qmckl/org/qmckl_jastrow.org

Jastrow Factor

• Context
  • Data structure
  • Access functions
  • Initialization functions

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;
int64_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;
int64_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 << 5) - 1;

/* Default values */

return QMCKL_SUCCESS;
}

Access functions

Along with these core functions, calculation of the jastrow factor requires the following additional information to be set:

When all the data for the AOs have been provided, the following function returns true.

bool      qmckl_jastrow_provided           (const qmckl_context context);

#+NAME:post

Initialization functions

To prepare for the Jastrow and its derivative, all the following functions need to be called.

qmckl_exit_code  qmckl_set_jastrow_ord_num       (qmckl_context context, const int64_t aord_num, const int64_t bord_num, const int64_t cord_num);
qmckl_exit_code  qmckl_set_jastrow_type_nuc_num  (qmckl_context context, const int64_t type_nuc_num);
qmckl_exit_code  qmckl_set_jastrow_aord_vector   (qmckl_context context, const double * aord_vector);
qmckl_exit_code  qmckl_set_jastrow_bord_vector   (qmckl_context context, const double * bord_vector);
qmckl_exit_code  qmckl_set_jastrow_cord_vector   (qmckl_context context, const double * cord_vector);

#+NAME:pre2

#+NAME:post2

When the required information is completely entered, other data structures are computed to accelerate the calculations. The intermediates factors are precontracted using BLAS LEVEL 3 operations for an optimal FLOP count.