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9.2 KiB
9.2 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 |
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:
uint64_t |
dim_cord_vec |
Number of unique C coefficients |
coord_vect_full |
[dim_cord_vec][nuc_num] |
vector of non-zero coefficients |
lkpm_of_cindex |
[4][dim_cord_vec] |
Transform l,k,p, and m into consecutive indices |
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 |
For H2O we have the following data:
type_nuc_num = 1 aord_num = 5 bord_num = 5 cord_num = 23 dim_cord_vec = 23 aord_vector = [ 0.000000000000000E+000, 0.000000000000000E+000, -0.380512000000000E+000, -0.157996000000000E+000, -3.155800000000000E-002, 2.151200000000000E-002] bord_vector = [ 0.500000000000000E-000, 0.153660000000000E-000, 6.722620000000000E-002, 2.157000000000000E-002, 7.309600000000000E-003, 2.866000000000000E-003] cord_vector = [ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000000E-000, 9.486000000000000E-003, -4.205000000000000E-003, 0.426325800000000E-000, 8.288150000000000E-002, 5.118600000000000E-003, -2.997800000000000E-003, -5.270400000000000E-003, -7.499999999999999E-005, -8.301649999999999E-002, 1.454340000000000E-002, 5.143510000000000E-002, 9.250000000000000E-004, -4.099100000000000E-003, 4.327600000000000E-003, -1.654470000000000E-003, 2.614000000000000E-003, -1.477000000000000E-003, -1.137000000000000E-003, -4.010475000000000E-002, 6.106710000000000E-003 ] cord_vector_full = [ [ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000000E-000, 9.486000000000000E-003, -4.205000000000000E-003, 0.426325800000000E-000, 8.288150000000000E-002, 5.118600000000000E-003, -2.997800000000000E-003, -5.270400000000000E-003, -7.499999999999999E-005, -8.301649999999999E-002, 1.454340000000000E-002, 5.143510000000000E-002, 9.250000000000000E-004, -4.099100000000000E-003, 4.327600000000000E-003, -1.654470000000000E-003, 2.614000000000000E-003, -1.477000000000000E-003, -1.137000000000000E-003, -4.010475000000000E-002, 6.106710000000000E-003 ], [ 0.571702000000000E-000, -0.514253000000000E-000, -0.513043000000000E-000, 9.486000000000000E-003, -4.205000000000000E-003, 0.426325800000000E-000, 8.288150000000000E-002, 5.118600000000000E-003, -2.997800000000000E-003, -5.270400000000000E-003, -7.499999999999999E-005, -8.301649999999999E-002, 1.454340000000000E-002, 5.143510000000000E-002, 9.250000000000000E-004, -4.099100000000000E-003, 4.327600000000000E-003, -1.654470000000000E-003, 2.614000000000000E-003, -1.477000000000000E-003, -1.137000000000000E-003, -4.010475000000000E-002, 6.106710000000000E-003 ], ] lkpm_of_cindex = [ 1, 1, 2, 0, 0, 0, 2, 1, 1, 2, 3, 0, 2, 1, 3, 0, 0, 1, 3, 1, 1, 0, 3, 1, 1, 3, 4, 0, 2, 2, 4, 0, 0, 2, 4, 1, 3, 1, 4, 0, 1, 1, 4, 1, 2, 0, 4, 1, 0, 0, 4, 2, 1, 4, 5, 0, 2, 3, 5, 0, 0, 3, 5, 1, 3, 2, 5, 0, 1, 2, 5, 1, 4, 1, 5, 0, 2, 1, 5, 1, 0, 1, 5, 2, 3, 0, 5, 1, 1, 0, 5, 2 ]
Data structure
typedef struct qmckl_jastrow_struct{
int32_t uninitialized;
int64_t aord_num;
int64_t bord_num;
int64_t cord_num;
uint64_t type_nuc_num;
double * aord_vector;
double * bord_vector;
double * cord_vector;
double * factor_ee;
double * factor_en;
double * factor_een;
double * factor_ee_deriv_e;
double * factor_en_deriv_e;
double * factor_een_deriv_e;
uint64_t dim_cord_vec;
double * coord_vect_full;
double * tmp_c;
double * dtmp_c;
bool provided;
char type;
} qmckl_jastrow_struct;
The uninitialized
integer contains one bit set to one for each
initialization function which has not been called. It becomes equal
to zero after all initialization functions have been called. The
struct is then initialized and provided == true
.
Some values are initialized by default, and are not concerned by
this mechanism.
qmckl_exit_code qmckl_init_jastrow(qmckl_context context);
qmckl_exit_code qmckl_init_jastrow(qmckl_context context) {
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return false;
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
ctx->jastrow.uninitialized = (1 << 4) - 1;
/* Default values */
return QMCKL_SUCCESS;
}
bool qmckl_jastrow_provided (const qmckl_context context);