TREX/qmckl

mirror of https://github.com/TREX-CoE/qmckl.git synced 2024-11-19 12:32:40 +01:00

vijay gopal chilkuri 7f9117434d Finished adding all rescaled distances. Need to add tests. #15

2021-05-26 13:03:54 +05:30

58 KiB

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Electrons

Context
Computation

In conventional QMC simulations, up-spin and down-spin electrons are different. The electron data structure contains the number of up-spin and down-spin electrons, and the electron coordinates.

Context

The following data stored in the context:

`uninitialized`	int32_t	Keeps bit set for uninitialized data
`num`	int64_t	Total number of electrons
`up_num`	int64_t	Number of up-spin electrons
`down_num`	int64_t	Number of down-spin electrons
`walk_num`	int64_t	Number of walkers
`kappa_ee`	double	The distance scaling factor
`kappa_en`	double	The distance scaling factor
`provided`	bool	If true, `electron` is valid
`coord_new`	double[walk_num][3][num]	New set of electron coordinates
`coord_old`	double[walk_num][3][num]	Old set of electron coordinates
`coord_new_date`	uint64_t	Last modification date of the coordinates
`ee_distance`	double[walk_num][num][num]	Electron-electron distances
`ee_distance_date`	uint64_t	Last modification date of the electron-electron distances
`en_distance`	double[walk_num][nucl_num][num]	Electron-nucleus distances
`en_distance_date`	uint64_t	Last modification date of the electron-electron distances
`ee_distance_rescaled`	double[walk_num][num][num]	Electron-electron distances
`ee_distance_rescaled_date`	uint64_t	Last modification date of the electron-electron distances
`en_distance_rescaled`	double[walk_num][nucl_num][num]	Electron-nucleus distances
`en_distance_rescaled_date`	uint64_t	Last modification date of the electron-electron distances

Data structure

typedef struct qmckl_electron_struct {
int64_t   num;
int64_t   up_num;
int64_t   down_num;
int64_t   walk_num;
double    kappa_ee;
double    kappa_en;
int64_t   coord_new_date;
int64_t   ee_distance_date;
int64_t   en_distance_date;
int64_t   ee_distance_rescaled_date;
int64_t   en_distance_rescaled_date;
double*   coord_new;
double*   coord_old;
double*   ee_distance;
double*   en_distance;
double*   ee_distance_rescaled;
double*   en_distance_rescaled;
int32_t   uninitialized;
bool      provided;
} qmckl_electron_struct;

The uninitialized integer contains one bit set to one for each initialization function which has not bee called. It becomes equal to zero after all initialization functions have been called. The struct is then initialized and provided == true.

When all the data relative to electrons have been set, the following function returns true.

bool qmckl_electron_provided (const qmckl_context context);

Access functions

Access functions return QMCKL_SUCCESS when the data has been successfully retrieved. It returnes QMCKL_INVALID_CONTEXT when the context is not a valid context, and QMCKL_NOT_PROVIDED when the data has not been provided. If the function returns successfully, the variable pointed by the pointer given in argument contains the requested data. Otherwise, this variable is untouched.

#+NAME:post

Number of electrons

Number of walkers

A walker is a set of electron coordinates that are arguments of the wave function. walk_num is the number of walkers.

Scaling factors Kappa

Electron coordinates

Returns the current electron coordinates. The pointer is assumed to point on a memory block of size 3 * elec_num * walk_num. The order of the indices is:

	Normal	Transposed
C	`[walk_num][elec_num][3]`	`[walk_num][3][elec_num]`
Fortran	`(3,elec_num,walk_num)`	`(elec_num,3,walk_num)`

Initialization functions

To set the data relative to the electrons in the context, the following functions need to be called. When the data structure is initialized, the internal coord_new and coord_old arrays are both allocated.

qmckl_exit_code  qmckl_set_electron_num        (qmckl_context context, const int64_t up_num, const int64_t down_num);
qmckl_exit_code  qmckl_set_kappa               (qmckl_context context, const double kappa_ee, const double kappa_en);
qmckl_exit_code  qmckl_set_electron_walk_num   (qmckl_context context, const int64_t walk_num);
qmckl_exit_code  qmckl_set_electron_coord      (qmckl_context context, const char transp, const double* coord);

#+NAME:pre2

#+NAME:post2

To set the number of electrons, we give the number of up-spin and down-spin electrons to the context and we set the number of walkers.

The following function sets the number of walkers.

Next we set the rescale parameter for the rescaled distance metric.

The following function sets the electron coordinates of all the walkers. When this is done, the pointers to the old and new sets of coordinates are swapped, and the new coordinates are overwritten. This can be done only when the data relative to electrons have been set.

Important: changing the electron coordinates increments the date in the context.

Test

/* Reference input data */
int64_t walk_num      = chbrclf_walk_num;
int64_t elec_num      = chbrclf_elec_num;
int64_t elec_up_num   = chbrclf_elec_up_num;
int64_t elec_dn_num   = chbrclf_elec_dn_num;
double  kappa_ee      = 1.0; // TODO Get kappa_ee from chbrclf
double  kappa_en      = 1.0; // TODO Get kappa_en from chbrclf
double* elec_coord    = &(chbrclf_elec_coord[0][0][0]);

int64_t  nucl_num      = chbrclf_nucl_num;
double*  charge        = chbrclf_charge;
double*  nucl_coord    = &(chbrclf_nucl_coord[0][0]);
double   nucl_kappa    = 1.0; // TODO Change get kappa from chbrclf example

/* --- */

qmckl_exit_code rc;

assert(!qmckl_electron_provided(context));

int64_t n;
rc = qmckl_get_electron_num (context, &n);
assert(rc == QMCKL_NOT_PROVIDED);

rc = qmckl_get_electron_up_num (context, &n);
assert(rc == QMCKL_NOT_PROVIDED);

rc = qmckl_get_electron_down_num (context, &n);
assert(rc == QMCKL_NOT_PROVIDED);


rc = qmckl_set_electron_num (context, elec_up_num, elec_dn_num);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_electron_provided(context));

rc = qmckl_get_electron_up_num (context, &n);
assert(rc == QMCKL_SUCCESS);
assert(n == elec_up_num);

rc = qmckl_get_electron_down_num (context, &n);
assert(rc == QMCKL_SUCCESS);
assert(n == elec_dn_num);

rc = qmckl_get_electron_num (context, &n);
assert(rc == QMCKL_SUCCESS);
assert(n == elec_num);

double k_ee;
double k_en;
rc = qmckl_get_kappa_ee (context, &k_ee);
assert(rc == QMCKL_NOT_PROVIDED);

rc = qmckl_get_kappa_en (context, &k_en);
assert(rc == QMCKL_NOT_PROVIDED);

rc = qmckl_set_kappa (context, kappa_ee, kappa_en);
assert(rc == QMCKL_SUCCESS);
assert(!qmckl_electron_provided(context));

rc = qmckl_get_kappa_ee (context, &k_ee);
assert(rc == QMCKL_SUCCESS);
assert(k_ee == kappa_ee);

rc = qmckl_get_kappa_en (context, &k_en);
assert(rc == QMCKL_SUCCESS);
assert(k_en == kappa_en);


int64_t w;
rc = qmckl_get_electron_walk_num (context, &w);
assert(rc == QMCKL_NOT_PROVIDED);


rc = qmckl_set_electron_walk_num (context, walk_num);
assert(rc == QMCKL_SUCCESS);

rc = qmckl_get_electron_walk_num (context, &w);
assert(rc == QMCKL_SUCCESS);
assert(w == walk_num);

assert(qmckl_electron_provided(context));

rc = qmckl_set_electron_coord (context, 'N', elec_coord);
assert(rc == QMCKL_SUCCESS);

double elec_coord2[walk_num*3*elec_num];

rc = qmckl_get_electron_coord (context, 'N', elec_coord2);
assert(rc == QMCKL_SUCCESS);
for (int64_t i=0 ; i<3*elec_num ; ++i) {
assert( elec_coord[i] == elec_coord2[i] );
}

Computation

The computed data is stored in the context so that it can be reused by different kernels. To ensure that the data is valid, for each computed data the date of the context is stored when it is computed. To know if some data needs to be recomputed, we check if the date of the dependencies are more recent than the date of the data to compute. If it is the case, then the data is recomputed and the current date is stored.

Electron-electron distances

Get

qmckl_exit_code qmckl_get_electron_ee_distance(qmckl_context context, double* const distance);

Compute

qmckl_context	context	in	Global state
int64_t	elec_num	in	Number of electrons
int64_t	walk_num	in	Number of walkers
double	coord[walk_num][3][elec_num]	in	Electron coordinates
double	ee_distance[walk_num][elec_num][elec_num]	out	Electron-electron distances

integer function qmckl_compute_ee_distance_f(context, elec_num, walk_num, coord, ee_distance) &
 result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in)  :: context
integer*8             , intent(in)  :: elec_num
integer*8             , intent(in)  :: walk_num
double precision      , intent(in)  :: coord(elec_num,3,walk_num)
double precision      , intent(out) :: ee_distance(elec_num,elec_num,walk_num)

integer*8 :: k

info = QMCKL_SUCCESS

if (context == QMCKL_NULL_CONTEXT) then
 info = QMCKL_INVALID_CONTEXT
 return
endif

if (elec_num <= 0) then
 info = QMCKL_INVALID_ARG_2
 return
endif

if (walk_num <= 0) then
 info = QMCKL_INVALID_ARG_3
 return
endif

do k=1,walk_num
 info = qmckl_distance(context, 'T', 'T', elec_num, elec_num, &
      coord(1,1,k), elec_num, &
      coord(1,1,k), elec_num, &
      ee_distance(1,1,k), elec_num)
 if (info /= QMCKL_SUCCESS) then
    exit
 endif
end do

end function qmckl_compute_ee_distance_f

Test

assert(qmckl_electron_provided(context));


double ee_distance[walk_num * elec_num * elec_num];
rc = qmckl_get_electron_ee_distance(context, ee_distance);

// (e1,e2,w)
// (0,0,0) == 0.
assert(ee_distance[0] == 0.);

// (1,0,0) == (0,1,0)
assert(ee_distance[1] == ee_distance[elec_num]);

// value of (1,0,0)
assert(fabs(ee_distance[1]-7.152322512964209) < 1.e-12);

// (0,0,1) == 0.
assert(ee_distance[elec_num*elec_num] == 0.);

// (1,0,1) == (0,1,1)
assert(ee_distance[elec_num*elec_num+1] == ee_distance[elec_num*elec_num+elec_num]);

// value of (1,0,1)
assert(fabs(ee_distance[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);

Electron-electron rescaled distances

Get

qmckl_exit_code qmckl_get_electron_ee_distance_rescaled(qmckl_context context, double* const distance_rescaled);

Compute

qmckl_context	context	in	Global state
int64_t	elec_num	in	Number of electrons
double	kappa_ee	in	Factor to rescale ee distances
int64_t	walk_num	in	Number of walkers
double	coord[walk_num][3][elec_num]	in	Electron coordinates
double	ee_distance[walk_num][elec_num][elec_num]	out	Electron-electron distances

integer function qmckl_compute_ee_distance_rescaled_f(context, elec_num, kappa_ee, walk_num, coord, ee_distance_rescaled) &
 result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in)  :: context
integer*8             , intent(in)  :: elec_num
double precision      , intent(in)  :: kappa_ee
integer*8             , intent(in)  :: walk_num
double precision      , intent(in)  :: coord(elec_num,3,walk_num)
double precision      , intent(out) :: ee_distance_rescaled(elec_num,elec_num,walk_num)

integer*8 :: k

info = QMCKL_SUCCESS

if (context == QMCKL_NULL_CONTEXT) then
 info = QMCKL_INVALID_CONTEXT
 return
endif

if (elec_num <= 0) then
 info = QMCKL_INVALID_ARG_2
 return
endif

if (walk_num <= 0) then
 info = QMCKL_INVALID_ARG_3
 return
endif

do k=1,walk_num
 info = qmckl_distance_rescaled(context, 'T', 'T', elec_num, elec_num, &
      coord(1,1,k), elec_num, &
      coord(1,1,k), elec_num, &
      ee_distance_rescaled(1,1,k), elec_num, kappa_ee)
 if (info /= QMCKL_SUCCESS) then
    exit
 endif
end do

end function qmckl_compute_ee_distance_rescaled_f

Test

assert(qmckl_electron_provided(context));


double ee_distance_rescaled[walk_num * elec_num * elec_num];
rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance);

// TODO: Get exact values
//// (e1,e2,w)
//// (0,0,0) == 0.
//assert(ee_distance[0] == 0.);
//
//// (1,0,0) == (0,1,0)
//assert(ee_distance[1] == ee_distance[elec_num]);
//
//// value of (1,0,0)
//assert(fabs(ee_distance[1]-7.152322512964209) < 1.e-12);
//
//// (0,0,1) == 0.
//assert(ee_distance[elec_num*elec_num] == 0.);
//
//// (1,0,1) == (0,1,1)
//assert(ee_distance[elec_num*elec_num+1] == ee_distance[elec_num*elec_num+elec_num]);
//
//// value of (1,0,1)
//assert(fabs(ee_distance[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);

Electron-nucleus distances

Get

qmckl_exit_code qmckl_get_electron_en_distance(qmckl_context context, double* distance);

Compute

qmckl_context	context	in	Global state
int64_t	elec_num	in	Number of electrons
int64_t	nucl_num	in	Number of nuclei
int64_t	walk_num	in	Number of walkers
double	elec_coord[walk_num][3][elec_num]	in	Electron coordinates
double	nucl_coord[3][elec_num]	in	Nuclear coordinates
double	en_distance[walk_num][nucl_num][elec_num]	out	Electron-nucleus distances

integer function qmckl_compute_en_distance_f(context, elec_num, nucl_num, walk_num, elec_coord, nucl_coord, en_distance) &
 result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in)  :: context
integer*8             , intent(in)  :: elec_num
integer*8             , intent(in)  :: nucl_num
integer*8             , intent(in)  :: walk_num
double precision      , intent(in)  :: elec_coord(elec_num,3,walk_num)
double precision      , intent(in)  :: nucl_coord(nucl_num,3)
double precision      , intent(out) :: en_distance(elec_num,nucl_num,walk_num)

integer*8 :: k

info = QMCKL_SUCCESS

if (context == QMCKL_NULL_CONTEXT) then
 info = QMCKL_INVALID_CONTEXT
 return
endif

if (elec_num <= 0) then
 info = QMCKL_INVALID_ARG_2
 return
endif

if (nucl_num <= 0) then
 info = QMCKL_INVALID_ARG_3
 return
endif

if (walk_num <= 0) then
 info = QMCKL_INVALID_ARG_4
 return
endif

do k=1,walk_num
 info = qmckl_distance(context, 'T', 'T', elec_num, nucl_num, &
      elec_coord(1,1,k), elec_num, &
      nucl_coord, nucl_num, &
      en_distance(1,1,k), elec_num)
 if (info /= QMCKL_SUCCESS) then
    exit
 endif
end do

end function qmckl_compute_en_distance_f

Test

assert(!qmckl_nucleus_provided(context));
assert(qmckl_electron_provided(context));

rc = qmckl_set_nucleus_num (context, nucl_num);
assert(rc == QMCKL_SUCCESS);

rc = qmckl_set_nucleus_kappa (context, nucl_kappa);
assert(rc == QMCKL_SUCCESS);

rc = qmckl_set_nucleus_charge (context, charge);
assert (rc == QMCKL_SUCCESS);

rc = qmckl_set_nucleus_coord (context, 'T', nucl_coord);
assert (rc == QMCKL_SUCCESS);

assert(qmckl_nucleus_provided(context));

double en_distance[walk_num][nucl_num][elec_num];

rc = qmckl_get_electron_en_distance(context, &(en_distance[0][0][0]));
assert (rc == QMCKL_SUCCESS);

// (e,n,w) in Fortran notation
// (1,1,1)
assert(fabs(en_distance[0][0][0] - 7.546738741619978) < 1.e-12);

// (1,2,1)
assert(fabs(en_distance[0][1][0] - 8.77102435246984) < 1.e-12);

// (2,1,1)
assert(fabs(en_distance[0][0][1] - 3.698922010513608) < 1.e-12);

// (1,1,2)
assert(fabs(en_distance[1][0][0] - 5.824059436060509) < 1.e-12);

// (1,2,2)
assert(fabs(en_distance[1][1][0] - 7.080482110317645) < 1.e-12);

// (2,1,2)
assert(fabs(en_distance[1][0][1] - 3.1804527583077356) < 1.e-12);

Electron-nucleus rescaled distances

Get

qmckl_exit_code qmckl_get_electron_en_distance_rescaled(qmckl_context context, double* distance_rescaled);

Compute

qmckl_context	context	in	Global state
int64_t	elec_num	in	Number of electrons
int64_t	nucl_num	in	Number of nuclei
double	kappa_en	in	The factor for rescaled distances
int64_t	walk_num	in	Number of walkers
double	elec_coord[walk_num][3][elec_num]	in	Electron coordinates
double	nucl_coord[3][elec_num]	in	Nuclear coordinates
double	en_distance_rescaled_date[walk_num][nucl_num][elec_num]	out	Electron-nucleus distances

integer function qmckl_compute_en_distance_rescaled_f(context, elec_num, nucl_num, kappa_en, walk_num, elec_coord, &
 nucl_coord, en_distance_rescaled) &
 result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in)  :: context
integer*8             , intent(in)  :: elec_num
integer*8             , intent(in)  :: nucl_num
double precision      , intent(in)  :: kappa_en
integer*8             , intent(in)  :: walk_num
double precision      , intent(in)  :: elec_coord(elec_num,3,walk_num)
double precision      , intent(in)  :: nucl_coord(nucl_num,3)
double precision      , intent(out) :: en_distance_rescaled(elec_num,nucl_num,walk_num)

integer*8 :: k

info = QMCKL_SUCCESS

if (context == QMCKL_NULL_CONTEXT) then
 info = QMCKL_INVALID_CONTEXT
 return
endif

if (elec_num <= 0) then
 info = QMCKL_INVALID_ARG_2
 return
endif

if (nucl_num <= 0) then
 info = QMCKL_INVALID_ARG_3
 return
endif

! TODO: comparison with 0
!if (kappa_en <= 0) then
!   info = QMCKL_INVALID_ARG_4
!   return
!endif

if (walk_num <= 0) then
 info = QMCKL_INVALID_ARG_5
 return
endif

do k=1,walk_num
 info = qmckl_distance_rescaled(context, 'T', 'T', elec_num, nucl_num, &
      elec_coord(1,1,k), elec_num, &
      nucl_coord, nucl_num, &
      en_distance_rescaled(1,1,k), elec_num, kappa_en)
 if (info /= QMCKL_SUCCESS) then
    exit
 endif
end do

end function qmckl_compute_en_distance_rescaled_f

Test

assert(qmckl_electron_provided(context));

rc = qmckl_set_nucleus_num (context, nucl_num);
assert(rc == QMCKL_SUCCESS);

rc = qmckl_set_nucleus_kappa (context, nucl_kappa);
assert(rc == QMCKL_SUCCESS);

rc = qmckl_set_nucleus_charge (context, charge);
assert (rc == QMCKL_SUCCESS);

rc = qmckl_set_nucleus_coord (context, 'T', nucl_coord);
assert (rc == QMCKL_SUCCESS);

assert(qmckl_nucleus_provided(context));

double en_distance_rescaled[walk_num][nucl_num][elec_num];

rc = qmckl_get_electron_en_distance_rescaled(context, &(en_distance[0][0][0]));
assert (rc == QMCKL_SUCCESS);

// TODO: check exact values
//// (e,n,w) in Fortran notation
//// (1,1,1)
//assert(fabs(en_distance[0][0][0] - 7.546738741619978) < 1.e-12);
//
//// (1,2,1)
//assert(fabs(en_distance[0][1][0] - 8.77102435246984) < 1.e-12);
//
//// (2,1,1)
//assert(fabs(en_distance[0][0][1] - 3.698922010513608) < 1.e-12);
//
//// (1,1,2)
//assert(fabs(en_distance[1][0][0] - 5.824059436060509) < 1.e-12);
//
//// (1,2,2)
//assert(fabs(en_distance[1][1][0] - 7.080482110317645) < 1.e-12);
//
//// (2,1,2)
//assert(fabs(en_distance[1][0][1] - 3.1804527583077356) < 1.e-12);

58 KiB Raw Blame History

Electrons

Context

Data structure

Access functions

Number of electrons

Number of walkers

Scaling factors Kappa

Electron coordinates

Initialization functions

Test

Computation

Electron-electron distances

Get

Compute

Test

Electron-electron rescaled distances

Get

Compute

Test

Electron-nucleus distances

Get

Compute

Test

Electron-nucleus rescaled distances

Get

Compute

Test

58 KiB

Raw Blame History