,
- 1.4121949620742299e-08,
- -1.1131471177315700e-07,
- -8.6082491741159305e-07,
- -4.2604948322211402e-07,
- 2.2939919699112900e-07,
- -6.0254073278694602e-07,
- -7.9355036436444403e-08,
- 7.1398097091346200e-07,
- 1.0771690050219999e-06,
- -9.7191192453909506e-08,
- -4.8598044319364601e-07,
- -1.8887627678418099e-08,
- 2.0393512487867501e-06,
- 6.8865239279398103e-06,
- -7.9158310298542699e-07,
- 3.7194723992959199e-08,
- 4.7343237520410601e-09,
- -5.0484380714424797e-08,
- -4.4771386578610801e-07,
- -6.0406072736034001e-07,
- -5.0667969798252401e-07,
- -1.1379640349094700e-06,
- -2.4030848212371902e-06,
- -1.6418368992533499e-06,
- -1.5425388584099401e-09,
- 1.1593138247822900e-07,
- 1.3798890005479000e-07,
- -1.9432870526600199e-08,
- 9.1892716681794795e-08,
- 2.0900843027758801e-08,
- 4.6599620503107702e-07,
- 3.5946951552483201e-07,
- 3.3293380076059898e-07,
- -4.7762082335565000e-07,
- 2.1451341315007100e-07,
- 1.1474219435841600e-08,
- -7.1413426820191696e-07,
- -1.2928965870331799e-06,
- 6.1702330680266698e-07,
- 1.5422603830570900e-06,
- 3.0882459084193199e-06,
- -9.4075338078368296e-07,
- -1.1027903513070800e-06,
- -7.9823920788022199e-07,
- 9.1269949085933802e-07,
- 1.1536512951816800e-06,
- 6.7370549962018296e-07,
- -1.0509873191091199e-06,
- -1.5369818667066101e-06,
- -7.7870612236754404e-07,
- -7.9228785775166002e-07,
- -1.3488189338355699e-06,
- -9.0846682889261403e-07,
- 1.0639705934342799e-09,
- -3.8904135561204101e-07,
- -3.3552344674785702e-07,
- -1.3262858248781401e-08,
- -3.7013359014377399e-07,
- 1.4315677576002200e-08,
- -2.7532606391362401e-08,
- 3.2359789670125699e-07,
- 2.5834880685973203e-07,
- 3.7086499788924299e-08,
- 3.9362639220844200e-07,
- -9.6421354722796405e-09,
- 3.2733917934088503e-07,
- 5.7328519032380200e-07,
- -1.6861703729658500e-07,
- 7.5584877817524005e-07,
- -2.1323181812002199e-07,
- -1.0833560119804401e-06,
- 2.1170125883905600e-07,
- -1.5373384611576599e-07,
- -1.9191867956125900e-07,
- -7.6409815610404206e-08,
- -4.7185766030175599e-07,
- -2.0775407738316799e-07,
- 2.9196294790979298e-07,
- -2.1299363123755300e-07,
- -2.3798906954220499e-07,
- 3.0191336572122099e-07,
- -8.3593533520043303e-08,
- 9.2314678143589303e-08,
- 2.3533877764158600e-07,
- -1.6420322339427901e-07,
- 3.6291412913178102e-07,
- 2.7654515832612403e-07,
- -3.6696944600608102e-07,
- 2.0920864154752101e-07,
- 4.0024516620219702e-07,
- -3.3154774485880998e-07,
- -5.8315274729988904e-07,
- -4.7549156878581802e-08,
- -4.5422724605157798e-07,
- 2.6765790659706600e-08,
- -5.7144109391650502e-08,
- 1.2945631870335800e-06,
- -1.5920426059144100e-06,
- -1.7474163210393000e-06,
- -1.8055249637981500e-06,
- -1.4959507843695600e-06,
- -2.0818849514281799e-06,
- -2.2710089571923601e-06,
- 1.5125750292025100e-06,
- 1.6700351796527500e-06,
- 1.7551514090339899e-06,
- 1.2551345441651001e-06,
- 1.8726589808055799e-06,
- 2.0792855402545298e-06,
- -5.0847575277127697e-07,
- -2.3332935932641300e-07,
- -2.2368624365416401e-07,
- -1.5538595322314000e-07,
- -3.6456214835892698e-08,
- -8.1766343565265604e-08,
- 6.6011051859565601e-08,
- -4.4045540167542397e-08,
- 8.9192545446844794e-08,
- 6.0952542132329198e-07,
- 5.5555706341291303e-08,
- 3.3662948133427598e-07,
- -3.0636558311159799e-07,
- -1.6255572469144501e-07,
- -3.0294969346499001e-07,
- -4.4767662156968701e-07,
- -1.4752404706624499e-07,
- -3.7473915050427600e-07,
- 1.9168826104939299e-07,
- 3.1006230292400098e-07,
- 2.5551143754614298e-07,
- -8.9291219066310996e-08,
- 1.1379136011552500e-07,
- 2.5557272688796300e-08,
- 4.2053346645920899e-08,
- 6.1720692859506098e-08,
- 7.7828511831123605e-08,
- -4.5878281892101303e-08,
- -7.7249446033905004e-08,
- -5.2159135269763203e-08,
- 3.8505717641492700e-08,
- -1.9416674700740699e-07,
- 3.9696270058621999e-08,
- -3.8016712827199098e-08,
- 1.4063432858847700e-07,
- 3.9199954343107403e-09,
- 1.1979339621827099e-07,
- -7.9887644786828095e-08,
- 9.2069144109513004e-08,
- 6.7640613799097899e-08,
- -4.0265606222336697e-08,
- 1.0000002959536001e+00,
- 2.1667148059529601e-06,
- 6.3341911035215604e-06,
- 1.0499244774310500e-05,
- -4.9971097666549098e-06,
- -1.6731050567325100e-05,
- 4.1481821812455803e-06,
- 3.6754745806606602e-06,
- 1.3530370083498900e-06,
- 9.6300901733866402e-07,
- -2.5969974924475600e-06,
- -7.5741514987658799e-07,
- -4.8301830864586304e-07,
- -2.3691803838578400e-06,
- -3.6741075309918497e-07,
- -8.8349607484061195e-08,
- 2.0334765859798801e-06,
- 4.8692537668634697e-07,
- 2.8674143944911102e-07,
- -4.8712714283232299e-06,
- -7.4464070091258904e-07,
- -1.1512118609820601e-06,
- 6.9541931812032699e-07,
- 1.7063948058934000e-07,
- 9.6560301222406505e-08,
- 4.9345391408493403e-07,
- 3.2089723123966499e-07,
- 2.3250630493929701e-07,
- -2.2024197536854399e-07,
- 7.3411435611146895e-08,
- -2.7319840290725901e-07,
- -3.7534627952573798e-07,
- -2.8067655300241398e-07,
- -2.2275696320188600e-07,
- 1.3594718860114499e-07,
- -6.6838431367670196e-08,
- 2.3914361774887898e-07,
- -5.4247591171170500e-07,
- -8.6170620990826103e-08,
- 5.1845775368569801e-08,
- 3.7008474379181602e-07,
- 5.1990548648552799e-08,
- 1.7269919822345201e-07,
- -1.8398246348702399e-06,
- -7.7620252791249402e-07,
- -7.9845394576160403e-07,
- 9.4311124071753805e-07,
- -2.4875515973186598e-07,
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- -4.5947186933889599e-02,
- 4.2452125845656302e-02,
- -3.9450957945175599e-02,
- 2.7238053287121498e-02,
- 3.9051235071128398e-01,
- -1.8684624333774399e-01,
- -4.0492025988198999e-01,
- -1.8849362250626900e-01,
- -4.3661538592516502e-01,
- 1.8182983471798000e-01,
- 2.7256349362423699e-01,
- -1.4508655614567900e-01,
- -1.9672936182277199e-02,
- 3.6418587886953302e-01,
- -2.4659466162468499e-01,
- -5.1990754798253901e-02,
- 4.8272602937000003e-02,
- -2.3711541441070599e-01,
- 6.5122179634183599e+00,
- 6.3673250467617200e+00,
- 5.2217799326924996e-01,
- 1.1393413207425700e-03,
- 2.0027583727663601e-02,
- -2.9600141971598998e-01,
- -1.3858988262785599e-01,
- -2.5155038319111900e-01,
- -3.5570447474511302e+00,
- -1.6697908204355999e-01,
- -3.8408077004969099e-01,
- -1.9416118475809001e+00,
- -2.9186534917834900e-01,
- 5.5104952102805896e-03,
- 2.1862822206114699e-02,
- -2.7331497949655298e-01,
- 8.3437394081430707e-03,
- 5.6518101188320302e-01,
- -4.1234456292780802e-01,
- 5.0778974456517301e-02,
- 9.1521504109109905e-02,
- -3.2198005928932799e-01,
- 2.4869740411846300e-01,
- 7.3432478958013703e-01,
- -2.8368328674560201e+00,
- -7.2090283294797803e+00,
- 2.9651286409611100e+00,
- 1.0035424540806300e+01,
- 4.6254413333954103e+00,
- 4.3422924170553497e-02,
- 2.2867745872923401e-01,
- -1.1720791717453000e-01,
- -2.6218841407507801e-02,
- -1.0995638013421399e-01,
- 5.1999571885399699e-02,
- -9.5774032464715297e-01,
- -5.3897595538121701e+00,
- 2.5357509716342799e+00,
- -1.9562194009870301e-01,
- -1.0785651013392601e+00,
- 2.6674810397789900e-01,
- 1.4562542357484901e-01,
- -6.8922470016003601e-02,
- 4.0058639015438498e-02,
- -2.0013587287715701e-01,
- 2.1721617773724999e-01,
- 5.4510409618786400e-02,
- -3.8908856597684000e-01,
- 1.8911850033674599e-01,
- -1.0594398971004799e-01,
- 5.4165703940901100e-01,
- -5.7724398753518202e-01,
- -1.5256846462535001e-01,
- -1.0774790146935400e+00,
- 5.6542918838789102e-01,
- -2.4940480004730001e-01,
- 1.5592214660990700e+00,
- -1.4110626714821199e+00,
- -4.8174225784183500e-01,
- -5.8244148087453901e-02,
- -1.4135126485041599e-01,
- 5.6860961302431103e-02,
- 7.4905670525885606e-02,
- -5.4482489467746101e-02,
- 3.2372340568040700e-03,
- 9.7322045606373100e-02,
- -1.9329231894989099e-01,
- 1.0780384248353800e-02,
- 1.0168976269795200e-01,
- 2.1266702066789900e-01,
- 5.0627888225923501e-01,
- -2.3464117508127000e-01,
- -2.7975881913667799e-01,
- 2.1280718626854001e-01,
- -5.5642555446996896e-03,
- -3.6769402805944401e-01,
- 7.5786778609547401e-01,
- -1.2965566975340801e-02,
- -3.8999078491061001e-01,
- 2.0942889811750100e-02,
- 1.2267286432829801e-01,
- 1.8801047449424399e-01,
- -7.2994528569491804e-02,
- -1.4990346368878100e+00,
- -4.5725132432778498e-01,
- 1.3636493842620800e-01,
- -6.7904132859382196e-02,
- -1.1385144268344299e-01,
- 4.5672153467854498e-01,
- -2.3740317429600299e-01,
- -3.6922609298526499e-01,
- -1.5422874157964500e-01,
- 5.8199941301859799e-02,
- 1.4910947120900001e-01,
- 2.7371583339730898e-01,
- -2.6864630541228501e-01,
- -2.3651699562109299e-01,
- -2.1360957448753201e-02,
- -7.9211001867662695e-02,
- -5.9258404898379601e-02,
- -1.0399373633960100e-02,
- 1.8544199286798801e-02,
- 1.9609062016889599e-03,
- -4.3359107422572497e-03,
- 6.9177065408825003e-03,
- 1.4735621983631200e-02,
- -2.6756243248021699e-02,
- 6.0476281369534403e-02,
- 1.1243932368207900e-01,
- 4.8689349638762001e-02,
- -1.5083096757426701e-01,
- -2.1933101734706199e-02,
- 1.0704673669396000e-02,
- -4.1879604513403897e-02,
- 7.8480290279247300e-02,
- -3.1426040312179597e-02,
- -4.3971461996045402e-02,
- 2.0721864861171300e-02,
- 1.6075552229655499e-02,
- -1.9227866354012000e-02,
- -1.7157379242548801e-02,
- -3.3333336698595999e-02,
- 1.8001150662375501e-03,
- 1.1765680441723001e-02,
- 3.1744698565732303e-02,
- -6.1725712909823103e-03,
- -2.3362366138957300e-02,
- 1.7388907400913100e-02,
- -3.3148853376315300e-05,
- 9.7575837453676498e-02,
- 3.2230542483684697e-02,
- -1.8737854044233601e-02,
- 6.8619362717642005e-02,
- 1.8782633221696200e-02,
- -4.9122225328586497e-02,
- -9.0567414149137007e-03,
- -3.1672018687019202e-02,
- -1.7272788904608299e-02,
- 1.7781695365902999e-04,
- 1.3766260712558499e-03,
- 7.0767355136266401e-03,
- 1.4479699146238799e-02,
- 1.1539179435004300e-01,
- -1.9937187502148801e+00,
- -3.0097842557924798e-01,
- -4.0871607183434397e-02,
- -6.4441510180406397e-03,
- -1.4701804423339900e-02,
- -4.1753506101252502e-01,
- -6.8001585109829704e-02,
- -1.4945106749427500e-01,
- -1.1838496018170901e+00,
- -2.0045447118735599e-01,
- -4.2197796659437298e-01,
- 4.8102769337287998e-01,
- 6.7264426302798802e-02,
- 1.7732970181562899e-01,
- -5.2377872514638901e-01,
- -3.0447428843661600e-01,
- -1.7757585414068700e-01,
- 2.2882906518778001e-02,
- -1.2205511307201799e-02,
- -3.7635427455462903e-02,
- 4.2852489840610299e-03,
- 7.0521895221206698e-04,
- 3.4837318684699100e-03,
- -3.0537445907149602e-03,
- 4.9484369826243097e-04,
- -1.2315194978177900e-03,
- -3.0229464414296799e-02,
- -1.8249213389746000e-02,
- -1.7861865614673698e-02,
- 1.7009551845281402e-02,
- -1.4193018387527599e-03,
- 1.3219786855635100e-02,
- -2.8081319192144599e-01,
- -1.2680124001026399e-01,
- -1.8754508076751800e-01,
- 1.5562856914765699e-01,
- -9.6315129862326904e-02,
- 1.2518435884991300e-01,
- -8.8012614171633904e-02,
- -8.0006884565176600e-02,
- -1.0867442438349900e-01,
- -7.6681177123180998e-03,
- -1.0718207078113801e-02,
- 9.5681266853344799e-02,
- -4.2811412781051897e-02,
- -1.7542361036119399e-02,
- -4.1832260542279801e-02,
- 4.9586362672370501e-02,
- -2.2966348765517799e-02,
- 7.8508951086686696e-03,
- 2.1778987503318699e-02,
- 3.5528147171642502e-04,
- -1.1677139803769500e-02,
- 3.0915333478211900e-02,
- -2.8429618752747101e-03,
- -1.6828898070917999e-02,
- -4.4705784659149303e-02,
- -2.6554548067094400e-02,
- -6.0053343427481698e-02,
- 3.0369438784759398e-02,
- 6.0039275158087898e-03,
- 3.1914848595391399e-02,
- 8.7735640797832106e-03,
- 9.5336886556143807e-03,
-};
-
-
-
-
-
-
-
1.4 Electron coordinates
-
-
-Electron coordinates are stored in atomic units in normal format.
-
-
-
-
#define chbrclf_elec_up_num ((int64_t ) 34)
-#define chbrclf_elec_dn_num ((int64_t ) 34)
-#define chbrclf_elec_num ((int64_t ) 68)
-#define chbrclf_walk_num ((int64_t ) 2)
-
-double chbrclf_elec_coord [chbrclf_walk_num][chbrclf_elec_num][3] = { {
- {-2.26995253563, -5.15737533569, -2.22940072417},
- { 3.51983380318, -1.08717381954, -1.19617708027},
- {-1.66791832447, -3.11651110649, 2.11557179689},
- {-2.54040765762, -6.29868507385, 1.97103276849},
- {-2.29463744164, -3.35111081600, -5.44719845057},
- {-2.78860569000, -3.85001629591, 1.48611024022},
- { 1.26378631592, 3.41475939751, -2.98826307058},
- { 1.09431362152, 8.47581565380, 7.57644295692},
- { 3.76009845734, -1.30891036987, -1.30899637938},
- {-2.40264558792, -4.04087215662, 9.50866565108},
- { 3.04867124557, -6.51501715183, -4.97306495905},
- { 3.84830522537, -1.05451405048, -2.95348644257},
- { 3.50539922714, -1.34033131599, -4.16487485170},
- {-2.73639702797, -4.54458445311, 4.83948200941},
- {-2.10262560844, 4.50256705284, 8.65258097649},
- {-2.21880722046, -1.73338234425, -9.46770235896},
- {-1.88443505764, -3.78501087427, -4.88811969757},
- {-2.49273109436, -8.57867524028, -3.68066996336},
- {-3.13859176636, 1.89580932260, -7.63508498668},
- {-2.14591693878, -6.56111717224, -6.69820383191},
- {-1.92061448097, -1.09247815609, 6.60725891589},
- { 6.78668081760, 1.96723997593, 4.59519505501},
- { 3.13553071022, -1.15522086620, 5.73987923563},
- {-2.29674005508, -3.97602945566, -8.58206078410},
- { 1.61597287655, 7.94150531292, 1.39395284653},
- { 9.63889718056, 3.76062178612, -2.30398878455},
- { 1.49050402641, 2.90106987953, -1.05920815468},
- { 8.01355421543, 2.98550319672, -1.37276327610},
- { 4.67240428925, -1.42258465290, -7.31541633606},
- { 4.78209877014, -1.97110056877, -6.36375367641},
- { 3.47065544128, -1.58680915833, 8.09270441532},
- { 2.78402256966, -1.61627101898, -1.14950299263},
- {-2.43154764175, -4.92580950260, -5.94577729702},
- {-2.07331848145, -8.07791411877, -5.79017937183},
- {-2.20136833191, -2.79306620359, 1.49220023304},
- { 3.50646018982, -1.30311572552, -1.54289022088},
- {-2.57634282112, -2.89503604174, -1.62051007152},
- {-2.28945779800, -3.16228151321, 1.58045440912},
- {-1.96759450436, -1.22897170484, 3.13766419888},
- {-2.32720947266, -4.58756178617, -1.04388400912},
- { 1.34714412689, 3.28201150894, -3.74540209770},
- { 1.02136373520, 8.49682748317, 8.75190198421},
- { 3.80308532715, -9.79767143726, -7.25016415118},
- {-1.72578215599, 5.16327172518, -1.34024426341},
- { 2.54812169075, -1.19696271420, -4.35636699200},
- { 3.44056987762, -1.42631483078, -1.80410727859},
- { 3.56901502609, -1.25196957588, 2.14892253280},
- {-2.25152993202, -3.58026176691, -2.36085981131},
- {-1.81981575489, -1.61404407024, 6.01518213749},
- {-2.34611868858, 5.45890212059, 1.05074942112},
- {-2.48747754097, 3.01646441221, -2.20733918250},
- {-2.08608031273, -4.99503910542, 1.22879549861},
- {-2.62009620667, -4.38899755478, -2.94447898865},
- {-2.46968364716, -2.14957594872, -4.44929867983},
- {-2.27588725090, -4.03139829636, -1.34325772524},
- { 2.07814240456, 3.53174304962, 4.32420790195},
- { 3.19689464569, -1.74846553802, -9.51488316059},
- {-1.77437961102, 8.71710777282, 7.98717916012},
- {-2.43852794170, 1.01102793217, 1.67076694965},
- { 1.68815839291, 2.98291635513, -3.98489713669},
- { 6.72981083393, 3.35125422478, -8.33267033100},
- { 1.64096879959, 3.26126050949, -6.12493693829},
- { 3.77453780174, 4.46122527122, 6.66481316090},
- { 3.43319153786, -1.30005681515, 3.92319053411},
- { 2.63329458237, -1.30157423019, -8.17687213421},
- { 3.57572197914, -1.07295131683, -4.24419552088},
- {-2.67209243774, -1.46084114909, -1.16768456995},
- {-2.09756040573, -9.31840538979, -3.85717511177}},
- {
- {-2.34410619736, -3.20016115904, -1.53496759012},
- { 3.17996025085, -1.40260577202, 1.49473607540},
- {-2.23076605797, -2.83948600292, 9.49927791953},
- {-2.43097519875, -8.68766680360, 1.60800144076},
- {-2.30478429794, -3.56340646744, -4.09480594099},
- {-2.14133548737, -1.02651178837, 4.94684696198},
- { 1.62508022785, 2.60330677032, -8.47915709019},
- { 1.27408051491, 3.01226794720, 4.51113164425},
- { 3.35605812073, -1.12264251709, -3.33058685064},
- {-2.37143301964, -5.74941754341, 8.54486040771},
- { 3.18820738792, -1.45322322845, -2.11916580796},
- { 3.41001844406, -1.34255969524, -1.54219895601},
- { 4.52576208115, -6.47054672241, -2.16511666775},
- {-2.40094542503, -7.25721180439, -1.55527725816},
- {-2.77491641045, -1.10882985592, 5.76599717140},
- {-2.20180344582, -1.91131502390, 2.21937447786},
- {-2.13283038139, -2.67622411251, -3.17741572857},
- {-2.18208360672, 5.69592237473, -2.07313925028},
- {-2.77465915680, -5.78670740128, 4.42580580711},
- {-1.85710799694, -7.07677602768, 1.04370221496},
- {-2.38139748573, -4.66007351875, -9.08390283585},
- { 2.70240306854, 4.33306598663, -4.81943219900},
- { 2.12172913551, -1.01243197918, 1.90536692739},
- {-2.59672832489, 1.63385756314, -4.87916678190},
- { 9.92364227772, 1.40893876553, 1.16456234455},
- { 1.39175999165, 3.11557602882, -4.44381356239},
- { 2.11633038521, 2.02847170830, -1.00864779949},
- { 1.14409208298, 3.74614620209, -7.69796907901},
- { 3.99155473709, -1.15835893154, -5.75888492167},
- { 3.81746459007, -1.76095283031, 3.65874171257},
- { 2.39833283424, -1.97481775284, 1.68805599213},
- { 3.50797653198, -9.54507589340, -7.73615688086},
- {-2.22397685051, -2.59196788073, -5.47018386424},
- {-2.05891585350, 5.35349249840, 8.92746448517},
- {-2.42279815674, -4.47994381189, 4.74890284240},
- { 3.47718238831, -1.31481623650, -1.13119445741},
- {-2.13573265076, -3.77991527319, 9.89178344607},
- {-2.39205574989, -4.24590885639, -2.14120149612},
- {-2.32959675789, -1.04270493612, -2.64487534761},
- {-2.28894376755, -3.51045638323, -4.60519827902},
- { 1.60694050789, 3.09509325027, -3.17743927240},
- { 8.79046201706, 1.23586606979, 1.10633921623},
- { 3.66632819176, -7.73513436317, -2.82783180475},
- {-1.56432127953, -8.28551828861, -1.27556353807},
- { 3.64514565468, -8.48878860474, 1.50680422783},
- { 3.56896424294, -1.43446743488, 2.74687930942},
- { 3.87763309479, -1.23341560364, -8.10135483742},
- {-2.39496254921, -3.45572710037, -4.26582060754},
- {-2.46606898308, -7.99975514412, 2.00696870685},
- {-2.78703904152, -5.71972310543, -1.65262192488},
- {-2.10356879234, -5.14238119124, -1.54197901487},
- {-1.46284854412, 6.09897315502, -8.87724041939},
- {-2.40337014198, 4.84354734421, 3.36634337902},
- {-2.31666541100, -3.93751084805, -5.00837624073},
- {-2.69825482368, 1.31541609764, -2.08565697074},
- { 9.76799368858, 2.24494481087, 6.91881835461},
- { 2.17129302025, -1.59818923473, 2.69582271576},
- {-1.90924882889, 1.96396946907, 1.97196662426},
- { 1.54570734501, 9.02010202408, 8.17995429039},
- { 1.24686288834, 3.31178450584, 1.26904413104},
- { 2.53851819038, 3.38208723068, -4.56276416779},
- { 9.43495273590, 3.29948759079, -1.81205761433},
- { 3.28666305542, -1.16521859169, 6.84504806995},
- { 4.27903270721, 7.15266764164, 1.18705637753},
- { 3.30623006821, -1.17509567738, -2.75256365538},
- { 4.33063077927, -6.61120176315, 1.08258962631},
- {-3.12304520607, 4.37339305878, 1.31159663200},
- {-2.16836428642, -6.58241450787, -1.20764113963}}
-};
-
-
-
-
-
-
-
-
-
-
2 N2
-
-
-This test is mainly for the Jastrow factor and was supplied by
-Ramon Panades Baruetta. The coordinates and Jastrow coefficients
-have been taken from his fork of IRPJast. The core electrons are
-treated by pseudopotentials thus excluded from the actual calculation.
-
-
-
-
-
-
-
-
-
-Number of atoms
-2
-
-
-
-Number of alpha electrons
-5
-
-
-
-Number of beta electrons
-5
-
-
-
-Number of core electrons
-4
-
-
-
-
-
-
-
2.1 XYZ coordinates
-
-
- 2
-N2
- N 0.000000 0.000000 0.00
- N 0.000000 0.000000 1.09
-
-
-
-Nuclear coordinates are stored in atomic units in transposed format.
-
-
-
-
#define n2_nucl_num ((int64_t ) 2)
-
-double n2_charge [n2_nucl_num] = { 5., 5.};
-
-double n2_nucl_coord [3][n2_nucl_num] =
-{ {0.000000, 0.000000 },
- {0.000000, 0.000000 },
- {0.000000, 2.059801 } };
-
-
-
-
-
-
-
2.2 Electron coordinates
-
-
-Electron coordinates are stored in atomic units in normal format.
-
-
-
-
#define n2_elec_up_num ((int64_t ) 5)
-#define n2_elec_dn_num ((int64_t ) 5)
-#define n2_elec_num ((int64_t ) 10)
-#define n2_walk_num ((int64_t ) 1)
-
-double n2_elec_coord [n2_walk_num][n2_elec_num][3] = { {
- {-0.250655104764153 , 0.503070975550133 , -0.166554344502303},
- {-0.587812193472177 , -0.128751981129274 , 0.187773606533075},
- { 1.61335569047166 , -0.615556732874863 , -1.43165470979934 },
- {-4.901239896295210E-003 , -1.120440036458986E-002 , 1.99761909330422 },
- { 0.766647499681200 , -0.293515395797937 , 3.66454589201239 },
- {-0.127732483187947 , -0.138975497694196 , -8.669850480215846E-002},
- {-0.232271834949124 , -1.059321673434182E-002 , -0.504862241464867},
- { 1.09360863531826 , -2.036103063808752E-003 , -2.702796910818986E-002},
- {-0.108090166832043 , 0.189161729653261 , 2.15398313919894},
- { 0.397978144318712 , -0.254277292595981 , 2.54553335476344}}};
-
-
-
-
-
-
-
-
2.3 Jastrow related data
-
-
-This test is mainly for the Jastrow factor and was supplied by
-Ramon Panades Baruetta.
-
-
-
-
/* Jastrow related */
-
-#define n2_type_nucl_num ((int64_t ) 1)
-#define n2_aord_num ((int64_t ) 5)
-#define n2_bord_num ((int64_t ) 5)
-#define n2_cord_num ((int64_t ) 5)
-#define n2_dim_cord_vec ((int64_t ) 23)
-
-int64_t n2_type_nucl_vector [n2_nucl_num] = {
- 1,
- 1};
-
-double n2_aord_vector [n2_aord_num + 1][n2_type_nucl_num] = {
- { 0. },
- { 0. },
- {-0.380512},
- {-0.157996},
- {-0.031558},
- { 0.021512}};
-
-double n2_bord_vector [n2_bord_num + 1] = {
- 0.5 ,
- 0.15366 ,
- 0.0672262 ,
- 0.02157 ,
- 0.0073096 ,
- 0.002866 };
-
-double n2_cord_vector [n2_dim_cord_vec][n2_type_nucl_num] = {
- { 5.717020e-01},
- {-5.142530e-01},
- {-5.130430e-01},
- { 9.486000e-03},
- {-4.205000e-03},
- { 4.263258e-01},
- { 8.288150e-02},
- { 5.118600e-03},
- {-2.997800e-03},
- {-5.270400e-03},
- {-7.500000e-05},
- {-8.301650e-02},
- { 1.454340e-02},
- { 5.143510e-02},
- { 9.250000e-04},
- {-4.099100e-03},
- { 4.327600e-03},
- {-1.654470e-03},
- { 2.614000e-03},
- {-1.477000e-03},
- {-1.137000e-03},
- {-4.010475e-02},
- { 6.106710e-03}};
-
-double n2_cord_vector_full [n2_dim_cord_vec][n2_nucl_num] = {
- { 5.717020e-01, 5.717020e-01},
- {-5.142530e-01, -5.142530e-01},
- {-5.130430e-01, -5.130430e-01},
- { 9.486000e-03, 9.486000e-03},
- {-4.205000e-03, -4.205000e-03},
- { 4.263258e-01, 4.263258e-01},
- { 8.288150e-02, 8.288150e-02},
- { 5.118600e-03, 5.118600e-03},
- {-2.997800e-03, -2.997800e-03},
- {-5.270400e-03, -5.270400e-03},
- {-7.500000e-05, -7.500000e-05},
- {-8.301650e-02, -8.301650e-02},
- { 1.454340e-02, 1.454340e-02},
- { 5.143510e-02, 5.143510e-02},
- { 9.250000e-04, 9.250000e-04},
- {-4.099100e-03, -4.099100e-03},
- { 4.327600e-03, 4.327600e-03},
- {-1.654470e-03, -1.654470e-03},
- { 2.614000e-03, 2.614000e-03},
- {-1.477000e-03, -1.477000e-03},
- {-1.137000e-03, -1.137000e-03},
- {-4.010475e-02, -4.010475e-02},
- { 6.106710e-03, 6.106710e-03}};
-
-double n2_lkpm_of_cindex [4][n2_dim_cord_vec] = {
- {1, 1, 2, 0, 0, 0, 2, 1, 1, 2, 3, 0, 2, 1, 3, 0, 0, 1, 3, 1, 1, 0, 3},
- {1, 1, 3, 4, 0, 2, 2, 4, 0, 0, 2, 4, 1, 3, 1, 4, 0, 1, 1, 4, 1, 2, 0},
- {4, 1, 0, 0, 4, 2, 1, 4, 5, 0, 2, 3, 5, 0, 0, 3, 5, 1, 3, 2, 5, 0, 1},
- {2, 5, 1, 4, 1, 5, 0, 2, 1, 5, 1, 0, 1, 5, 2, 3, 0, 5, 1, 1, 0, 5, 2}};
-
-
-
-
-
-
-
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
TREXIO I/O library
-
-
TREXIO I/O library
-
-
-
-
1 Local functions
-
-
-Functions defined in this section are all local: they should not be
-exposed in the API. To identify them, we append _X to
-their name.
-
-
-
-Users are not able to call directly these functions, so by
-construction the context can't be NULL, hence we can check this
-with an assert statement.
-
-
-
-In the functions defined in this section, we use as local variables
-
-
-rc: the return code for QMCkl functionsrcio: the return code for TREXIO functions.
-
-
-
-
1.1 Open file
-
-
-We first define a helper function to open a file by first trying to
-use the TEXT back end, and then the HDF5 back end. If both
-strategies fail, a NULL pointer is returned. This will allow to
-open only once the file and call multiple small functions to read
-groups of data by passing the trexio_t handle.
-
-
-
-
#ifdef HAVE_TREXIO
-trexio_t * qmckl_trexio_open_X (const char * file_name , qmckl_exit_code * rc )
-{
- *rc = QMCKL_SUCCESS;
- trexio_t * file = NULL ;
-
- file = trexio_open(file_name, 'r' , TREXIO_TEXT, rc);
- if (file != NULL ) return file;
-
- file = trexio_open(file_name, 'r' , TREXIO_HDF5, rc);
- if (file != NULL ) return file;
-
- *rc = QMCKL_FAILURE;
- return NULL ;
-}
-#endif
-
-
-
-
-
-
-
1.2 Electron
-
-
-In this section we read all the data into the electron data structure.
-We read the number of up-spin and down-spin electrons.
-
-
-
-
#ifdef HAVE_TREXIO
-qmckl_exit_code
-qmckl_trexio_read_electron_X (qmckl_context context , trexio_t * const file )
-{
- assert (context != (qmckl_context ) 0);
- assert (file != NULL );
-
- int rcio = 0;
-
- int64_t up_num = 0L;
- int64_t dn_num = 0L;
-
- rcio = trexio_read_electron_up_num_64(file, &up_num);
- if (rcio != TREXIO_SUCCESS) {
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_electron_up_num" ,
- trexio_string_of_error(rcio));
- }
-
- assert (up_num >= 0L);
-
- rcio = trexio_read_electron_dn_num_64(file, &dn_num);
- if (rcio != TREXIO_SUCCESS) {
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_electron_dn_num" ,
- trexio_string_of_error(rcio));
- }
-
- assert (dn_num >= 0L);
-
-
- qmckl_exit_code rc ;
- rc = qmckl_set_electron_num(context, up_num, dn_num);
- return rc;
-}
-#endif
-
-
-
-
-
-
-
1.3 Nucleus
-
-
-In this section we read the number of nuclei, the molecular geometry and nuclear charges.
-
-
-
-
#ifdef HAVE_TREXIO
-qmckl_exit_code
-qmckl_trexio_read_nucleus_X (qmckl_context context , trexio_t * const file )
-{
- assert (context != (qmckl_context ) 0);
- assert (file != NULL );
-
- qmckl_exit_code rc ;
- int rcio = 0;
-
-
-
-
-
-
1.3.1 Number of nuclei
-
-
-
int64_t nucleus_num = 0L;
-
-rcio = trexio_read_nucleus_num_64(file, &nucleus_num);
-if (rcio != TREXIO_SUCCESS) {
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_nucleus_num" ,
- trexio_string_of_error(rcio));
-}
-
-assert (nucleus_num > 0);
-rc = qmckl_set_nucleus_num(context, nucleus_num);
-
-if (rc != QMCKL_SUCCESS)
- return rc;
-
-
-
-
-
-
-
1.3.2 Nuclear charges
-
-
-
{
- qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
- mem_info.size = nucleus_num * sizeof (double );
-
- double * nucl_charge = (double *) qmckl_malloc(context, mem_info);
-
- if (nucl_charge == NULL ) {
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_trexio_read_nucleus_X" ,
- NULL );
- }
-
- assert (nucl_charge != NULL );
-
- rcio = trexio_read_safe_nucleus_charge_64(file, nucl_charge, nucleus_num);
- if (rcio != TREXIO_SUCCESS) {
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_nucleus_charge" ,
- trexio_string_of_error(rcio));
- }
-
- rc = qmckl_set_nucleus_charge(context, nucl_charge, nucleus_num);
-
- qmckl_free(context, nucl_charge);
- nucl_charge = NULL ;
-
- if (rc != QMCKL_SUCCESS)
- return rc;
-
-}
-
-
-
-
-
-
-
1.3.3 Nuclear coordinates
-
-
-Now, we read the molecular geometry. It is stored in normal format
-in the TREXIO file ('N'), so it will be automatically transposed internally.
-
-
-
-
{
- qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
- mem_info.size = nucleus_num * 3 * sizeof (double );
-
- double * nucl_coord = (double *) qmckl_malloc(context, mem_info);
-
- if (nucl_coord == NULL ) {
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_trexio_read_nucleus_X" ,
- NULL );
- }
-
- assert (nucl_coord != NULL );
-
- rcio = trexio_read_safe_nucleus_coord_64(file, nucl_coord, 3*nucleus_num);
- if (rcio != TREXIO_SUCCESS) {
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_nucleus_charge" ,
- trexio_string_of_error(rcio));
- }
-
- rc = qmckl_set_nucleus_coord(context, 'N' , nucl_coord, 3*nucleus_num);
-
- qmckl_free(context, nucl_coord);
- nucl_coord = NULL ;
-
- if (rc != QMCKL_SUCCESS) {
- return rc;
- }
-}
-
-
-
-
-
-
- return QMCKL_SUCCESS;
-}
-#endif
-
-
-
-
-
-
-
-
1.4 Basis set and AOs
-
-
-In this section we read the atomic basis set and atomic orbitals.
-
-
-
-
#ifdef HAVE_TREXIO
-qmckl_exit_code
-qmckl_trexio_read_ao_X (qmckl_context context , trexio_t * const file )
-{
- assert (context != (qmckl_context ) 0);
- assert (file != NULL );
-
- qmckl_exit_code rc ;
- int rcio = 0;
- int64_t nucleus_num = 0L;
-
- rc = qmckl_get_nucleus_num(context, &nucleus_num);
- if (rc != QMCKL_SUCCESS)
- return rc;
-
-
-
-
-
-
-
1.4.1 Basis set type
-
-
-
#define MAX_STR_LEN 1024
- char basis_type [MAX_STR_LEN];
-
- rcio = trexio_read_basis_type(file, basis_type, MAX_STR_LEN);
- if (rcio != TREXIO_SUCCESS) {
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_basis_type" ,
- trexio_string_of_error(rcio));
- }
-
- if (basis_type[0] == 'G' ) {
- rc = qmckl_set_ao_basis_type(context, basis_type[0]);
- } else {
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_basis_type" ,
- "Invalid basis type" );
- }
-
- if (rc != QMCKL_SUCCESS)
- return rc;
-
-
-
-
-
-
-
-
1.4.2 Number of shells
-
-
-
int64_t shell_num = 0L;
-
-rcio = trexio_read_basis_shell_num_64(file, &shell_num);
-if (rcio != TREXIO_SUCCESS) {
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_basis_shell_num" ,
- trexio_string_of_error(rcio));
-}
-
-assert (shell_num > 0);
-rc = qmckl_set_ao_basis_shell_num(context, shell_num);
-
-if (rc != QMCKL_SUCCESS)
- return rc;
-
-
-
-
-
-
-
-
1.4.3 Number of primitives
-
-
-
int64_t prim_num = 0L;
-
-rcio = trexio_read_basis_prim_num_64(file, &prim_num);
-if (rcio != TREXIO_SUCCESS) {
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_basis_prim_num" ,
- trexio_string_of_error(rcio));
-}
-
-assert (prim_num > 0);
-rc = qmckl_set_ao_basis_prim_num(context, prim_num);
-
-if (rc != QMCKL_SUCCESS)
- return rc;
-
-
-
-
-
-
-
-
1.4.4 Number of atomic orbitals
-
-
-
int64_t ao_num = 0LL;
-
-rcio = trexio_read_ao_num_64(file, &ao_num);
-if (rcio != TREXIO_SUCCESS) {
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_ao_num" ,
- trexio_string_of_error(rcio));
-}
-
-assert (ao_num > 0);
-rc = qmckl_set_ao_basis_ao_num(context, ao_num);
-
-if (rc != QMCKL_SUCCESS)
- return rc;
-
-
-
-
-
-
-
-
1.4.5 Nucleusindex array
-
-
-
{
- qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
-
- /* Allocate array for data */
- mem_info.size = nucleus_num * sizeof (int64_t);
- int64_t * nucleus_index = (int64_t *) qmckl_malloc(context, mem_info);
-
- if (nucleus_index == NULL ) {
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_trexio_read_basis_nucleus_index_X" ,
- NULL );
- }
-
- assert (nucleus_index != NULL );
-
- /* Allocate temporary array */
- mem_info.size = shell_num * sizeof (int64_t);
- int64_t * tmp_array = (int64_t *) qmckl_malloc(context, mem_info);
-
- if (tmp_array == NULL ) {
- qmckl_free(context, nucleus_index);
- nucleus_index = NULL ;
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_trexio_read_basis_nucleus_index_X" ,
- NULL );
- }
-
- assert (tmp_array != NULL );
-
- /* Read in the temporary array */
- rcio = trexio_read_safe_basis_nucleus_index_64(file, tmp_array, shell_num);
- if (rcio != TREXIO_SUCCESS) {
- qmckl_free(context, tmp_array);
- tmp_array = NULL ;
- qmckl_free(context, nucleus_index);
- nucleus_index = NULL ;
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_basis_nucleus_index" ,
- trexio_string_of_error(rcio));
- }
-
- /* Reformat data */
- for (int i =shell_num-1 ; i>=0 ; --i) {
- const int k = tmp_array[i];
- if (k < 0 || k >= nucleus_num) {
- qmckl_free(context, tmp_array);
- tmp_array = NULL ;
- qmckl_free(context, nucleus_index);
- nucleus_index = NULL ;
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_basis_nucleus_index" ,
- "Irrelevant data in TREXIO file" );
- }
- nucleus_index[k] = i;
- }
-
- qmckl_free(context, tmp_array);
- tmp_array = NULL ;
-
- /* Store data */
- rc = qmckl_set_ao_basis_nucleus_index(context, nucleus_index, shell_num);
-
- qmckl_free(context, nucleus_index);
- nucleus_index = NULL ;
-
- if (rc != QMCKL_SUCCESS)
- return rc;
-}
-
-
-
-
-
-
-
1.4.6 Number of shells per nucleus
-
-
-
{
- qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
-
- /* Allocate array for data */
- mem_info.size = nucleus_num * sizeof (int64_t);
- int64_t * nucleus_shell_num = (int64_t *) qmckl_malloc(context, mem_info);
-
- if (nucleus_shell_num == NULL ) {
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_trexio_read_basis_nucleus_shell_num_X" ,
- NULL );
- }
-
- assert (nucleus_shell_num != NULL );
-
- /* Allocate temporary array */
- mem_info.size = shell_num * sizeof (int64_t);
- int64_t * tmp_array = (int64_t *) qmckl_malloc(context, mem_info);
-
- if (tmp_array == NULL ) {
- qmckl_free(context, nucleus_shell_num);
- nucleus_shell_num = NULL ;
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_trexio_read_basis_nucleus_shell_num_X" ,
- NULL );
- }
-
- assert (tmp_array != NULL );
-
-
- /* Read in the temporary array */
- rcio = trexio_read_safe_basis_nucleus_index_64(file, tmp_array, shell_num);
- if (rcio != TREXIO_SUCCESS) {
- qmckl_free(context, tmp_array);
- tmp_array = NULL ;
- qmckl_free(context, nucleus_shell_num);
- nucleus_shell_num = NULL ;
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_basis_nucleus_shell_num" ,
- trexio_string_of_error(rcio));
- }
-
- /* Reformat data */
- for (int i =0 ; i<nucleus_num ; ++i) {
- nucleus_shell_num[i] = 0;
- }
-
- for (int i =0 ; i<shell_num ; ++i) {
- const int k = tmp_array[i];
- if (k < 0 || k >= nucleus_num) {
- qmckl_free(context, tmp_array);
- tmp_array = NULL ;
- qmckl_free(context, nucleus_shell_num);
- nucleus_shell_num = NULL ;
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_basis_nucleus_shell_num" ,
- "Irrelevant data in TREXIO file" );
- }
- nucleus_shell_num[k] += 1;
- }
-
- qmckl_free(context, tmp_array);
- tmp_array = NULL ;
-
- /* Store data */
- rc = qmckl_set_ao_basis_nucleus_shell_num(context, nucleus_shell_num, shell_num);
-
- qmckl_free(context, nucleus_shell_num);
- nucleus_shell_num = NULL ;
-
- if (rc != QMCKL_SUCCESS)
- return rc;
-}
-
-
-
-
-
-
-
1.4.7 Angular momentum
-
-
-
{
- qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
-
- /* Allocate array for data */
- mem_info.size = shell_num * sizeof (int32_t);
-
- int32_t * shell_ang_mom = (int32_t *) qmckl_malloc(context, mem_info);
-
- if (shell_ang_mom == NULL ) {
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_trexio_read_basis_shell_ang_mom_X" ,
- NULL );
- }
-
- assert (shell_ang_mom != NULL );
-
- /* Read data */
- rcio = trexio_read_safe_basis_shell_ang_mom_32(file, shell_ang_mom, shell_num);
- if (rcio != TREXIO_SUCCESS) {
- qmckl_free(context, shell_ang_mom);
- shell_ang_mom = NULL ;
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_basis_shell_ang_mom" ,
- trexio_string_of_error(rcio));
- }
-
- /* Store data */
- rc = qmckl_set_ao_basis_shell_ang_mom(context, shell_ang_mom, shell_num);
-
- qmckl_free(context, shell_ang_mom);
- shell_ang_mom = NULL ;
-
- if (rc != QMCKL_SUCCESS)
- return rc;
-}
-
-
-
-
-
-
-
1.4.8 Number of primitives per shell
-
-
-
{
- qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
-
- /* Allocate array for data */
- mem_info.size = shell_num * sizeof (int64_t);
-
- int64_t * shell_prim_num = (int64_t *) qmckl_malloc(context, mem_info);
-
- if (shell_prim_num == NULL ) {
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_trexio_read_basis_shell_prim_num_X" ,
- NULL );
- }
-
- assert (shell_prim_num != NULL );
-
- /* Allocate temporary array */
- mem_info.size = prim_num * sizeof (int64_t);
-
- int64_t * tmp_array = (int64_t *) qmckl_malloc(context, mem_info);
-
- if (tmp_array == NULL ) {
- qmckl_free(context, shell_prim_num);
- shell_prim_num = NULL ;
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_trexio_read_basis_shell_prim_num_X" ,
- NULL );
- }
-
- assert (tmp_array != NULL );
-
- /* Read data */
- rcio = trexio_read_safe_basis_shell_index_64 (file, tmp_array, prim_num);
- if (rcio != TREXIO_SUCCESS) {
- qmckl_free(context, shell_prim_num);
- shell_prim_num = NULL ;
- qmckl_free(context, tmp_array);
- tmp_array = NULL ;
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_basis_shell_prim_num" ,
- trexio_string_of_error(rcio));
- }
-
- /* Reformat data */
- for (int i =0 ; i<shell_num ; ++i) {
- shell_prim_num[i] = 0;
- }
-
- for (int i =0 ; i<prim_num ; ++i) {
- const int k = tmp_array[i];
- if (k < 0 || k >= shell_num) {
- qmckl_free(context, tmp_array);
- qmckl_free(context, shell_prim_num);
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_basis_shell_prim_num" ,
- "Irrelevant data in TREXIO file" );
- }
- shell_prim_num[k] += 1;
- }
-
- qmckl_free(context, tmp_array);
- tmp_array = NULL ;
-
- /* Store data */
- rc = qmckl_set_ao_basis_shell_prim_num(context, shell_prim_num, shell_num);
-
- qmckl_free(context, shell_prim_num);
- shell_prim_num = NULL ;
-
- if (rc != QMCKL_SUCCESS)
- return rc;
-}
-
-
-
-
-
-
-
1.4.9 Indices of the primitives
-
-
-
{
- qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
-
- /* Allocate array for data */
- mem_info.size = shell_num * sizeof (int64_t);
-
- int64_t * shell_prim_index = (int64_t *) qmckl_malloc(context, mem_info);
-
- if (shell_prim_index == NULL ) {
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_trexio_read_basis_shell_prim_index_X" ,
- NULL );
- }
-
- assert (shell_prim_index != NULL );
-
- /* Allocate temporary array */
- mem_info.size = prim_num * sizeof (int64_t);
-
- int64_t * tmp_array = (int64_t *) qmckl_malloc(context, mem_info);
-
- if (tmp_array == NULL ) {
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_trexio_read_basis_shell_prim_index_X" ,
- NULL );
- }
-
- assert (tmp_array != NULL );
-
- /* Read data */
- rcio = trexio_read_safe_basis_shell_index_64(file, tmp_array, prim_num);
- if (rcio != TREXIO_SUCCESS) {
- qmckl_free(context, shell_prim_index);
- shell_prim_index = NULL ;
- qmckl_free(context, tmp_array);
- tmp_array = NULL ;
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_basis_shell_prim_index" ,
- trexio_string_of_error(rcio));
- }
-
- /* Reformat data */
- for (int i =prim_num-1 ; i>=0 ; --i) {
- const int k = tmp_array[i];
- if (k < 0 || k >= shell_num) {
- qmckl_free(context, tmp_array);
- tmp_array = NULL ;
- qmckl_free(context, shell_prim_index);
- shell_prim_index = NULL ;
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_basis_shell_prim_index" ,
- "Irrelevant data in TREXIO file" );
- }
- shell_prim_index[k] = i;
- }
-
- qmckl_free(context, tmp_array);
- tmp_array = NULL ;
-
- /* Store data */
- rc = qmckl_set_ao_basis_shell_prim_index(context, shell_prim_index, shell_num);
-
- qmckl_free(context, shell_prim_index);
- shell_prim_index = NULL ;
-
- if (rc != QMCKL_SUCCESS)
- return rc;
-}
-
-
-
-
-
-
-
1.4.10 Normalization of the shells
-
-
-
{
- qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
-
- /* Allocate array for data */
- mem_info.size = shell_num * sizeof (double );
-
- double * shell_factor = (double *) qmckl_malloc(context, mem_info);
-
- if (shell_factor == NULL ) {
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_trexio_read_basis_shell_factor_X" ,
- NULL );
- }
-
- assert (shell_factor != NULL );
-
- /* Read data */
- rcio = trexio_read_safe_basis_shell_factor_64(file, shell_factor, shell_num);
- if (rcio != TREXIO_SUCCESS) {
- qmckl_free(context, shell_factor);
- shell_factor = NULL ;
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_basis_shell_factor" ,
- trexio_string_of_error(rcio));
- }
-
- /* Store data */
- rc = qmckl_set_ao_basis_shell_factor(context, shell_factor, shell_num);
-
- qmckl_free(context, shell_factor);
- shell_factor = NULL ;
-
- if (rc != QMCKL_SUCCESS)
- return rc;
-}
-
-
-
-
-
-
-
1.4.11 Exponents
-
-
-
{
- qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
-
- /* Allocate array for data */
- mem_info.size = prim_num * sizeof (double );
-
- double * exponent = (double *) qmckl_malloc(context, mem_info);
-
- if (exponent == NULL ) {
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_trexio_read_basis_exponent_X" ,
- NULL );
- }
-
- assert (exponent != NULL );
-
- /* Read data */
- rcio = trexio_read_safe_basis_exponent_64(file, exponent, prim_num);
- if (rcio != TREXIO_SUCCESS) {
- qmckl_free(context, exponent);
- exponent = NULL ;
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_basis_exponent" ,
- trexio_string_of_error(rcio));
- }
-
- /* Store data */
- rc = qmckl_set_ao_basis_exponent(context, exponent, prim_num);
-
- qmckl_free(context, exponent);
- exponent = NULL ;
-
- if (rc != QMCKL_SUCCESS)
- return rc;
-}
-
-
-
-
-
-
-
1.4.12 Coefficients
-
-
-
{
- qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
-
- /* Allocate array for data */
- mem_info.size = prim_num * sizeof (double );
-
- double * coefficient = (double *) qmckl_malloc(context, mem_info);
-
- if (coefficient == NULL ) {
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_trexio_read_basis_coefficient_X" ,
- NULL );
- }
-
- assert (coefficient != NULL );
-
- /* Read data */
- rcio = trexio_read_safe_basis_coefficient_64(file, coefficient, prim_num);
- if (rcio != TREXIO_SUCCESS) {
- qmckl_free(context, coefficient);
- coefficient = NULL ;
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_basis_coefficient" ,
- trexio_string_of_error(rcio));
- }
-
- /* Store data */
- rc = qmckl_set_ao_basis_coefficient(context, coefficient, prim_num);
-
- qmckl_free(context, coefficient);
- coefficient = NULL ;
-
- if (rc != QMCKL_SUCCESS)
- return rc;
-}
-
-
-
-
-
-
-
1.4.13 Normalization of the primitivies
-
-
-
{
- qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
-
- /* Allocate array for data */
- mem_info.size = prim_num * sizeof (double );
-
- double * prim_factor = (double *) qmckl_malloc(context, mem_info);
-
- if (prim_factor == NULL ) {
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_trexio_read_basis_prim_factor_X" ,
- NULL );
- }
-
- assert (prim_factor != NULL );
-
- /* Read data */
- rcio = trexio_read_safe_basis_prim_factor_64(file, prim_factor, prim_num);
- if (rcio != TREXIO_SUCCESS) {
- qmckl_free(context, prim_factor);
- prim_factor = NULL ;
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_basis_prim_factor" ,
- trexio_string_of_error(rcio));
- }
-
- /* Read data */
- rc = qmckl_set_ao_basis_prim_factor(context, prim_factor, prim_num);
-
- qmckl_free(context, prim_factor);
- prim_factor = NULL ;
-
- if (rc != QMCKL_SUCCESS)
- return rc;
-}
-
-
-
-
-
-
-
1.4.14 AO Normalization
-
-
-
{
- qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
-
- /* Allocate array for data */
- mem_info.size = ao_num * sizeof (double );
-
- double * ao_normalization = (double *) qmckl_malloc(context, mem_info);
-
- if (ao_normalization == NULL ) {
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_trexio_read_ao_normalization_X" ,
- NULL );
- }
-
- assert (ao_normalization != NULL );
-
- /* Read data */
- rcio = trexio_read_safe_ao_normalization_64(file, ao_normalization, ao_num);
- if (rcio != TREXIO_SUCCESS) {
- qmckl_free(context, ao_normalization);
- ao_normalization = NULL ;
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_ao_normalization" ,
- trexio_string_of_error(rcio));
- }
-
- /* Store data */
- rc = qmckl_set_ao_basis_ao_factor(context, ao_normalization, ao_num);
-
- qmckl_free(context, ao_normalization);
- ao_normalization = NULL ;
-
- if (rc != QMCKL_SUCCESS)
- return rc;
-}
-
-
-
-
-
-
-
- return QMCKL_SUCCESS;
-}
-#endif
-
-
-
-
-
-
-
1.5 Molecular orbitals
-
-
-In this section we read the MO coefficients.
-
-
-
-
#ifdef HAVE_TREXIO
-qmckl_exit_code
-qmckl_trexio_read_mo_X (qmckl_context context , trexio_t * const file )
-{
- assert (context != (qmckl_context ) 0);
- assert (file != NULL );
-
- qmckl_exit_code rc ;
- int rcio = 0;
- int64_t ao_num = 0L;
-
- rc = qmckl_get_ao_basis_ao_num(context, &ao_num);
- if (rc != QMCKL_SUCCESS)
- return rc;
-
-
-
-
-
-
-
1.5.1 Number of MOs
-
-
-
int64_t mo_num = 0L;
-
-rcio = trexio_read_mo_num_64(file, &mo_num);
-if (rcio != TREXIO_SUCCESS) {
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_mo_num" ,
- trexio_string_of_error(rcio));
-}
-
-assert (mo_num > 0);
-rc = qmckl_set_mo_basis_mo_num(context, mo_num);
-
-if (rc != QMCKL_SUCCESS)
- return rc;
-
-
-
-
-
-
-
1.5.2 MO coefficients
-
-
-
{
- qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
- mem_info.size = ao_num * mo_num * sizeof (double );
-
- double * mo_coef = (double *) qmckl_malloc(context, mem_info);
-
- if (mo_coef == NULL ) {
- return qmckl_failwith( context,
- QMCKL_ALLOCATION_FAILED,
- "qmckl_trexio_read_mo_X" ,
- NULL );
- }
-
- assert (mo_coef != NULL );
-
- rcio = trexio_read_mo_coefficient_64(file, mo_coef);
- if (rcio != TREXIO_SUCCESS) {
- return qmckl_failwith( context,
- QMCKL_FAILURE,
- "trexio_read_mo_coefficient" ,
- trexio_string_of_error(rcio));
- }
-
- rc = qmckl_set_mo_basis_coefficient(context, mo_coef);
-
- qmckl_free(context, mo_coef);
- mo_coef = NULL ;
-
- if (rc != QMCKL_SUCCESS)
- return rc;
-
-}
-
-
-
-
-
- return QMCKL_SUCCESS;
-}
-#endif
-
-
-
-
-
-
-
-
1.6 TODO ECP
-
-
-
2 Read everything
-
-
-
qmckl_exit_code
-qmckl_trexio_read (const qmckl_context context ,
- const char * file_name ,
- const int64_t size_max );
-
-
-
-
-
qmckl_exit_code
-qmckl_trexio_read (const qmckl_context context , const char * file_name , const int64_t size_max )
-{
- if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
- return false ;
- }
-
- qmckl_exit_code rc ;
- char file_name_new [size_max+1];
- strncpy(file_name_new, file_name, size_max);
- file_name_new[size_max] = '\0' ;
-
-#ifdef HAVE_TREXIO
- trexio_t * file = qmckl_trexio_open_X(file_name_new, &rc);
- if (file == NULL ) {
- trexio_close(file);
- return qmckl_failwith( context,
- QMCKL_INVALID_ARG_2,
- "qmckl_trexio_read" ,
- trexio_string_of_error(rc));
- }
-
- assert (file != NULL );
-
- rc = qmckl_trexio_read_electron_X(context, file);
- if (rc != QMCKL_SUCCESS) {
- trexio_close(file);
- return rc;
- }
-
- rc = qmckl_trexio_read_nucleus_X(context, file);
- if (rc != QMCKL_SUCCESS) {
- trexio_close(file);
- return rc;
- }
-
- rc = qmckl_trexio_read_ao_X(context, file);
- if (rc != QMCKL_SUCCESS) {
- trexio_close(file);
- return rc;
- }
-
- rc = qmckl_trexio_read_mo_X(context, file);
- if (rc != QMCKL_SUCCESS) {
- trexio_close(file);
- return rc;
- }
-
- trexio_close(file);
- file = NULL ;
-#else
-
- rc = qmckl_failwith( context,
- QMCKL_FAILURE,
- "qmckl_trexio_read" ,
- "QMCkl was compiled without TREXIO" );
-#endif
- return rc;
-}
-
-
-
-
-
-
-
3 Test
-
-
-
#ifdef HAVE_TREXIO
-
-qmckl_exit_code rc ;
-char filename [256];
-
-#if n def QMCKL_TEST_DIR
-#error "QMCKL_TEST_DIR is not defined"
-#endif
-
-strncpy (filename, QMCKL_TEST_DIR,255);
-strncat (filename, "/chbrclf" , 255);
-printf("Test file: %s\n" , filename);
-
-rc = qmckl_trexio_read(context, filename, 255);
-
-qmckl_check (context, rc);
-
-
-
-
-
-
-
3.0.1 Electrons
-
-
-
printf("Electrons\n" );
-int64_t up_num , dn_num ;
-rc = qmckl_get_electron_up_num(context, &up_num);
-qmckl_check (context, rc);
-assert (up_num == chbrclf_elec_up_num);
-
-rc = qmckl_get_electron_down_num(context, &dn_num);
-qmckl_check (context, rc);
-assert (dn_num == chbrclf_elec_dn_num);
-
-
-
-
-
-
-
-
3.0.2 Nuclei
-
-
-
printf("Nuclei\n" );
-
-int64_t nucl_num ;
-rc = qmckl_get_nucleus_num(context, &nucl_num);
-qmckl_check (context, rc);
-assert (nucl_num == chbrclf_nucl_num);
-
-printf("Nuclear charges\n" );
-double * charge = (double *) malloc (nucl_num * sizeof (double ));
-rc = qmckl_get_nucleus_charge(context, charge, nucl_num);
-qmckl_check (context, rc);
-for (int i =0 ; i<nucl_num ; i++) {
- assert (charge[i] == chbrclf_charge[i]);
- }
-free (charge);
-charge = NULL ;
-
-printf("Nuclear coordinates\n" );
-double * coord = (double *) malloc (nucl_num * 3 * sizeof (double ));
-rc = qmckl_get_nucleus_coord(context, 'T' , coord, 3*nucl_num);
-qmckl_check (context, rc);
-int k =0;
-for (int j =0 ; j<3 ; ++j) {
- for (int i =0 ; i<nucl_num ; ++i) {
-// printf("%f %f\n", coord[k], chbrclf_nucl_coord[j][i]);
- assert (coord[k] == chbrclf_nucl_coord[j][i]);
- ++k;
- }
- }
-free (coord);
-coord = NULL ;
-
-
-
-
-
-
-
-
3.0.3 Atomic basis
-
-
-
printf("Atomic basis\n" );
-
-char basis_type ;
-rc = qmckl_get_ao_basis_type(context, &basis_type);
-assert (basis_type == 'G' );
-
-int64_t shell_num ;
-rc = qmckl_get_ao_basis_shell_num(context, &shell_num);
-assert (shell_num == chbrclf_shell_num);
-
-int64_t prim_num ;
-rc = qmckl_get_ao_basis_prim_num(context, &prim_num);
-assert (prim_num == chbrclf_prim_num);
-
-int64_t ao_num ;
-rc = qmckl_get_ao_basis_ao_num(context, &ao_num);
-assert (ao_num == chbrclf_ao_num);
-
-int64_t * nucleus_index = (int64_t *) malloc (nucl_num * sizeof (int64_t ));
-rc = qmckl_get_ao_basis_nucleus_index(context, nucleus_index, nucl_num);
-qmckl_check (context, rc);
-for (int i =0 ; i<nucl_num ; i++) {
- assert (nucleus_index[i] == chbrclf_basis_nucleus_index[i]);
- }
-free (nucleus_index);
-nucleus_index = NULL ;
-
-int64_t * nucleus_shell_num = (int64_t *) malloc (nucl_num * sizeof (int64_t ));
-rc = qmckl_get_ao_basis_nucleus_shell_num(context, nucleus_shell_num, nucl_num);
-qmckl_check (context, rc);
-for (int i =0 ; i<nucl_num ; i++) {
- assert (nucleus_shell_num[i] == chbrclf_basis_nucleus_shell_num[i]);
- }
-free (nucleus_shell_num);
-nucleus_shell_num = NULL ;
-
-int32_t * shell_ang_mom = (int32_t *) malloc (shell_num * sizeof (int32_t ));
-rc = qmckl_get_ao_basis_shell_ang_mom(context, shell_ang_mom, shell_num);
-qmckl_check (context, rc);
-for (int i =0 ; i<shell_num ; i++) {
- assert (shell_ang_mom[i] == chbrclf_basis_shell_ang_mom[i]);
- }
-free (shell_ang_mom);
-shell_ang_mom = NULL ;
-
-int64_t * shell_prim_num = (int64_t *) malloc (shell_num * sizeof (int64_t ));
-rc = qmckl_get_ao_basis_shell_prim_num(context, shell_prim_num, shell_num);
-qmckl_check (context, rc);
-for (int i =0 ; i<shell_num ; i++) {
- assert (shell_prim_num[i] == chbrclf_basis_shell_prim_num[i]);
- }
-free (shell_prim_num);
-shell_prim_num = NULL ;
-
-int64_t * shell_prim_index = (int64_t *) malloc (shell_num * sizeof (int64_t ));
-rc = qmckl_get_ao_basis_shell_prim_index(context, shell_prim_index, shell_num);
-qmckl_check (context, rc);
-for (int i =0 ; i<shell_num ; i++) {
- assert (shell_prim_index[i] == chbrclf_basis_shell_prim_index[i]);
- }
-free (shell_prim_index);
-shell_prim_index = NULL ;
-
-double * shell_factor = (double *) malloc (shell_num * sizeof (double ));
-rc = qmckl_get_ao_basis_shell_factor(context, shell_factor, shell_num);
-qmckl_check (context, rc);
-for (int i =0 ; i<shell_num ; i++) {
- assert (fabs(shell_factor[i] - chbrclf_basis_shell_factor[i]) < 1.e-6);
- }
-free (shell_factor);
-shell_factor = NULL ;
-
-double * exponent = (double *) malloc (prim_num * sizeof (double ));
-rc = qmckl_get_ao_basis_exponent(context, exponent, prim_num);
-qmckl_check (context, rc);
-for (int i =0 ; i<prim_num ; i++) {
- assert (fabs((exponent[i] - chbrclf_basis_exponent[i])/chbrclf_basis_exponent[i]) < 1.e-7);
- }
-free (exponent);
-exponent = NULL ;
-
-double * coefficient = (double *) malloc (prim_num * sizeof (double ));
-rc = qmckl_get_ao_basis_coefficient(context, coefficient, prim_num);
-qmckl_check (context, rc);
-for (int i =0 ; i<prim_num ; i++) {
- assert (fabs((coefficient[i] - chbrclf_basis_coefficient[i])/chbrclf_basis_coefficient[i]) < 1.e-7);
- }
-free (coefficient);
-coefficient = NULL ;
-
-double * prim_factor = (double *) malloc (prim_num * sizeof (double ));
-rc = qmckl_get_ao_basis_prim_factor(context, prim_factor, prim_num);
-qmckl_check (context, rc);
-for (int i =0 ; i<prim_num ; i++) {
- assert (fabs((prim_factor[i] - chbrclf_basis_prim_factor[i])/chbrclf_basis_prim_factor[i]) < 1.e-7);
- }
-free (prim_factor);
-prim_factor = NULL ;
-
-#endif
-
-
-
-
-
-
-
3.0.4 MO Basis
-
-
-
printf("MOs\n" );
-
-int64_t mo_num ;
-rc = qmckl_get_mo_basis_mo_num(context, &mo_num);
-qmckl_check (context, rc);
-
-assert (mo_num == chbrclf_mo_num);
-
-printf("MO coefs\n" );
-double * mo_coef = (double *) malloc (ao_num * mo_num * sizeof (double ));
-rc = qmckl_get_mo_basis_coefficient(context, mo_coef, mo_num*ao_num);
-qmckl_check (context, rc);
-for (int i =0 ; i<ao_num * mo_num ; i++) {
- printf("%d %e %e %e\n" , i, mo_coef[i], chbrclf_mo_coef[i],
- ( fabs(mo_coef[i] - chbrclf_mo_coef[i])/fabs(mo_coef[i])) );
- assert ( fabs(mo_coef[i] - chbrclf_mo_coef[i])/fabs(mo_coef[i]) < 1.e-12 );
- }
-free (mo_coef);
-charge = NULL ;
-
-
-
-
-
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
Verificarlo CI
-
-
Verificarlo CI
-
-
-
-
1 Verificarlo probes
-
-
-This file contains utility functions to enable the Verificarlo
-Continuous Integration system (VFC_CI).
-
-
-
-It is a wrapper to Verificarlo's vfc_probes system. The goal of QMCkl
-probes is to simplify the use of vfc_probes, and to provide functions that
-can be called either with or without VFC_CI support by using #ifndef
-statements :
-
-
-
-when VFC_CI is disabled, the functions will either return false
-(no error) or perform a check based on a reference value
-
-when VFC_CI is enabled, the functions will simply encapsulate
-
-
-calls to vfc_probe.
-
-
-
-Moreover, one does not have to worry about the life cycle of the probes
-structure, as it is automatically created, dumped and freed by this wrapper.
-
-
-
-VFC_CI support can be enabled by using the following configure command :
-
-
-
-
QMCKL_DEVEL =1 ./configure --prefix=$PWD /_install --enable-silent-rules \
- --enable-maintainer-mode CC =verificarlo-f FC =verificarlo-f --host=x86_64
-
-
-
-
-Finally, this wrapper also comes with a Fortran interface (in its dedicated
-file).
-
-
-
-To learn more about Verificarlo CI :
-https://github.com/verificarlo/verificarlo/blob/master/doc/06-Postprocessing.md#verificarlo-ci
-
-
-
-
-
-
1.1 Automatically initialize the vfc_probe object if VFC_CI is defined
-
-
-
void qmckl_init_probes ();
-
-
-
-
-
void qmckl_init_probes (){
-#ifdef VFC_CI
- probes = vfc_init_probes();
-#endif
-}
-
-
-
-
-
-
-
1.2 Standard probe, without check
-
-
-
-
-
1.3 Probe with absolute check
-
-
-
-
-
1.4 Probe with relative check
-
-
-
-
-
1.5 Automatically delete and dump the vfcprobe object if VFC_CI is defined
-
-
-
void qmckl_dump_probes ();
-
-
-
-
-
void qmckl_dump_probes (){
-#ifdef VFC_CI
- vfc_dump_probes(&probes);
-#endif
-}
-
-
-
-
-
-
-
-
2 Fortran wrappers
-
-
-
bool qmckl_probe_f (
- char * testName ,
- char * varName ,
- double * value
-);
-
-bool qmckl_probe_check_f (
- char * testName ,
- char * varName ,
- double * value ,
- double * expectedValue ,
- double * accuracyTarget
-);
-
-
-bool qmckl_probe_check_relative_f (
- char * testName ,
- char * varName ,
- double * value ,
- double * expectedValue ,
- double * accuracyTarget
-);
-
-
-
-
-
bool qmckl_probe_f (
- char * testName ,
- char * varName ,
- double * value )
-{
- return qmckl_probe(testName, varName, *value);
-}
-
-
-bool qmckl_probe_check_f (
- char * testName ,
- char * varName ,
- double * value ,
- double * expectedValue ,
- double * accuracyTarget )
-{
- return qmckl_probe_check(
- testName, varName,
- *value, *expectedValue, *accuracyTarget
- );
-}
-
-
-bool qmckl_probe_check_relative_f (
- char * testName ,
- char * varName ,
- double * value ,
- double * expectedValue ,
- double * accuracyTarget )
-{
- return qmckl_probe_check_relative(
- testName, varName,
- *value, *expectedValue, *accuracyTarget
- );
-}
-
-
-
-
-
module qmckl_verificarlo_f
- interface
- logical (c_bool ) function qmckl_probe &
- (testName, varName, val) &
- bind (C, name="qmckl_probe_f" )
-
- use , intrinsic :: iso_c_binding
- import
- implicit none
-
- character (C_CHAR ), dimension (*) :: testName
- character (C_CHAR ), dimension (*) :: varName
-
- real (C_DOUBLE ) :: val
- end function qmckl_probe
-
- logical (c_bool ) function qmckl_probe_check &
- (testName, varName, val, expectedValue, accuracyTarget) &
- bind (C, name="qmckl_probe_check_f" )
-
- use , intrinsic :: iso_c_binding
- import
- implicit none
-
- character (C_CHAR ), dimension (*) :: testName
- character (C_CHAR ), dimension (*) :: varName
-
- real (C_DOUBLE ) :: val
- real (C_DOUBLE ) :: expectedValue
- real (C_DOUBLE ) :: accuracyTarget
- end function qmckl_probe_check
-
- logical (c_bool ) function qmckl_probe_check_relative &
- (testName, varName, val, expectedValue, accuracyTarget) &
- bind (C, name="qmckl_probe_check_relative_f" )
-
- use , intrinsic :: iso_c_binding
- import
- implicit none
-
- character (C_CHAR ), dimension (*) :: testName
- character (C_CHAR ), dimension (*) :: varName
-
- real (C_DOUBLE ) :: val
- real (C_DOUBLE ) :: expectedValue
- real (C_DOUBLE ) :: accuracyTarget
- end function qmckl_probe_check_relative
- end interface
-end module qmckl_verificarlo_f
-
-
-
-
-
-
Author: TREX CoE
-
Created: 2022-09-28 Wed 07:38
-
Validate
-
TREX: Targeting Real Chemical Accuracy at the Exascale project has received funding from the European Union’s Horizon 2020 - Research and Innovation program - under grant agreement no. 952165. The content of this document does not represent the opinion of the European Union, and the European Union is not responsible for any use that might be made of such content.
-
-