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6.3 KiB
6.3 KiB
Jastrow Factor
Functions for the calculation of the Jastrow factor \(f_{ee}, f_{en}, f_{een}\).
These are stored in the factor_ee
, factor_en
, and factor_een
variables.
The jastrow
structure contains all the information required to build
these factors along with their derivatives.
Context
The following data stored in the context:
int32_t |
uninitialized |
in | Keeps bit set for uninitialized data |
int64_t |
aord_num |
in | The number of a coeffecients |
int64_t |
bord_num |
in | The number of b coeffecients |
int64_t |
cord_num |
in | The number of c coeffecients |
uint64_t |
type_nuc_num |
in | Number of Nucleii types |
uint64_t |
dim_cord_vec |
in | Number of unique C coefficients |
double |
aord_vector[aord_num + 1][type_nuc_num] |
in | Order of a polynomial coefficients |
double |
bord_vector[bord_num + 1] |
in | Order of b polynomial coefficients |
double |
cord_vector[cord_num][type_nuc_num] |
in | Order of c polynomial coefficients |
double |
factor_ee |
out | Jastrow factor: electron-electron part |
double |
factor_en |
out | Jastrow factor: electron-nucleus part |
double |
factor_een |
out | Jastrow factor: electron-electron-nucleus part |
double |
factor_ee_deriv_e[4][nelec] |
out | Derivative of the Jastrow factor: electron-electron-nucleus part |
double |
factor_en_deriv_e[4][nelec] |
out | Derivative of the Jastrow factor: electron-electron-nucleus part |
double |
factor_een_deriv_e[4][nelec] |
out | Derivative of the Jastrow factor: electron-electron-nucleus part |
computed data:
coord_vect_full |
[dim_cord_vec] |
vector of non-zero coefficients |
tmp_c |
[elec_num][nuc_num][ncord + 1][ncord] |
vector of non-zero coefficients |
dtmp_c |
[elec_num][4][nuc_num][ncord + 1][ncord] |
vector of non-zero coefficients |
Data structure
qmckl_exit_code qmckl_jastrow (
const int32_t uninitialized,
const int64_t aord_num,
const int64_t bord_num,
const int64_t cord_num,
const uint64_t type_nuc_num,
const uint64_t dim_cord_vec,
const double* aord_vector,
const double* bord_vector,
const double* cord_vector,
double* const factor_ee,
double* const factor_en,
double* const factor_een,
double* const factor_ee_deriv_e,
double* const factor_en_deriv_e,
double* const factor_een_deriv_e );
The uninitialized
integer contains one bit set to one for each
initialization function which has not been called. It becomes equal
to zero after all initialization functions have been called. The
struct is then initialized and provided == true
.
Some values are initialized by default, and are not concerned by
this mechanism.
qmckl_exit_code qmckl_init_jastrow(qmckl_context context);
qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return false;
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
ctx->jastrow.uninitialized = (1 << 2) - 1;
/* Default values */
ctx->jastrow.rescale_factor_kappa_ee = 1.0;
ctx->jastrow.rescale_factor_kappa_en = 1.0;
return QMCKL_SUCCESS;
}
bool qmckl_jastrow_provided (const qmckl_context context);