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< a accesskey = "h" href = "" > UP < / a >
|
< a accesskey = "H" href = "index.html" > HOME < / a >
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< h1 class = "title" > Electrons< / h1 >
< div id = "table-of-contents" >
< h2 > Table of Contents< / h2 >
< div id = "text-table-of-contents" >
< ul >
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< li > < a href = "#orgdece047" > 1. Context< / a >
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< ul >
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< li > < a href = "#org10e9045" > 1.1. Data structure< / a > < / li >
< li > < a href = "#org547d52e" > 1.2. Access functions< / a >
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< ul >
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< li > < a href = "#org9949944" > 1.2.1. Number of electrons< / a > < / li >
< li > < a href = "#orgc3d48aa" > 1.2.2. Number of walkers< / a > < / li >
< li > < a href = "#org0ff5cfd" > 1.2.3. Scaling factors Kappa< / a > < / li >
< li > < a href = "#org1073e0c" > 1.2.4. Electron coordinates< / a > < / li >
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< / ul >
< / li >
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< li > < a href = "#org68d9b8d" > 1.3. Initialization functions< / a > < / li >
< li > < a href = "#org86f2155" > 1.4. Test< / a > < / li >
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< / ul >
< / li >
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< li > < a href = "#orgcc40a1d" > 2. Computation< / a >
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< ul >
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< li > < a href = "#orga183310" > 2.1. Electron-electron distances< / a >
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< ul >
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< li > < a href = "#org8f8af3d" > 2.1.1. Get< / a > < / li >
< li > < a href = "#orgb21fc0d" > 2.1.2. Compute< / a > < / li >
< li > < a href = "#org62057a6" > 2.1.3. Test< / a > < / li >
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< / ul >
< / li >
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< li > < a href = "#org88da348" > 2.2. Electron-electron rescaled distances< / a >
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< ul >
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< li > < a href = "#org0eccc95" > 2.2.1. Get< / a > < / li >
< li > < a href = "#org269bfde" > 2.2.2. Compute< / a > < / li >
< li > < a href = "#org004e9ae" > 2.2.3. Test< / a > < / li >
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< / ul >
< / li >
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< li > < a href = "#orge211d67" > 2.3. Electron-electron rescaled distance gradients and laplacian with respect to electron coords< / a >
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< ul >
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< li > < a href = "#orgcb19bb6" > 2.3.1. Get< / a > < / li >
< li > < a href = "#orgde5ae0b" > 2.3.2. Compute< / a > < / li >
< li > < a href = "#org619e27e" > 2.3.3. Test< / a > < / li >
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< / ul >
< / li >
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< li > < a href = "#orgf4f2052" > 2.4. Electron-nucleus distances< / a >
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< ul >
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< li > < a href = "#org3e75e60" > 2.4.1. Get< / a > < / li >
< li > < a href = "#orga2fd206" > 2.4.2. Compute< / a > < / li >
< li > < a href = "#org8730901" > 2.4.3. Test< / a > < / li >
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< / ul >
< / li >
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< li > < a href = "#orgba6b66a" > 2.5. Electron-nucleus rescaled distances< / a >
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< ul >
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< li > < a href = "#org6635f71" > 2.5.1. Get< / a > < / li >
< li > < a href = "#org0811ad0" > 2.5.2. Compute< / a > < / li >
< li > < a href = "#org302a650" > 2.5.3. Test< / a > < / li >
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< / ul >
< / li >
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< li > < a href = "#orgdbef4b3" > 2.6. Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords< / a >
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< ul >
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< li > < a href = "#org072217a" > 2.6.1. Get< / a > < / li >
< li > < a href = "#orgd1adad4" > 2.6.2. Compute< / a > < / li >
< li > < a href = "#orgae88a02" > 2.6.3. Test< / a > < / li >
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< / ul >
< / li >
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< / ul >
< / li >
< / ul >
< / div >
< / div >
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< h2 id = "orgdece047" > < span class = "section-number-2" > 1< / span > Context< / h2 >
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The following data stored in the context:
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< td class = "org-left" > Total number of electrons< / td >
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< td class = "org-left" > < code > walk_num< / code > < / td >
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< td class = "org-left" > Number of walkers< / td >
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< td class = "org-left" > The distance scaling factor< / td >
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< td class = "org-left" > < code > rescale_factor_kappa_en< / code > < / td >
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< td class = "org-left" > New set of electron coordinates< / td >
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< td class = "org-left" > < code > ee_distance< / code > < / td >
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< td class = "org-left" > < code > double[walk_num][num][num]< / code > < / td >
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< td class = "org-left" > Electron-electron distances< / td >
< / tr >
< tr >
< td class = "org-left" > < code > ee_distance_date< / code > < / td >
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< td class = "org-left" > < code > uint64_t< / code > < / td >
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< td class = "org-left" > Last modification date of the electron-electron distances< / td >
< / tr >
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< tr >
< td class = "org-left" > < code > en_distance< / code > < / td >
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< td class = "org-left" > < code > double[walk_num][nucl_num][num]< / code > < / td >
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< td class = "org-left" > Electron-nucleus distances< / td >
< / tr >
< tr >
< td class = "org-left" > < code > en_distance_date< / code > < / td >
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< td class = "org-left" > < code > uint64_t< / code > < / td >
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< td class = "org-left" > Last modification date of the electron-electron distances< / td >
< / tr >
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< tr >
< td class = "org-left" > < code > ee_distance_rescaled< / code > < / td >
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< td class = "org-left" > < code > double[walk_num][num][num]< / code > < / td >
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< td class = "org-left" > Electron-electron rescaled distances< / td >
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< / tr >
< tr >
< td class = "org-left" > < code > ee_distance_rescaled_date< / code > < / td >
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< td class = "org-left" > < code > uint64_t< / code > < / td >
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< td class = "org-left" > Last modification date of the electron-electron distances< / td >
< / tr >
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< tr >
< td class = "org-left" > < code > ee_distance_rescaled_deriv_e< / code > < / td >
< td class = "org-left" > < code > double[walk_num][4][num][num]< / code > < / td >
< td class = "org-left" > Electron-electron rescaled distances derivatives< / td >
< / tr >
< tr >
< td class = "org-left" > < code > ee_distance_rescaled_deriv_e_date< / code > < / td >
< td class = "org-left" > < code > uint64_t< / code > < / td >
< td class = "org-left" > Last modification date of the electron-electron distance derivatives< / td >
< / tr >
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< tr >
< td class = "org-left" > < code > en_distance_rescaled< / code > < / td >
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< td class = "org-left" > < code > double[walk_num][nucl_num][num]< / code > < / td >
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< td class = "org-left" > Electron-nucleus distances< / td >
< / tr >
< tr >
< td class = "org-left" > < code > en_distance_rescaled_date< / code > < / td >
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< td class = "org-left" > < code > uint64_t< / code > < / td >
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< td class = "org-left" > Last modification date of the electron-electron distances< / td >
< / tr >
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< tr >
< td class = "org-left" > < code > en_distance_rescaled_deriv_e< / code > < / td >
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< td class = "org-left" > < code > double[walk_num][4][nucl_num][num]< / code > < / td >
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< td class = "org-left" > Electron-electron rescaled distances derivatives< / td >
< / tr >
< tr >
< td class = "org-left" > < code > en_distance_rescaled_deriv_e_date< / code > < / td >
< td class = "org-left" > < code > uint64_t< / code > < / td >
< td class = "org-left" > Last modification date of the electron-electron distance derivatives< / td >
< / tr >
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< / tbody >
< / table >
< / div >
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< div id = "outline-container-org10e9045" class = "outline-3" >
< h3 id = "org10e9045" > < span class = "section-number-3" > 1.1< / span > Data structure< / h3 >
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< div class = "outline-text-3" id = "text-1-1" >
< div class = "org-src-container" >
< pre class = "src src-c" > < span style = "color: #a020f0;" > typedef< / span > < span style = "color: #a020f0;" > struct< / span > < span style = "color: #228b22;" > qmckl_electron_struct< / span > {
< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > num< / span > ;
< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > up_num< / span > ;
< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > down_num< / span > ;
< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > walk_num< / span > ;
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< span style = "color: #228b22;" > double< / span > < span style = "color: #a0522d;" > rescale_factor_kappa_ee< / span > ;
< span style = "color: #228b22;" > double< / span > < span style = "color: #a0522d;" > rescale_factor_kappa_en< / span > ;
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< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > coord_new_date< / span > ;
< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > ee_distance_date< / span > ;
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< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > en_distance_date< / span > ;
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< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > ee_distance_rescaled_date< / span > ;
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< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > ee_distance_rescaled_deriv_e_date< / span > ;
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< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > en_distance_rescaled_date< / span > ;
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< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > en_distance_rescaled_deriv_e_date< / span > ;
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< span style = "color: #228b22;" > double< / span > * < span style = "color: #a0522d;" > coord_new< / span > ;
< span style = "color: #228b22;" > double< / span > * < span style = "color: #a0522d;" > coord_old< / span > ;
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< span style = "color: #228b22;" > double< / span > * < span style = "color: #a0522d;" > ee_distance< / span > ;
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< span style = "color: #228b22;" > double< / span > * < span style = "color: #a0522d;" > en_distance< / span > ;
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< span style = "color: #228b22;" > double< / span > * < span style = "color: #a0522d;" > ee_distance_rescaled< / span > ;
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< span style = "color: #228b22;" > double< / span > * < span style = "color: #a0522d;" > ee_distance_rescaled_deriv_e< / span > ;
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< span style = "color: #228b22;" > double< / span > * < span style = "color: #a0522d;" > en_distance_rescaled< / span > ;
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< span style = "color: #228b22;" > double< / span > * < span style = "color: #a0522d;" > en_distance_rescaled_deriv_e< / span > ;
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< span style = "color: #228b22;" > int32_t< / span > < span style = "color: #a0522d;" > uninitialized< / span > ;
< span style = "color: #228b22;" > bool< / span > < span style = "color: #a0522d;" > provided< / span > ;
} < span style = "color: #228b22;" > qmckl_electron_struct< / span > ;
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< / pre >
< / div >
< p >
The < code > uninitialized< / code > integer contains one bit set to one for each
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initialization function which has not been called. It becomes equal
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to zero after all initialization functions have been called. The
struct is then initialized and < code > provided == true< / code > .
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Some values are initialized by default, and are not concerned by
this mechanism.
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< / p >
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< div class = "org-src-container" >
< pre class = "src src-c" > < span style = "color: #228b22;" > qmckl_exit_code< / span > < span style = "color: #0000ff;" > qmckl_init_electron< / span > (< span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > );
< / pre >
< / div >
< div class = "org-src-container" >
< pre class = "src src-c" > < span style = "color: #228b22;" > qmckl_exit_code< / span > < span style = "color: #0000ff;" > qmckl_init_electron< / span > (< span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > ) {
< span style = "color: #a020f0;" > if< / span > (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
< span style = "color: #a020f0;" > return< / span > < span style = "color: #008b8b;" > false< / span > ;
}
< span style = "color: #228b22;" > qmckl_context_struct< / span > * < span style = "color: #a020f0;" > const< / span > < span style = "color: #a0522d;" > ctx< / span > = (< span style = "color: #228b22;" > qmckl_context_struct< / span > * < span style = "color: #a020f0;" > const< / span > ) context;
assert (ctx != < span style = "color: #008b8b;" > NULL< / span > );
ctx-> electron.uninitialized = (1 < < 2) - 1;
/* < span style = "color: #b22222;" > Default values < / span > */
ctx-> electron.rescale_factor_kappa_ee = 1.0;
ctx-> electron.rescale_factor_kappa_en = 1.0;
< span style = "color: #a020f0;" > return< / span > QMCKL_SUCCESS;
}
< / pre >
< / div >
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< div class = "org-src-container" >
< pre class = "src src-c" > < span style = "color: #228b22;" > bool< / span > < span style = "color: #0000ff;" > qmckl_electron_provided< / span > (< span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > );
< / pre >
< / div >
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< / div >
< / div >
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< div id = "outline-container-org547d52e" class = "outline-3" >
< h3 id = "org547d52e" > < span class = "section-number-3" > 1.2< / span > Access functions< / h3 >
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< div class = "outline-text-3" id = "text-1-2" >
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< p >
Access functions return < code > QMCKL_SUCCESS< / code > when the data has been
successfully retrieved. It returnes < code > QMCKL_INVALID_CONTEXT< / code > when
the context is not a valid context, and < code > QMCKL_NOT_PROVIDED< / code > 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.
< / p >
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< / div >
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< div id = "outline-container-org9949944" class = "outline-4" >
< h4 id = "org9949944" > < span class = "section-number-4" > 1.2.1< / span > Number of electrons< / h4 >
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< / div >
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< div id = "outline-container-orgc3d48aa" class = "outline-4" >
< h4 id = "orgc3d48aa" > < span class = "section-number-4" > 1.2.2< / span > Number of walkers< / h4 >
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< div class = "outline-text-4" id = "text-1-2-2" >
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< p >
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A walker is a set of electron coordinates that are arguments of
the wave function. < code > walk_num< / code > is the number of walkers.
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< / p >
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< / div >
< / div >
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< div id = "outline-container-org0ff5cfd" class = "outline-4" >
< h4 id = "org0ff5cfd" > < span class = "section-number-4" > 1.2.3< / span > Scaling factors Kappa< / h4 >
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< / div >
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< div id = "outline-container-org1073e0c" class = "outline-4" >
< h4 id = "org1073e0c" > < span class = "section-number-4" > 1.2.4< / span > Electron coordinates< / h4 >
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< div class = "outline-text-4" id = "text-1-2-4" >
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< p >
Returns the current electron coordinates. The pointer is assumed
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to point on a memory block of size < code > 3 * elec_num * walk_num< / code > .
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The order of the indices is:
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< / p >
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< table border = "2" cellspacing = "0" cellpadding = "6" rules = "groups" frame = "hsides" >
< colgroup >
< col class = "org-left" / >
< col class = "org-left" / >
< col class = "org-left" / >
< / colgroup >
< thead >
< tr >
< th scope = "col" class = "org-left" >   < / th >
< th scope = "col" class = "org-left" > Normal< / th >
< th scope = "col" class = "org-left" > Transposed< / th >
< / tr >
< / thead >
< tbody >
< tr >
< td class = "org-left" > C< / td >
< td class = "org-left" > < code > [walk_num][elec_num][3]< / code > < / td >
< td class = "org-left" > < code > [walk_num][3][elec_num]< / code > < / td >
< / tr >
< tr >
< td class = "org-left" > Fortran< / td >
< td class = "org-left" > < code > (3,elec_num,walk_num)< / code > < / td >
< td class = "org-left" > < code > (elec_num,3,walk_num)< / code > < / td >
< / tr >
< / tbody >
< / table >
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< / div >
< / div >
< / div >
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< div id = "outline-container-org68d9b8d" class = "outline-3" >
< h3 id = "org68d9b8d" > < span class = "section-number-3" > 1.3< / span > Initialization functions< / h3 >
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< div class = "outline-text-3" id = "text-1-3" >
< p >
To set the data relative to the electrons in the context, the
following functions need to be called. When the data structure is
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initialized, the internal < code > coord_new< / code > and < code > coord_old< / code > arrays are
both allocated.
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< / p >
< div class = "org-src-container" >
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< pre class = "src src-c" > < span style = "color: #228b22;" > qmckl_exit_code< / span > < span style = "color: #0000ff;" > qmckl_set_electron_num< / span > (< span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > , < span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > up_num< / span > , < span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > down_num< / span > );
< span style = "color: #228b22;" > qmckl_exit_code< / span > < span style = "color: #0000ff;" > qmckl_set_electron_walk_num< / span > (< span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > , < span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > walk_num< / span > );
< span style = "color: #228b22;" > qmckl_exit_code< / span > < span style = "color: #0000ff;" > qmckl_set_electron_coord< / span > (< span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > , < span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > char< / span > < span style = "color: #a0522d;" > transp< / span > , < span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > double< / span > * < span style = "color: #a0522d;" > coord< / span > );
< span style = "color: #228b22;" > qmckl_exit_code< / span > < span style = "color: #0000ff;" > qmckl_set_electron_rescale_factor_ee< / span > (< span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > , < span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > double< / span > < span style = "color: #a0522d;" > kappa_ee< / span > );
< span style = "color: #228b22;" > qmckl_exit_code< / span > < span style = "color: #0000ff;" > qmckl_set_electron_rescale_factor_en< / span > (< span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > , < span style = "color: #a020f0;" > const< / span > < span style = "color: #228b22;" > double< / span > < span style = "color: #a0522d;" > kappa_en< / span > );
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< / pre >
< / div >
< p >
To set the number of electrons, we give the number of up-spin and
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down-spin electrons to the context and we set the number of walkers.
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< / p >
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< p >
The following function sets the number of walkers.
< / p >
< p >
Next we set the rescale parameter for the rescaled distance metric.
< / p >
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< div class = "org-src-container" >
< pre class = "src src-f90" > < span style = "color: #a020f0;" > interface< / span >
< span style = "color: #228b22;" > integer< / span > (< span style = "color: #008b8b;" > c_int32_t< / span > ) < span style = "color: #a020f0;" > function< / span > < span style = "color: #0000ff;" > qmckl_set_electron_num< / span > (context, alpha, beta) < span style = "color: #a020f0;" > bind< / span > (C)
< span style = "color: #a020f0;" > use< / span > , < span style = "color: #a020f0;" > intrinsic< / span > :: < span style = "color: #0000ff;" > iso_c_binding< / span >
< span style = "color: #a020f0;" > import< / span >
< span style = "color: #a020f0;" > implicit< / span > < span style = "color: #228b22;" > none< / span >
< span style = "color: #228b22;" > integer< / span > (< span style = "color: #008b8b;" > c_int64_t< / span > ) , < span style = "color: #a020f0;" > intent< / span > (in) , < span style = "color: #a020f0;" > value< / span > ::< span style = "color: #a0522d;" > context < / span >
< span style = "color: #228b22;" > integer< / span > (< span style = "color: #008b8b;" > c_int64_t< / span > ) , < span style = "color: #a020f0;" > intent< / span > (in) , < span style = "color: #a020f0;" > value< / span > ::< span style = "color: #a0522d;" > alpha< / span >
< span style = "color: #228b22;" > integer< / span > (< span style = "color: #008b8b;" > c_int64_t< / span > ) , < span style = "color: #a020f0;" > intent< / span > (in) , < span style = "color: #a020f0;" > value< / span > ::< span style = "color: #a0522d;" > beta < / span >
< span style = "color: #a020f0;" > end function< / span >
< span style = "color: #a020f0;" > end interface< / span >
< span style = "color: #a020f0;" > interface< / span >
< span style = "color: #228b22;" > integer< / span > (< span style = "color: #008b8b;" > c_int32_t< / span > ) < span style = "color: #a020f0;" > function< / span > < span style = "color: #0000ff;" > qmckl_set_electron_walk_num< / span > (context, walk_num) < span style = "color: #a020f0;" > bind< / span > (C)
< span style = "color: #a020f0;" > use< / span > , < span style = "color: #a020f0;" > intrinsic< / span > :: < span style = "color: #0000ff;" > iso_c_binding< / span >
< span style = "color: #a020f0;" > import< / span >
< span style = "color: #a020f0;" > implicit< / span > < span style = "color: #228b22;" > none< / span >
< span style = "color: #228b22;" > integer< / span > (< span style = "color: #008b8b;" > c_int64_t< / span > ) , < span style = "color: #a020f0;" > intent< / span > (in) , < span style = "color: #a020f0;" > value< / span > ::< span style = "color: #a0522d;" > context < / span >
< span style = "color: #228b22;" > integer< / span > (< span style = "color: #008b8b;" > c_int64_t< / span > ) , < span style = "color: #a020f0;" > intent< / span > (in) , < span style = "color: #a020f0;" > value< / span > ::< span style = "color: #a0522d;" > walk_num< / span >
< span style = "color: #a020f0;" > end function< / span >
< span style = "color: #a020f0;" > end interface< / span >
< / pre >
< / div >
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< p >
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
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overwritten. This can be done only when the data relative to
electrons have been set.
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< / p >
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< p >
Important: changing the electron coordinates increments the date
in the context.
< / p >
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< div class = "org-src-container" >
< pre class = "src src-f90" > < span style = "color: #a020f0;" > interface< / span >
< span style = "color: #228b22;" > integer< / span > (< span style = "color: #008b8b;" > c_int32_t< / span > ) < span style = "color: #a020f0;" > function< / span > < span style = "color: #0000ff;" > qmckl_set_electron_coord< / span > (context, transp, coord) < span style = "color: #a020f0;" > bind< / span > (C)
< span style = "color: #a020f0;" > use< / span > , < span style = "color: #a020f0;" > intrinsic< / span > :: < span style = "color: #0000ff;" > iso_c_binding< / span >
< span style = "color: #a020f0;" > import< / span >
< span style = "color: #a020f0;" > implicit< / span > < span style = "color: #228b22;" > none< / span >
< span style = "color: #228b22;" > integer< / span > (< span style = "color: #008b8b;" > c_int64_t< / span > ) , < span style = "color: #a020f0;" > intent< / span > (in) , < span style = "color: #a020f0;" > value< / span > ::< span style = "color: #a0522d;" > context < / span >
< span style = "color: #228b22;" > character< / span > , < span style = "color: #a020f0;" > intent< / span > (in) , < span style = "color: #a020f0;" > value< / span > ::< span style = "color: #a0522d;" > transp < / span >
< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > coord(*)< / span >
< span style = "color: #a020f0;" > end function< / span >
< span style = "color: #a020f0;" > end interface< / span >
< / pre >
< / div >
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< / div >
< / div >
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< div id = "outline-container-org86f2155" class = "outline-3" >
< h3 id = "org86f2155" > < span class = "section-number-3" > 1.4< / span > Test< / h3 >
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< div class = "outline-text-3" id = "text-1-4" >
< div class = "org-src-container" >
< pre class = "src src-c" > /* < span style = "color: #b22222;" > Reference input data < / span > */
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< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > walk_num< / span > = chbrclf_walk_num;
< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > elec_num< / span > = chbrclf_elec_num;
< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > elec_up_num< / span > = chbrclf_elec_up_num;
< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > elec_dn_num< / span > = chbrclf_elec_dn_num;
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< span style = "color: #228b22;" > double< / span > < span style = "color: #a0522d;" > rescale_factor_kappa_ee< / span > = 1.0;
< span style = "color: #228b22;" > double< / span > < span style = "color: #a0522d;" > rescale_factor_kappa_en< / span > = 1.0;
< span style = "color: #228b22;" > double< / span > < span style = "color: #a0522d;" > nucl_rescale_factor_kappa< / span > = 1.0;
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< span style = "color: #228b22;" > double< / span > * < span style = "color: #a0522d;" > elec_coord< / span > = & (chbrclf_elec_coord[0][0][0]);
< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > nucl_num< / span > = chbrclf_nucl_num;
< span style = "color: #228b22;" > double< / span > * < span style = "color: #a0522d;" > charge< / span > = chbrclf_charge;
< span style = "color: #228b22;" > double< / span > * < span style = "color: #a0522d;" > nucl_coord< / span > = & (chbrclf_nucl_coord[0][0]);
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/* < span style = "color: #b22222;" > --- < / span > */
< span style = "color: #228b22;" > qmckl_exit_code< / span > < span style = "color: #a0522d;" > rc< / span > ;
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assert(!qmckl_electron_provided(context));
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< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > n< / span > ;
rc = qmckl_get_electron_num (context, & n);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_NOT_PROVIDED);
rc = qmckl_get_electron_up_num (context, & n);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_NOT_PROVIDED);
rc = qmckl_get_electron_down_num (context, & n);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_NOT_PROVIDED);
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rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
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< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
assert(!qmckl_electron_provided(context));
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rc = qmckl_get_electron_up_num (context, & n);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
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< span style = "color: #0000ff;" > assert< / span > (n == elec_up_num);
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rc = qmckl_get_electron_down_num (context, & n);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
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< span style = "color: #0000ff;" > assert< / span > (n == elec_dn_num);
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rc = qmckl_get_electron_num (context, & n);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
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< span style = "color: #0000ff;" > assert< / span > (n == elec_num);
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< span style = "color: #228b22;" > double< / span > < span style = "color: #a0522d;" > k_ee< / span > = 0.;
< span style = "color: #228b22;" > double< / span > < span style = "color: #a0522d;" > k_en< / span > = 0.;
rc = qmckl_get_electron_rescale_factor_ee (context, & k_ee);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
< span style = "color: #0000ff;" > assert< / span > (k_ee == 1.0);
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rc = qmckl_get_electron_rescale_factor_en (context, & k_en);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
< span style = "color: #0000ff;" > assert< / span > (k_en == 1.0);
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rc = qmckl_set_electron_rescale_factor_en(context, rescale_factor_kappa_en);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
rc = qmckl_set_electron_rescale_factor_ee(context, rescale_factor_kappa_ee);
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< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
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rc = qmckl_get_electron_rescale_factor_ee (context, & k_ee);
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< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
< span style = "color: #0000ff;" > assert< / span > (k_ee == rescale_factor_kappa_ee);
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rc = qmckl_get_electron_rescale_factor_en (context, & k_en);
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< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
< span style = "color: #0000ff;" > assert< / span > (k_en == rescale_factor_kappa_en);
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< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > w< / span > ;
rc = qmckl_get_electron_walk_num (context, & w);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_NOT_PROVIDED);
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rc = qmckl_set_electron_walk_num (context, walk_num);
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< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
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rc = qmckl_get_electron_walk_num (context, & w);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
< span style = "color: #0000ff;" > assert< / span > (w == walk_num);
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< span style = "color: #0000ff;" > assert< / span > (< span style = "color: #228b22;" > qmckl_electron_provided< / span > (< span style = "color: #a0522d;" > context< / span > ));
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rc = qmckl_set_electron_coord (context, < span style = "color: #8b2252;" > 'N'< / span > , elec_coord);
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< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
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< span style = "color: #228b22;" > double< / span > < span style = "color: #a0522d;" > elec_coord2< / span > [walk_num*3*elec_num];
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rc = qmckl_get_electron_coord (context, < span style = "color: #8b2252;" > 'N'< / span > , elec_coord2);
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< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
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< span style = "color: #a020f0;" > for< / span > (< span style = "color: #228b22;" > int64_t< / span > < span style = "color: #a0522d;" > i< / span > =0 ; i< 3*elec_num ; ++i) {
assert( elec_coord[i] == elec_coord2[i] );
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}
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< / pre >
< / div >
< / div >
< / div >
< / div >
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< div id = "outline-container-orgcc40a1d" class = "outline-2" >
< h2 id = "orgcc40a1d" > < span class = "section-number-2" > 2< / span > Computation< / h2 >
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< div class = "outline-text-2" id = "text-2" >
< p >
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.
< / p >
< / div >
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< div id = "outline-container-orga183310" class = "outline-3" >
< h3 id = "orga183310" > < span class = "section-number-3" > 2.1< / span > Electron-electron distances< / h3 >
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< div class = "outline-text-3" id = "text-2-1" >
< / div >
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< div id = "outline-container-org8f8af3d" class = "outline-4" >
< h4 id = "org8f8af3d" > < span class = "section-number-4" > 2.1.1< / span > Get< / h4 >
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< div class = "outline-text-4" id = "text-2-1-1" >
< div class = "org-src-container" >
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< pre class = "src src-c" > < span style = "color: #228b22;" > qmckl_exit_code< / span > < span style = "color: #0000ff;" > qmckl_get_electron_ee_distance< / span > (< span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > , < span style = "color: #228b22;" > double< / span > * < span style = "color: #a020f0;" > const< / span > < span style = "color: #a0522d;" > distance< / span > );
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< / pre >
< / div >
< / div >
< / div >
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< div id = "outline-container-orgb21fc0d" class = "outline-4" >
< h4 id = "orgb21fc0d" > < span class = "section-number-4" > 2.1.2< / span > Compute< / h4 >
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< div class = "outline-text-4" id = "text-2-1-2" >
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< table id = "org9f8bb3f" border = "2" cellspacing = "0" cellpadding = "6" rules = "groups" frame = "hsides" >
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< colgroup >
< col class = "org-left" / >
< col class = "org-left" / >
< col class = "org-left" / >
< col class = "org-left" / >
< / colgroup >
< tbody >
< tr >
< td class = "org-left" > qmckl< sub > context< / sub > < / td >
< td class = "org-left" > context< / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Global state< / td >
< / tr >
< tr >
< td class = "org-left" > int64< sub > t< / sub > < / td >
< td class = "org-left" > elec< sub > num< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Number of electrons< / td >
< / tr >
< tr >
< td class = "org-left" > int64< sub > t< / sub > < / td >
< td class = "org-left" > walk< sub > num< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Number of walkers< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
< td class = "org-left" > coord[walk< sub > num< / sub > ][3][elec< sub > num< / sub > ]< / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Electron coordinates< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
< td class = "org-left" > ee< sub > distance< / sub > [walk< sub > num< / sub > ][elec< sub > num< / sub > ][elec< sub > num< / sub > ]< / td >
< td class = "org-left" > out< / td >
< td class = "org-left" > Electron-electron distances< / td >
< / tr >
< / tbody >
< / table >
< div class = "org-src-container" >
< pre class = "src src-f90" > < span style = "color: #228b22;" > integer < / span > < span style = "color: #a020f0;" > function< / span > < span style = "color: #a0522d;" > < / span > < span style = "color: #0000ff;" > qmckl_compute_ee_distance_f< / span > < span style = "color: #000000; background-color: #ffffff;" > (context, elec_num, walk_num, coord, ee_distance)< / span > < span style = "color: #a0522d;" > < / span > < span style = "color: #a020f0;" > & < / span >
< span style = "color: #a020f0;" > result< / span > (info)
< span style = "color: #a020f0;" > use< / span > < span style = "color: #0000ff;" > qmckl< / span >
< span style = "color: #a020f0;" > implicit< / span > < span style = "color: #228b22;" > none< / span >
< span style = "color: #228b22;" > integer< / span > (qmckl_context), < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > context< / span >
< span style = "color: #228b22;" > integer< / span > *8 , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > elec_num< / span >
< span style = "color: #228b22;" > integer< / span > *8 , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > walk_num< / span >
< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > coord(elec_num,3,walk_num)< / span >
< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (out) ::< span style = "color: #a0522d;" > ee_distance(elec_num,elec_num,walk_num)< / span >
< span style = "color: #228b22;" > integer< / span > *8 ::< span style = "color: #a0522d;" > k< / span >
info = QMCKL_SUCCESS
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< span style = "color: #a020f0;" > if< / span > (context == QMCKL_NULL_CONTEXT) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_CONTEXT
< span style = "color: #a020f0;" > return< / span >
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< span style = "color: #a020f0;" > endif< / span >
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< span style = "color: #a020f0;" > if< / span > (elec_num < = 0) < span style = "color: #a020f0;" > then< / span >
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info = QMCKL_INVALID_ARG_2
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< span style = "color: #a020f0;" > return< / span >
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< span style = "color: #a020f0;" > endif< / span >
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< span style = "color: #a020f0;" > if< / span > (walk_num < = 0) < span style = "color: #a020f0;" > then< / span >
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info = QMCKL_INVALID_ARG_3
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< span style = "color: #a020f0;" > return< / span >
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< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > do< / span > k=1,walk_num
info = qmckl_distance(context, < span style = "color: #8b2252;" > 'T'< / span > , < span style = "color: #8b2252;" > 'T'< / span > , elec_num, elec_num, < span style = "color: #a020f0;" > & < / span >
coord(1,1,k), elec_num, < span style = "color: #a020f0;" > & < / span >
coord(1,1,k), elec_num, < span style = "color: #a020f0;" > & < / span >
ee_distance(1,1,k), elec_num)
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< span style = "color: #a020f0;" > if< / span > (info /= QMCKL_SUCCESS) < span style = "color: #a020f0;" > then< / span >
< span style = "color: #a020f0;" > exit< / span >
< span style = "color: #a020f0;" > endif< / span >
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< span style = "color: #a020f0;" > end do< / span >
< span style = "color: #a020f0;" > end function< / span > < span style = "color: #0000ff;" > qmckl_compute_ee_distance_f< / span >
< / pre >
< / div >
< / div >
< / div >
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< div id = "outline-container-org62057a6" class = "outline-4" >
< h4 id = "org62057a6" > < span class = "section-number-4" > 2.1.3< / span > Test< / h4 >
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< div class = "outline-text-4" id = "text-2-1-3" >
< div class = "org-src-container" >
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< pre class = "src src-c" > < span style = "color: #0000ff;" > assert< / span > (< span style = "color: #228b22;" > qmckl_electron_provided< / span > (< span style = "color: #a0522d;" > context< / span > ));
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< span style = "color: #228b22;" > double< / span > < span style = "color: #a0522d;" > ee_distance< / span > [walk_num * elec_num * elec_num];
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rc = qmckl_get_electron_ee_distance(context, ee_distance);
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// < span style = "color: #b22222;" > (e1,e2,w)< / span >
// < span style = "color: #b22222;" > (0,0,0) == 0.< / span >
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< span style = "color: #0000ff;" > assert< / span > (< span style = "color: #228b22;" > ee_distance< / span > [0] == 0.);
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// < span style = "color: #b22222;" > (1,0,0) == (0,1,0)< / span >
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< span style = "color: #0000ff;" > assert< / span > (< span style = "color: #228b22;" > ee_distance< / span > [1] == ee_distance[elec_num]);
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// < span style = "color: #b22222;" > value of (1,0,0)< / span >
< span style = "color: #0000ff;" > assert< / span > (fabs(< span style = "color: #228b22;" > ee_distance< / span > [1]-7.152322512964209) < 1.e-12);
// < span style = "color: #b22222;" > (0,0,1) == 0.< / span >
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< span style = "color: #0000ff;" > assert< / span > (< span style = "color: #228b22;" > ee_distance< / span > [elec_num*elec_num] == 0.);
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// < span style = "color: #b22222;" > (1,0,1) == (0,1,1)< / span >
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< span style = "color: #0000ff;" > assert< / span > (< span style = "color: #228b22;" > ee_distance< / span > [elec_num*elec_num+1] == ee_distance[elec_num*elec_num+elec_num]);
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// < span style = "color: #b22222;" > value of (1,0,1)< / span >
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< span style = "color: #0000ff;" > assert< / span > (fabs(< span style = "color: #228b22;" > ee_distance< / span > [elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);
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< / pre >
< / div >
< / div >
< / div >
< / div >
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< div id = "outline-container-org88da348" class = "outline-3" >
< h3 id = "org88da348" > < span class = "section-number-3" > 2.2< / span > Electron-electron rescaled distances< / h3 >
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< div class = "outline-text-3" id = "text-2-2" >
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< p >
< code > ee_distance_rescaled< / code > stores the matrix of the rescaled distances between all
pairs of electrons:
< / p >
< p >
\[
C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
\]
< / p >
< p >
where \(C_{ij}\) is the matrix of electron-electron distances.
< / p >
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< / div >
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< div id = "outline-container-org0eccc95" class = "outline-4" >
< h4 id = "org0eccc95" > < span class = "section-number-4" > 2.2.1< / span > Get< / h4 >
2021-05-18 12:33:38 +02:00
< div class = "outline-text-4" id = "text-2-2-1" >
< div class = "org-src-container" >
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< pre class = "src src-c" > < span style = "color: #228b22;" > qmckl_exit_code< / span > < span style = "color: #0000ff;" > qmckl_get_electron_ee_distance_rescaled< / span > (< span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > , < span style = "color: #228b22;" > double< / span > * < span style = "color: #a020f0;" > const< / span > < span style = "color: #a0522d;" > distance_rescaled< / span > );
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< / pre >
< / div >
< / div >
< / div >
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< div id = "outline-container-org269bfde" class = "outline-4" >
< h4 id = "org269bfde" > < span class = "section-number-4" > 2.2.2< / span > Compute< / h4 >
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< div class = "outline-text-4" id = "text-2-2-2" >
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< table id = "org6693142" border = "2" cellspacing = "0" cellpadding = "6" rules = "groups" frame = "hsides" >
2021-05-26 11:42:24 +02:00
< colgroup >
< col class = "org-left" / >
< col class = "org-left" / >
< col class = "org-left" / >
< col class = "org-left" / >
< / colgroup >
< tbody >
< tr >
< td class = "org-left" > qmckl< sub > context< / sub > < / td >
< td class = "org-left" > context< / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Global state< / td >
< / tr >
< tr >
< td class = "org-left" > int64< sub > t< / sub > < / td >
< td class = "org-left" > elec< sub > num< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Number of electrons< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
< td class = "org-left" > rescale< sub > factor< / sub > < sub > kappa< / sub > < sub > ee< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Factor to rescale ee distances< / td >
< / tr >
< tr >
< td class = "org-left" > int64< sub > t< / sub > < / td >
< td class = "org-left" > walk< sub > num< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Number of walkers< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
< td class = "org-left" > coord[walk< sub > num< / sub > ][3][elec< sub > num< / sub > ]< / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Electron coordinates< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
< td class = "org-left" > ee< sub > distance< / sub > [walk< sub > num< / sub > ][elec< sub > num< / sub > ][elec< sub > num< / sub > ]< / td >
< td class = "org-left" > out< / td >
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< td class = "org-left" > Electron-electron rescaled distances< / td >
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< / tr >
< / tbody >
< / table >
< div class = "org-src-container" >
< pre class = "src src-f90" > < span style = "color: #228b22;" > integer< / span > < span style = "color: #a0522d;" > function qmckl_compute_ee_distance_rescaled_f(context, elec_num, rescale_factor_kappa_ee, walk_num, < / span > < span style = "color: #a020f0;" > & < / span >
coord, ee_distance_rescaled) < span style = "color: #a020f0;" > & < / span >
< span style = "color: #a020f0;" > result< / span > (info)
< span style = "color: #a020f0;" > use< / span > < span style = "color: #0000ff;" > qmckl< / span >
< span style = "color: #a020f0;" > implicit< / span > < span style = "color: #228b22;" > none< / span >
< span style = "color: #228b22;" > integer< / span > (qmckl_context), < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > context< / span >
< span style = "color: #228b22;" > integer< / span > *8 , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > elec_num< / span >
< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > rescale_factor_kappa_ee< / span >
< span style = "color: #228b22;" > integer< / span > *8 , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > walk_num< / span >
< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > coord(elec_num,3,walk_num)< / span >
< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (out) ::< span style = "color: #a0522d;" > ee_distance_rescaled(elec_num,elec_num,walk_num)< / span >
< span style = "color: #228b22;" > integer< / span > *8 ::< span style = "color: #a0522d;" > k< / span >
info = QMCKL_SUCCESS
< span style = "color: #a020f0;" > if< / span > (context == QMCKL_NULL_CONTEXT) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_CONTEXT
< span style = "color: #a020f0;" > return< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > if< / span > (elec_num < = 0) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_ARG_2
< span style = "color: #a020f0;" > return< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > if< / span > (walk_num < = 0) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_ARG_3
< span style = "color: #a020f0;" > return< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > do< / span > k=1,walk_num
info = qmckl_distance_rescaled(context, < span style = "color: #8b2252;" > 'T'< / span > , < span style = "color: #8b2252;" > 'T'< / span > , elec_num, elec_num, < span style = "color: #a020f0;" > & < / span >
coord(1,1,k), elec_num, < span style = "color: #a020f0;" > & < / span >
coord(1,1,k), elec_num, < span style = "color: #a020f0;" > & < / span >
ee_distance_rescaled(1,1,k), elec_num, rescale_factor_kappa_ee)
< span style = "color: #a020f0;" > if< / span > (info /= QMCKL_SUCCESS) < span style = "color: #a020f0;" > then< / span >
< span style = "color: #a020f0;" > exit< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > end do< / span >
< span style = "color: #a020f0;" > end function< / span > < span style = "color: #0000ff;" > qmckl_compute_ee_distance_rescaled_f< / span >
< / pre >
< / div >
< / div >
< / div >
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< div id = "outline-container-org004e9ae" class = "outline-4" >
< h4 id = "org004e9ae" > < span class = "section-number-4" > 2.2.3< / span > Test< / h4 >
2021-05-26 11:42:24 +02:00
< div class = "outline-text-4" id = "text-2-2-3" >
< div class = "org-src-container" >
< pre class = "src src-c" > < span style = "color: #0000ff;" > assert< / span > (< span style = "color: #228b22;" > qmckl_electron_provided< / span > (< span style = "color: #a0522d;" > context< / span > ));
< span style = "color: #228b22;" > double< / span > < span style = "color: #a0522d;" > ee_distance_rescaled< / span > [walk_num * elec_num * elec_num];
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rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance_rescaled);
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// < span style = "color: #b22222;" > (e1,e2,w)< / span >
// < span style = "color: #b22222;" > (0,0,0) == 0.< / span >
< span style = "color: #0000ff;" > assert< / span > (< span style = "color: #228b22;" > ee_distance_rescaled< / span > [0] == 0.);
// < span style = "color: #b22222;" > (1,0,0) == (0,1,0)< / span >
< span style = "color: #0000ff;" > assert< / span > (< span style = "color: #228b22;" > ee_distance_rescaled< / span > [1] == ee_distance_rescaled[elec_num]);
// < span style = "color: #b22222;" > value of (1,0,0)< / span >
< span style = "color: #0000ff;" > assert< / span > (fabs(< span style = "color: #228b22;" > ee_distance_rescaled< / span > [1]-0.9992169566605263) < 1.e-12);
// < span style = "color: #b22222;" > (0,0,1) == 0.< / span >
< span style = "color: #0000ff;" > assert< / span > (< span style = "color: #228b22;" > ee_distance_rescaled< / span > [elec_num*elec_num] == 0.);
// < span style = "color: #b22222;" > (1,0,1) == (0,1,1)< / span >
< span style = "color: #0000ff;" > assert< / span > (< span style = "color: #228b22;" > ee_distance_rescaled< / span > [elec_num*elec_num+1] == ee_distance_rescaled[elec_num*elec_num+elec_num]);
// < span style = "color: #b22222;" > value of (1,0,1)< / span >
< span style = "color: #0000ff;" > assert< / span > (fabs(< span style = "color: #228b22;" > ee_distance_rescaled< / span > [elec_num*elec_num+1]-0.9985724058042633) < 1.e-12);
< / pre >
< / div >
< / div >
< / div >
< / div >
2021-10-14 21:42:39 +02:00
< div id = "outline-container-orge211d67" class = "outline-3" >
< h3 id = "orge211d67" > < span class = "section-number-3" > 2.3< / span > Electron-electron rescaled distance gradients and laplacian with respect to electron coords< / h3 >
2021-06-23 09:11:42 +02:00
< div class = "outline-text-3" id = "text-2-3" >
< p >
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 < code > ee_distance_rescaled_deriv_e< / code > tensor. The
The first three elements of this three index tensor < code > [4][num][num]< / code > gives the
derivatives in the x, y, and z directions \(dx, dy, dz\) and the last index
gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
< / p >
< / div >
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< div id = "outline-container-orgcb19bb6" class = "outline-4" >
< h4 id = "orgcb19bb6" > < span class = "section-number-4" > 2.3.1< / span > Get< / h4 >
2021-06-23 09:11:42 +02:00
< div class = "outline-text-4" id = "text-2-3-1" >
< div class = "org-src-container" >
< pre class = "src src-c" > < span style = "color: #228b22;" > qmckl_exit_code< / span > < span style = "color: #0000ff;" > qmckl_get_electron_ee_distance_rescaled_deriv_e< / span > (< span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > , < span style = "color: #228b22;" > double< / span > * < span style = "color: #a020f0;" > const< / span > < span style = "color: #a0522d;" > distance_rescaled_deriv_e< / span > );
< / pre >
< / div >
< / div >
< / div >
2021-10-14 21:42:39 +02:00
< div id = "outline-container-orgde5ae0b" class = "outline-4" >
< h4 id = "orgde5ae0b" > < span class = "section-number-4" > 2.3.2< / span > Compute< / h4 >
2021-06-23 09:11:42 +02:00
< div class = "outline-text-4" id = "text-2-3-2" >
2021-10-14 21:42:39 +02:00
< table id = "org5d8fbd9" border = "2" cellspacing = "0" cellpadding = "6" rules = "groups" frame = "hsides" >
2021-06-23 09:11:42 +02:00
< colgroup >
< col class = "org-left" / >
< col class = "org-left" / >
< col class = "org-left" / >
< col class = "org-left" / >
< / colgroup >
< tbody >
< tr >
< td class = "org-left" > qmckl< sub > context< / sub > < / td >
< td class = "org-left" > context< / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Global state< / td >
< / tr >
< tr >
< td class = "org-left" > int64< sub > t< / sub > < / td >
< td class = "org-left" > elec< sub > num< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Number of electrons< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
< td class = "org-left" > rescale< sub > factor< / sub > < sub > kappa< / sub > < sub > ee< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Factor to rescale ee distances< / td >
< / tr >
< tr >
< td class = "org-left" > int64< sub > t< / sub > < / td >
< td class = "org-left" > walk< sub > num< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Number of walkers< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
< td class = "org-left" > coord[walk< sub > num< / sub > ][3][elec< sub > num< / sub > ]< / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Electron coordinates< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
< td class = "org-left" > ee< sub > distance< / sub > < sub > deriv< / sub > < sub > e< / sub > [walk< sub > num< / sub > ][4][elec< sub > num< / sub > ][elec< sub > num< / sub > ]< / td >
< td class = "org-left" > out< / td >
< td class = "org-left" > Electron-electron rescaled distance derivatives< / td >
< / tr >
< / tbody >
< / table >
< div class = "org-src-container" >
< pre class = "src src-f90" > < span style = "color: #228b22;" > integer< / span > < span style = "color: #a0522d;" > function qmckl_compute_ee_distance_rescaled_deriv_e_f(context, elec_num, rescale_factor_kappa_ee, walk_num, < / span > < span style = "color: #a020f0;" > & < / span >
coord, ee_distance_rescaled_deriv_e) < span style = "color: #a020f0;" > & < / span >
< span style = "color: #a020f0;" > result< / span > (info)
< span style = "color: #a020f0;" > use< / span > < span style = "color: #0000ff;" > qmckl< / span >
< span style = "color: #a020f0;" > implicit< / span > < span style = "color: #228b22;" > none< / span >
< span style = "color: #228b22;" > integer< / span > (qmckl_context), < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > context< / span >
< span style = "color: #228b22;" > integer< / span > *8 , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > elec_num< / span >
< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > rescale_factor_kappa_ee< / span >
< span style = "color: #228b22;" > integer< / span > *8 , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > walk_num< / span >
< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > coord(elec_num,3,walk_num)< / span >
< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (out) ::< span style = "color: #a0522d;" > ee_distance_rescaled_deriv_e(4,elec_num,elec_num,walk_num)< / span >
< span style = "color: #228b22;" > integer< / span > *8 ::< span style = "color: #a0522d;" > k< / span >
info = QMCKL_SUCCESS
< span style = "color: #a020f0;" > if< / span > (context == QMCKL_NULL_CONTEXT) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_CONTEXT
< span style = "color: #a020f0;" > return< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > if< / span > (elec_num < = 0) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_ARG_2
< span style = "color: #a020f0;" > return< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > if< / span > (walk_num < = 0) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_ARG_3
< span style = "color: #a020f0;" > return< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > do< / span > k=1,walk_num
info = qmckl_distance_rescaled_deriv_e(context, < span style = "color: #8b2252;" > 'T'< / span > , < span style = "color: #8b2252;" > 'T'< / span > , elec_num, elec_num, < span style = "color: #a020f0;" > & < / span >
coord(1,1,k), elec_num, < span style = "color: #a020f0;" > & < / span >
coord(1,1,k), elec_num, < span style = "color: #a020f0;" > & < / span >
ee_distance_rescaled_deriv_e(1,1,1,k), elec_num, rescale_factor_kappa_ee)
< span style = "color: #a020f0;" > if< / span > (info /= QMCKL_SUCCESS) < span style = "color: #a020f0;" > then< / span >
< span style = "color: #a020f0;" > exit< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > end do< / span >
< span style = "color: #a020f0;" > end function< / span > < span style = "color: #0000ff;" > qmckl_compute_ee_distance_rescaled_deriv_e_f< / span >
< / pre >
< / div >
< / div >
< / div >
2021-10-14 21:42:39 +02:00
< div id = "outline-container-org619e27e" class = "outline-4" >
< h4 id = "org619e27e" > < span class = "section-number-4" > 2.3.3< / span > Test< / h4 >
2021-06-23 09:11:42 +02:00
< div class = "outline-text-4" id = "text-2-3-3" >
< div class = "org-src-container" >
< pre class = "src src-c" > < span style = "color: #0000ff;" > assert< / span > (< span style = "color: #228b22;" > qmckl_electron_provided< / span > (< span style = "color: #a0522d;" > context< / span > ));
< span style = "color: #228b22;" > double< / span > < span style = "color: #a0522d;" > ee_distance_rescaled_deriv_e< / span > [4 * walk_num * elec_num * elec_num];
rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescaled_deriv_e);
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// < span style = "color: #b22222;" > TODO: Get exact values< / span >
//// < span style = "color: #b22222;" > (e1,e2,w)< / span >
//// < span style = "color: #b22222;" > (0,0,0) == 0.< / span >
//< span style = "color: #b22222;" > assert(ee_distance[0] == 0.);< / span >
//
//// < span style = "color: #b22222;" > (1,0,0) == (0,1,0)< / span >
//< span style = "color: #b22222;" > assert(ee_distance[1] == ee_distance[elec_num]);< / span >
//
//// < span style = "color: #b22222;" > value of (1,0,0)< / span >
//< span style = "color: #b22222;" > assert(fabs(ee_distance[1]-7.152322512964209) < 1.e-12);< / span >
//
//// < span style = "color: #b22222;" > (0,0,1) == 0.< / span >
//< span style = "color: #b22222;" > assert(ee_distance[elec_num*elec_num] == 0.);< / span >
//
//// < span style = "color: #b22222;" > (1,0,1) == (0,1,1)< / span >
//< span style = "color: #b22222;" > assert(ee_distance[elec_num*elec_num+1] == ee_distance[elec_num*elec_num+elec_num]);< / span >
//
//// < span style = "color: #b22222;" > value of (1,0,1)< / span >
//< span style = "color: #b22222;" > assert(fabs(ee_distance[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);< / span >
< / pre >
< / div >
< / div >
< / div >
< / div >
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< div id = "outline-container-orgf4f2052" class = "outline-3" >
< h3 id = "orgf4f2052" > < span class = "section-number-3" > 2.4< / span > Electron-nucleus distances< / h3 >
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< div class = "outline-text-3" id = "text-2-4" >
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< / div >
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< div id = "outline-container-org3e75e60" class = "outline-4" >
< h4 id = "org3e75e60" > < span class = "section-number-4" > 2.4.1< / span > Get< / h4 >
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< div class = "outline-text-4" id = "text-2-4-1" >
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< div class = "org-src-container" >
< pre class = "src src-c" > < span style = "color: #228b22;" > qmckl_exit_code< / span > < span style = "color: #0000ff;" > qmckl_get_electron_en_distance< / span > (< span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > , < span style = "color: #228b22;" > double< / span > * < span style = "color: #a0522d;" > distance< / span > );
< / pre >
< / div >
< / div >
< / div >
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< div id = "outline-container-orga2fd206" class = "outline-4" >
< h4 id = "orga2fd206" > < span class = "section-number-4" > 2.4.2< / span > Compute< / h4 >
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< div class = "outline-text-4" id = "text-2-4-2" >
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< table id = "org74d021a" border = "2" cellspacing = "0" cellpadding = "6" rules = "groups" frame = "hsides" >
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< colgroup >
< col class = "org-left" / >
< col class = "org-left" / >
< col class = "org-left" / >
< col class = "org-left" / >
< / colgroup >
< tbody >
< tr >
< td class = "org-left" > qmckl< sub > context< / sub > < / td >
< td class = "org-left" > context< / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Global state< / td >
< / tr >
< tr >
< td class = "org-left" > int64< sub > t< / sub > < / td >
< td class = "org-left" > elec< sub > num< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Number of electrons< / td >
< / tr >
< tr >
< td class = "org-left" > int64< sub > t< / sub > < / td >
< td class = "org-left" > nucl< sub > num< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Number of nuclei< / td >
< / tr >
< tr >
< td class = "org-left" > int64< sub > t< / sub > < / td >
< td class = "org-left" > walk< sub > num< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Number of walkers< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
< td class = "org-left" > elec< sub > coord< / sub > [walk< sub > num< / sub > ][3][elec< sub > num< / sub > ]< / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Electron coordinates< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
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< td class = "org-left" > nucl< sub > coord< / sub > [3][elec< sub > num< / sub > ]< / td >
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< td class = "org-left" > in< / td >
< td class = "org-left" > Nuclear coordinates< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
< td class = "org-left" > en< sub > distance< / sub > [walk< sub > num< / sub > ][nucl< sub > num< / sub > ][elec< sub > num< / sub > ]< / td >
< td class = "org-left" > out< / td >
< td class = "org-left" > Electron-nucleus distances< / td >
< / tr >
< / tbody >
< / table >
< div class = "org-src-container" >
< pre class = "src src-f90" > < span style = "color: #228b22;" > integer < / span > < span style = "color: #a020f0;" > function< / span > < span style = "color: #a0522d;" > < / span > < span style = "color: #0000ff;" > qmckl_compute_en_distance_f< / span > < span style = "color: #000000; background-color: #ffffff;" > (context, elec_num, nucl_num, walk_num, elec_coord, nucl_coord, en_distance)< / span > < span style = "color: #a0522d;" > < / span > < span style = "color: #a020f0;" > & < / span >
< span style = "color: #a020f0;" > result< / span > (info)
< span style = "color: #a020f0;" > use< / span > < span style = "color: #0000ff;" > qmckl< / span >
< span style = "color: #a020f0;" > implicit< / span > < span style = "color: #228b22;" > none< / span >
< span style = "color: #228b22;" > integer< / span > (qmckl_context), < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > context< / span >
< span style = "color: #228b22;" > integer< / span > *8 , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > elec_num< / span >
< span style = "color: #228b22;" > integer< / span > *8 , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > nucl_num< / span >
< span style = "color: #228b22;" > integer< / span > *8 , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > walk_num< / span >
< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > elec_coord(elec_num,3,walk_num)< / span >
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< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > nucl_coord(nucl_num,3)< / span >
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< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (out) ::< span style = "color: #a0522d;" > en_distance(elec_num,nucl_num,walk_num)< / span >
< span style = "color: #228b22;" > integer< / span > *8 ::< span style = "color: #a0522d;" > k< / span >
info = QMCKL_SUCCESS
< span style = "color: #a020f0;" > if< / span > (context == QMCKL_NULL_CONTEXT) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_CONTEXT
< span style = "color: #a020f0;" > return< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > if< / span > (elec_num < = 0) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_ARG_2
< span style = "color: #a020f0;" > return< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > if< / span > (nucl_num < = 0) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_ARG_3
< span style = "color: #a020f0;" > return< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > if< / span > (walk_num < = 0) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_ARG_4
< span style = "color: #a020f0;" > return< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > do< / span > k=1,walk_num
info = qmckl_distance(context, < span style = "color: #8b2252;" > 'T'< / span > , < span style = "color: #8b2252;" > 'T'< / span > , elec_num, nucl_num, < span style = "color: #a020f0;" > & < / span >
elec_coord(1,1,k), elec_num, < span style = "color: #a020f0;" > & < / span >
nucl_coord, nucl_num, < span style = "color: #a020f0;" > & < / span >
en_distance(1,1,k), elec_num)
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< span style = "color: #a020f0;" > if< / span > (info /= QMCKL_SUCCESS) < span style = "color: #a020f0;" > then< / span >
< span style = "color: #a020f0;" > exit< / span >
< span style = "color: #a020f0;" > endif< / span >
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< span style = "color: #a020f0;" > end do< / span >
< span style = "color: #a020f0;" > end function< / span > < span style = "color: #0000ff;" > qmckl_compute_en_distance_f< / span >
< / pre >
< / div >
< / div >
< / div >
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< div id = "outline-container-org8730901" class = "outline-4" >
< h4 id = "org8730901" > < span class = "section-number-4" > 2.4.3< / span > Test< / h4 >
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< div class = "outline-text-4" id = "text-2-4-3" >
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< div class = "org-src-container" >
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< pre class = "src src-c" >
assert(!qmckl_nucleus_provided(context));
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< span style = "color: #0000ff;" > assert< / span > (< span style = "color: #228b22;" > qmckl_electron_provided< / span > (< span style = "color: #a0522d;" > context< / span > ));
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rc = qmckl_set_nucleus_num (context, nucl_num);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_charge (context, charge);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
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rc = qmckl_set_nucleus_coord (context, < span style = "color: #8b2252;" > 'T'< / span > , nucl_coord);
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< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
< span style = "color: #0000ff;" > assert< / span > (< span style = "color: #228b22;" > qmckl_nucleus_provided< / span > (< span style = "color: #a0522d;" > context< / span > ));
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< span style = "color: #228b22;" > double< / span > < span style = "color: #a0522d;" > en_distance< / span > [walk_num][nucl_num][elec_num];
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rc = qmckl_get_electron_en_distance(context, & (en_distance[0][0][0]));
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
// < span style = "color: #b22222;" > (e,n,w) in Fortran notation< / span >
// < span style = "color: #b22222;" > (1,1,1)< / span >
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< span style = "color: #0000ff;" > assert< / span > (fabs(< span style = "color: #228b22;" > en_distance< / span > [0][0][0] - 7.546738741619978) < 1.e-12);
// < span style = "color: #b22222;" > (1,2,1)< / span >
< span style = "color: #0000ff;" > assert< / span > (fabs(< span style = "color: #228b22;" > en_distance< / span > [0][1][0] - 8.77102435246984) < 1.e-12);
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// < span style = "color: #b22222;" > (2,1,1)< / span >
< span style = "color: #0000ff;" > assert< / span > (fabs(< span style = "color: #228b22;" > en_distance< / span > [0][0][1] - 3.698922010513608) < 1.e-12);
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// < span style = "color: #b22222;" > (1,1,2)< / span >
< span style = "color: #0000ff;" > assert< / span > (fabs(< span style = "color: #228b22;" > en_distance< / span > [1][0][0] - 5.824059436060509) < 1.e-12);
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// < span style = "color: #b22222;" > (1,2,2)< / span >
< span style = "color: #0000ff;" > assert< / span > (fabs(< span style = "color: #228b22;" > en_distance< / span > [1][1][0] - 7.080482110317645) < 1.e-12);
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// < span style = "color: #b22222;" > (2,1,2)< / span >
< span style = "color: #0000ff;" > assert< / span > (fabs(< span style = "color: #228b22;" > en_distance< / span > [1][0][1] - 3.1804527583077356) < 1.e-12);
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< / pre >
< / div >
< / div >
< / div >
< / div >
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< div id = "outline-container-orgba6b66a" class = "outline-3" >
< h3 id = "orgba6b66a" > < span class = "section-number-3" > 2.5< / span > Electron-nucleus rescaled distances< / h3 >
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< div class = "outline-text-3" id = "text-2-5" >
< p >
< code > en_distance_rescaled< / code > stores the matrix of the rescaled distances between
electrons and nucleii.
< / p >
< p >
\[
C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa
\]
< / p >
< p >
where \(C_{ij}\) is the matrix of electron-nucleus distances.
< / p >
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< / div >
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< div id = "outline-container-org6635f71" class = "outline-4" >
< h4 id = "org6635f71" > < span class = "section-number-4" > 2.5.1< / span > Get< / h4 >
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< div class = "outline-text-4" id = "text-2-5-1" >
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< div class = "org-src-container" >
< pre class = "src src-c" > < span style = "color: #228b22;" > qmckl_exit_code< / span > < span style = "color: #0000ff;" > qmckl_get_electron_en_distance_rescaled< / span > (< span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > , < span style = "color: #228b22;" > double< / span > * < span style = "color: #a0522d;" > distance_rescaled< / span > );
< / pre >
< / div >
< / div >
< / div >
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< div id = "outline-container-org0811ad0" class = "outline-4" >
< h4 id = "org0811ad0" > < span class = "section-number-4" > 2.5.2< / span > Compute< / h4 >
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< div class = "outline-text-4" id = "text-2-5-2" >
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< table id = "org53c9318" border = "2" cellspacing = "0" cellpadding = "6" rules = "groups" frame = "hsides" >
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< colgroup >
< col class = "org-left" / >
< col class = "org-left" / >
< col class = "org-left" / >
< col class = "org-left" / >
< / colgroup >
< tbody >
< tr >
< td class = "org-left" > qmckl< sub > context< / sub > < / td >
< td class = "org-left" > context< / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Global state< / td >
< / tr >
< tr >
< td class = "org-left" > int64< sub > t< / sub > < / td >
< td class = "org-left" > elec< sub > num< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Number of electrons< / td >
< / tr >
< tr >
< td class = "org-left" > int64< sub > t< / sub > < / td >
< td class = "org-left" > nucl< sub > num< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Number of nuclei< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
< td class = "org-left" > rescale< sub > factor< / sub > < sub > kappa< / sub > < sub > en< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > The factor for rescaled distances< / td >
< / tr >
< tr >
< td class = "org-left" > int64< sub > t< / sub > < / td >
< td class = "org-left" > walk< sub > num< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Number of walkers< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
< td class = "org-left" > elec< sub > coord< / sub > [walk< sub > num< / sub > ][3][elec< sub > num< / sub > ]< / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Electron coordinates< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
< td class = "org-left" > nucl< sub > coord< / sub > [3][elec< sub > num< / sub > ]< / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Nuclear coordinates< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
< td class = "org-left" > en< sub > distance< / sub > < sub > rescaled< / sub > < sub > date< / sub > [walk< sub > num< / sub > ][nucl< sub > num< / sub > ][elec< sub > num< / sub > ]< / td >
< td class = "org-left" > out< / td >
< td class = "org-left" > Electron-nucleus distances< / td >
< / tr >
< / tbody >
< / table >
< div class = "org-src-container" >
< pre class = "src src-f90" > < span style = "color: #228b22;" > integer< / span > < span style = "color: #a0522d;" > function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_num, rescale_factor_kappa_en, walk_num, elec_coord, < / span > < span style = "color: #a020f0;" > & < / span >
nucl_coord, en_distance_rescaled) < span style = "color: #a020f0;" > & < / span >
< span style = "color: #a020f0;" > result< / span > (info)
< span style = "color: #a020f0;" > use< / span > < span style = "color: #0000ff;" > qmckl< / span >
< span style = "color: #a020f0;" > implicit< / span > < span style = "color: #228b22;" > none< / span >
< span style = "color: #228b22;" > integer< / span > (qmckl_context), < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > context< / span >
< span style = "color: #228b22;" > integer< / span > *8 , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > elec_num< / span >
< span style = "color: #228b22;" > integer< / span > *8 , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > nucl_num< / span >
< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > rescale_factor_kappa_en< / span >
< span style = "color: #228b22;" > integer< / span > *8 , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > walk_num< / span >
< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > elec_coord(elec_num,3,walk_num)< / span >
< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > nucl_coord(nucl_num,3)< / span >
< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (out) ::< span style = "color: #a0522d;" > en_distance_rescaled(elec_num,nucl_num,walk_num)< / span >
< span style = "color: #228b22;" > integer< / span > *8 ::< span style = "color: #a0522d;" > k< / span >
info = QMCKL_SUCCESS
< span style = "color: #a020f0;" > if< / span > (context == QMCKL_NULL_CONTEXT) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_CONTEXT
< span style = "color: #a020f0;" > return< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > if< / span > (elec_num < = 0) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_ARG_2
< span style = "color: #a020f0;" > return< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > if< / span > (nucl_num < = 0) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_ARG_3
< span style = "color: #a020f0;" > return< / span >
< span style = "color: #a020f0;" > endif< / span >
! < span style = "color: #b22222;" > TODO: comparison with 0< / span >
!< span style = "color: #b22222;" > if (rescale_factor_kappa_en < = 0) then< / span >
! < span style = "color: #b22222;" > info = QMCKL_INVALID_ARG_4< / span >
! < span style = "color: #b22222;" > return< / span >
!< span style = "color: #b22222;" > endif< / span >
< span style = "color: #a020f0;" > if< / span > (walk_num < = 0) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_ARG_5
< span style = "color: #a020f0;" > return< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > do< / span > k=1,walk_num
info = qmckl_distance_rescaled(context, < span style = "color: #8b2252;" > 'T'< / span > , < span style = "color: #8b2252;" > 'T'< / span > , elec_num, nucl_num, < span style = "color: #a020f0;" > & < / span >
elec_coord(1,1,k), elec_num, < span style = "color: #a020f0;" > & < / span >
nucl_coord, nucl_num, < span style = "color: #a020f0;" > & < / span >
en_distance_rescaled(1,1,k), elec_num, rescale_factor_kappa_en)
< span style = "color: #a020f0;" > if< / span > (info /= QMCKL_SUCCESS) < span style = "color: #a020f0;" > then< / span >
< span style = "color: #a020f0;" > exit< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > end do< / span >
< span style = "color: #a020f0;" > end function< / span > < span style = "color: #0000ff;" > qmckl_compute_en_distance_rescaled_f< / span >
< / pre >
< / div >
< / div >
< / div >
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< div id = "outline-container-org302a650" class = "outline-4" >
< h4 id = "org302a650" > < span class = "section-number-4" > 2.5.3< / span > Test< / h4 >
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< div class = "outline-text-4" id = "text-2-5-3" >
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< div class = "org-src-container" >
< pre class = "src src-c" >
< span style = "color: #0000ff;" > assert< / span > (< span style = "color: #228b22;" > qmckl_electron_provided< / span > (< span style = "color: #a0522d;" > context< / span > ));
rc = qmckl_set_nucleus_num (context, nucl_num);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_charge (context, charge);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_coord (context, < span style = "color: #8b2252;" > 'T'< / span > , nucl_coord);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
< span style = "color: #0000ff;" > assert< / span > (< span style = "color: #228b22;" > qmckl_nucleus_provided< / span > (< span style = "color: #a0522d;" > context< / span > ));
< span style = "color: #228b22;" > double< / span > < span style = "color: #a0522d;" > en_distance_rescaled< / span > [walk_num][nucl_num][elec_num];
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rc = qmckl_get_electron_en_distance_rescaled(context, & (en_distance_rescaled[0][0][0]));
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< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
// < span style = "color: #b22222;" > (e,n,w) in Fortran notation< / span >
// < span style = "color: #b22222;" > (1,1,1)< / span >
< span style = "color: #0000ff;" > assert< / span > (fabs(< span style = "color: #228b22;" > en_distance_rescaled< / span > [0][0][0] - 0.9994721712909764) < 1.e-12);
// < span style = "color: #b22222;" > (1,2,1)< / span >
< span style = "color: #0000ff;" > assert< / span > (fabs(< span style = "color: #228b22;" > en_distance_rescaled< / span > [0][1][0] - 0.9998448354439821) < 1.e-12);
// < span style = "color: #b22222;" > (2,1,1)< / span >
< span style = "color: #0000ff;" > assert< / span > (fabs(< span style = "color: #228b22;" > en_distance_rescaled< / span > [0][0][1] - 0.9752498074577688) < 1.e-12);
// < span style = "color: #b22222;" > (1,1,2)< / span >
< span style = "color: #0000ff;" > assert< / span > (fabs(< span style = "color: #228b22;" > en_distance_rescaled< / span > [1][0][0] - 0.9970444172399963) < 1.e-12);
// < span style = "color: #b22222;" > (1,2,2)< / span >
< span style = "color: #0000ff;" > assert< / span > (fabs(< span style = "color: #228b22;" > en_distance_rescaled< / span > [1][1][0] - 0.9991586325813303) < 1.e-12);
// < span style = "color: #b22222;" > (2,1,2)< / span >
< span style = "color: #0000ff;" > assert< / span > (fabs(< span style = "color: #228b22;" > en_distance_rescaled< / span > [1][0][1] - 0.9584331688679852) < 1.e-12);
< / pre >
< / div >
< / div >
< / div >
< / div >
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< div id = "outline-container-orgdbef4b3" class = "outline-3" >
< h3 id = "orgdbef4b3" > < span class = "section-number-3" > 2.6< / span > Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords< / h3 >
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< div class = "outline-text-3" id = "text-2-6" >
< p >
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 < code > en_distance_rescaled_deriv_e< / code > tensor. The
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The first three elements of this three index tensor < code > [4][nucl_num][elec_num]< / code > gives the
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derivatives in the x, y, and z directions \(dx, dy, dz\) and the last index
gives the Laplacian \(\partial x^2 + \partial y^2 + \partial z^2\).
< / p >
< / div >
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< div id = "outline-container-org072217a" class = "outline-4" >
< h4 id = "org072217a" > < span class = "section-number-4" > 2.6.1< / span > Get< / h4 >
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< div class = "outline-text-4" id = "text-2-6-1" >
< div class = "org-src-container" >
< pre class = "src src-c" > < span style = "color: #228b22;" > qmckl_exit_code< / span > < span style = "color: #0000ff;" > qmckl_get_electron_en_distance_rescaled_deriv_e< / span > (< span style = "color: #228b22;" > qmckl_context< / span > < span style = "color: #a0522d;" > context< / span > , < span style = "color: #228b22;" > double< / span > * < span style = "color: #a0522d;" > distance_rescaled_deriv_e< / span > );
< / pre >
< / div >
< / div >
< / div >
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< div id = "outline-container-orgd1adad4" class = "outline-4" >
< h4 id = "orgd1adad4" > < span class = "section-number-4" > 2.6.2< / span > Compute< / h4 >
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< div class = "outline-text-4" id = "text-2-6-2" >
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< table id = "org3104b54" border = "2" cellspacing = "0" cellpadding = "6" rules = "groups" frame = "hsides" >
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< colgroup >
< col class = "org-left" / >
< col class = "org-left" / >
< col class = "org-left" / >
< col class = "org-left" / >
< / colgroup >
< tbody >
< tr >
< td class = "org-left" > qmckl< sub > context< / sub > < / td >
< td class = "org-left" > context< / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Global state< / td >
< / tr >
< tr >
< td class = "org-left" > int64< sub > t< / sub > < / td >
< td class = "org-left" > elec< sub > num< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Number of electrons< / td >
< / tr >
< tr >
< td class = "org-left" > int64< sub > t< / sub > < / td >
< td class = "org-left" > nucl< sub > num< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Number of nuclei< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
< td class = "org-left" > rescale< sub > factor< / sub > < sub > kappa< / sub > < sub > en< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > The factor for rescaled distances< / td >
< / tr >
< tr >
< td class = "org-left" > int64< sub > t< / sub > < / td >
< td class = "org-left" > walk< sub > num< / sub > < / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Number of walkers< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
< td class = "org-left" > elec< sub > coord< / sub > [walk< sub > num< / sub > ][3][elec< sub > num< / sub > ]< / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Electron coordinates< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
< td class = "org-left" > nucl< sub > coord< / sub > [3][elec< sub > num< / sub > ]< / td >
< td class = "org-left" > in< / td >
< td class = "org-left" > Nuclear coordinates< / td >
< / tr >
< tr >
< td class = "org-left" > double< / td >
< td class = "org-left" > en< sub > distance< / sub > < sub > rescaled< / sub > < sub > deriv< / sub > < sub > e< / sub > < sub > date< / sub > [walk< sub > num< / sub > ][4][nucl< sub > num< / sub > ][elec< sub > num< / sub > ]< / td >
< td class = "org-left" > out< / td >
< td class = "org-left" > Electron-nucleus distance derivatives< / td >
< / tr >
< / tbody >
< / table >
< div class = "org-src-container" >
< pre class = "src src-f90" > < span style = "color: #228b22;" > integer< / span > < span style = "color: #a0522d;" > function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num, nucl_num, < / span > < span style = "color: #a020f0;" > & < / span >
rescale_factor_kappa_en, walk_num, elec_coord, < span style = "color: #a020f0;" > & < / span >
nucl_coord, en_distance_rescaled_deriv_e) < span style = "color: #a020f0;" > & < / span >
< span style = "color: #a020f0;" > result< / span > (info)
< span style = "color: #a020f0;" > use< / span > < span style = "color: #0000ff;" > qmckl< / span >
< span style = "color: #a020f0;" > implicit< / span > < span style = "color: #228b22;" > none< / span >
< span style = "color: #228b22;" > integer< / span > (qmckl_context), < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > context< / span >
< span style = "color: #228b22;" > integer< / span > *8 , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > elec_num< / span >
< span style = "color: #228b22;" > integer< / span > *8 , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > nucl_num< / span >
< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > rescale_factor_kappa_en< / span >
< span style = "color: #228b22;" > integer< / span > *8 , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > walk_num< / span >
< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > elec_coord(elec_num,3,walk_num)< / span >
< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (in) ::< span style = "color: #a0522d;" > nucl_coord(nucl_num,3)< / span >
< span style = "color: #228b22;" > double precision< / span > , < span style = "color: #a020f0;" > intent< / span > (out) ::< span style = "color: #a0522d;" > en_distance_rescaled_deriv_e(elec_num,nucl_num,walk_num)< / span >
< span style = "color: #228b22;" > integer< / span > *8 ::< span style = "color: #a0522d;" > k< / span >
info = QMCKL_SUCCESS
< span style = "color: #a020f0;" > if< / span > (context == QMCKL_NULL_CONTEXT) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_CONTEXT
< span style = "color: #a020f0;" > return< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > if< / span > (elec_num < = 0) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_ARG_2
< span style = "color: #a020f0;" > return< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > if< / span > (nucl_num < = 0) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_ARG_3
< span style = "color: #a020f0;" > return< / span >
< span style = "color: #a020f0;" > endif< / span >
! < span style = "color: #b22222;" > TODO: comparison with 0< / span >
!< span style = "color: #b22222;" > if (rescale_factor_kappa_en < = 0) then< / span >
! < span style = "color: #b22222;" > info = QMCKL_INVALID_ARG_4< / span >
! < span style = "color: #b22222;" > return< / span >
!< span style = "color: #b22222;" > endif< / span >
< span style = "color: #a020f0;" > if< / span > (walk_num < = 0) < span style = "color: #a020f0;" > then< / span >
info = QMCKL_INVALID_ARG_5
< span style = "color: #a020f0;" > return< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > do< / span > k=1,walk_num
info = qmckl_distance_rescaled_deriv_e(context, < span style = "color: #8b2252;" > 'T'< / span > , < span style = "color: #8b2252;" > 'T'< / span > , elec_num, nucl_num, < span style = "color: #a020f0;" > & < / span >
elec_coord(1,1,k), elec_num, < span style = "color: #a020f0;" > & < / span >
nucl_coord, nucl_num, < span style = "color: #a020f0;" > & < / span >
en_distance_rescaled_deriv_e(1,1,k), elec_num, rescale_factor_kappa_en)
< span style = "color: #a020f0;" > if< / span > (info /= QMCKL_SUCCESS) < span style = "color: #a020f0;" > then< / span >
< span style = "color: #a020f0;" > exit< / span >
< span style = "color: #a020f0;" > endif< / span >
< span style = "color: #a020f0;" > end do< / span >
< span style = "color: #a020f0;" > end function< / span > < span style = "color: #0000ff;" > qmckl_compute_en_distance_rescaled_deriv_e_f< / span >
< / pre >
< / div >
< / div >
< / div >
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< div id = "outline-container-orgae88a02" class = "outline-4" >
< h4 id = "orgae88a02" > < span class = "section-number-4" > 2.6.3< / span > Test< / h4 >
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< div class = "outline-text-4" id = "text-2-6-3" >
< div class = "org-src-container" >
< pre class = "src src-c" >
< span style = "color: #0000ff;" > assert< / span > (< span style = "color: #228b22;" > qmckl_electron_provided< / span > (< span style = "color: #a0522d;" > context< / span > ));
rc = qmckl_set_nucleus_num (context, nucl_num);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_rescale_factor (context, nucl_rescale_factor_kappa);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_charge (context, charge);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_coord (context, < span style = "color: #8b2252;" > 'T'< / span > , nucl_coord);
< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
< span style = "color: #0000ff;" > assert< / span > (< span style = "color: #228b22;" > qmckl_nucleus_provided< / span > (< span style = "color: #a0522d;" > context< / span > ));
< span style = "color: #228b22;" > double< / span > < span style = "color: #a0522d;" > en_distance_rescaled_deriv_e< / span > [walk_num][4][nucl_num][elec_num];
rc = qmckl_get_electron_en_distance_rescaled_deriv_e(context, & (en_distance_rescaled_deriv_e[0][0][0][0]));
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< span style = "color: #0000ff;" > assert< / span > (rc == QMCKL_SUCCESS);
// < span style = "color: #b22222;" > TODO: check exact values< / span >
//// < span style = "color: #b22222;" > (e,n,w) in Fortran notation< / span >
//// < span style = "color: #b22222;" > (1,1,1)< / span >
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//< span style = "color: #b22222;" > assert(fabs(en_distance_rescaled[0][0][0] - 7.546738741619978) < 1.e-12);< / span >
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//
//// < span style = "color: #b22222;" > (1,2,1)< / span >
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//< span style = "color: #b22222;" > assert(fabs(en_distance_rescaled[0][1][0] - 8.77102435246984) < 1.e-12);< / span >
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//
//// < span style = "color: #b22222;" > (2,1,1)< / span >
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//< span style = "color: #b22222;" > assert(fabs(en_distance_rescaled[0][0][1] - 3.698922010513608) < 1.e-12);< / span >
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//
//// < span style = "color: #b22222;" > (1,1,2)< / span >
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//< span style = "color: #b22222;" > assert(fabs(en_distance_rescaled[1][0][0] - 5.824059436060509) < 1.e-12);< / span >
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//
//// < span style = "color: #b22222;" > (1,2,2)< / span >
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//< span style = "color: #b22222;" > assert(fabs(en_distance_rescaled[1][1][0] - 7.080482110317645) < 1.e-12);< / span >
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//
//// < span style = "color: #b22222;" > (2,1,2)< / span >
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//< span style = "color: #b22222;" > assert(fabs(en_distance_rescaled[1][0][1] - 3.1804527583077356) < 1.e-12);< / span >
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2021-04-26 01:49:12 +02:00
< / pre >
< / div >
< / div >
< / div >
< / div >
< / div >
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< / div >
< div id = "postamble" class = "status" >
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< p class = "author" > Author: TREX CoE< / p >
2021-10-14 21:42:39 +02:00
< p class = "date" > Created: 2021-10-14 Thu 19:42< / p >
2021-04-21 01:58:32 +02:00
< p class = "validation" > < a href = "http://validator.w3.org/check?uri=referer" > Validate< / a > < / p >
< / div >
< / body >
< / html >