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* comment * Update distance test code The distance test has been updated to the latest version, with a first attempt at using vfc_probes inside it * Functional implementation of vfc_probes in the distance tests This commit has the first functional vfc_ci tests. Verificarlo tests should be written over the existing tests, and they can be enabled with the following configure command: QMCKL_DEVEL=1 ./configure --prefix=$PWD/_install --enable-maintainer-mode --enable-vfc_ci CC="verificarlo-f -Mpreprocess -D VFC_CI" FC="verificarlo-f -Mpreprocess -D VFC_CI" --host=x86_64 The --enable-vfc_ci flag will trigger the linking of the vfc_ci library. Moreover, as of now, the "-Mpreprocess" and "-D VFC_CI" flags have to be specified directly here. There is probably an appropriate macro to place those flags into but I couldn't find it yet, and could only manage to build the tests this way. When the VFC_CI preprocessor is defined, somme additional code to register and export the test probes can be executed (see qmckl_distance.org). As of now, the tests are built as normal, even though they are expected to fail : make all make check From there, the test_qmckl_distance (and potentially the others) executable can be called at will. This will typically be done automatically by vfc_ci, but one could manually execute the executable by defining the following env variables : VFC_PROBES_OUTPUT="test.csv" VFC_BACKENDS="libinterflop_ieee.so" depending on the export file and the Verificarlo backend to be used. The next steps will be to define more tests such as this one, and to integrate them into a Verificarlo CI workflow (by writing a vfc_tests_config.json file and using the automatic CI setup command). * Error in FOrtran interface fixed * Added missing Fortran interfaces * Modify distance test and install process integration All probes are now ignored using only the preprocessor (instead of checking for a facultative argument) in the distance test. Moreover,preprocessing can now be enabled correctly using FCFLAGS (the issue seemed to come from the order of the arguments passed to gfortran/verificarlo-f with the preprocessor arg having to come first). * Add vfc_probes to AO tests vfc_probes have been added to qmckl_ao.org in the same way as qmckl_distance.org, which means that it can be enabled or disabled at compile time using the --enable-vfc_ci option. qmckl_distance.org has been slightly modified with a better indentation, and configure.ac now adds the "-D VFC_CI" flag to CFLAGS when vfc_ci is enabled. Co-authored-by: Anthony Scemama <scemama@irsamc.ups-tlse.fr>
81 KiB
81 KiB
Electrons
- Context
- Computation
- Electron-electron distances
- Electron-electron rescaled distances
- Electron-electron rescaled distance gradients and laplacian with respect to electron coords
- Electron-nucleus distances
- Electron-nucleus rescaled distances
- Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords
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 |
rescale_factor_kappa_ee |
double |
The distance scaling factor |
rescale_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 rescaled distances |
ee_distance_rescaled_date |
uint64_t |
Last modification date of the electron-electron distances |
ee_distance_rescaled_deriv_e |
double[walk_num][4][num][num] |
Electron-electron rescaled distances derivatives |
ee_distance_rescaled_deriv_e_date |
uint64_t |
Last modification date of the electron-electron distance derivatives |
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 |
en_distance_rescaled_deriv_e |
double[walk_num][4][num][num] |
Electron-electron rescaled distances derivatives |
en_distance_rescaled_deriv_e_date |
uint64_t |
Last modification date of the electron-electron distance derivatives |
Data structure
typedef struct qmckl_electron_struct {
int64_t num;
int64_t up_num;
int64_t down_num;
int64_t walk_num;
double rescale_factor_kappa_ee;
double rescale_factor_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 ee_distance_rescaled_deriv_e_date;
int64_t en_distance_rescaled_date;
int64_t en_distance_rescaled_deriv_e_date;
double* coord_new;
double* coord_old;
double* ee_distance;
double* en_distance;
double* ee_distance_rescaled;
double* ee_distance_rescaled_deriv_e;
double* en_distance_rescaled;
double* en_distance_rescaled_deriv_e;
int32_t uninitialized;
bool provided;
} qmckl_electron_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_electron(qmckl_context context);qmckl_exit_code qmckl_init_electron(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->electron.uninitialized = (1 << 2) - 1;
/* Default values */
ctx->electron.rescale_factor_kappa_ee = 1.0;
ctx->electron.rescale_factor_kappa_en = 1.0;
return QMCKL_SUCCESS;
}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_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);
qmckl_exit_code qmckl_set_electron_rescale_factor_ee (qmckl_context context, const double kappa_ee);
qmckl_exit_code qmckl_set_electron_rescale_factor_en (qmckl_context context, const double kappa_en);#+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.
interface
integer(c_int32_t) function qmckl_set_electron_num(context, alpha, beta) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: alpha
integer (c_int64_t) , intent(in) , value :: beta
end function
end interface
interface
integer(c_int32_t) function qmckl_set_electron_walk_num(context, walk_num) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: walk_num
end function
end interfaceThe 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.
interface
integer(c_int32_t) function qmckl_set_electron_coord(context, transp, coord) bind(C)
use, intrinsic :: iso_c_binding
import
implicit none
integer (c_int64_t) , intent(in) , value :: context
character , intent(in) , value :: transp
double precision , intent(in) :: coord(*)
end function
end interfaceTest
/* 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 rescale_factor_kappa_ee = 1.0;
double rescale_factor_kappa_en = 1.0;
double nucl_rescale_factor_kappa = 1.0;
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]);
/* --- */
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 = 0.;
double k_en = 0.;
rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee);
assert(rc == QMCKL_SUCCESS);
assert(k_ee == 1.0);
rc = qmckl_get_electron_rescale_factor_en (context, &k_en);
assert(rc == QMCKL_SUCCESS);
assert(k_en == 1.0);
rc = qmckl_set_electron_rescale_factor_en(context, rescale_factor_kappa_en);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_electron_rescale_factor_ee(context, rescale_factor_kappa_ee);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_get_electron_rescale_factor_ee (context, &k_ee);
assert(rc == QMCKL_SUCCESS);
assert(k_ee == rescale_factor_kappa_ee);
rc = qmckl_get_electron_rescale_factor_en (context, &k_en);
assert(rc == QMCKL_SUCCESS);
assert(k_en == rescale_factor_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_fTest
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
ee_distance_rescaled stores the matrix of the rescaled distances between all
pairs of electrons:
\[ C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa \]
where \(C_{ij}\) is the matrix of electron-electron 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 | rescale_factor_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 rescaled distances |
integer function qmckl_compute_ee_distance_rescaled_f(context, elec_num, rescale_factor_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) :: rescale_factor_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, rescale_factor_kappa_ee)
if (info /= QMCKL_SUCCESS) then
exit
endif
end do
end function qmckl_compute_ee_distance_rescaled_fTest
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_rescaled);
// (e1,e2,w)
// (0,0,0) == 0.
assert(ee_distance_rescaled[0] == 0.);
// (1,0,0) == (0,1,0)
assert(ee_distance_rescaled[1] == ee_distance_rescaled[elec_num]);
// value of (1,0,0)
assert(fabs(ee_distance_rescaled[1]-0.9992169566605263) < 1.e-12);
// (0,0,1) == 0.
assert(ee_distance_rescaled[elec_num*elec_num] == 0.);
// (1,0,1) == (0,1,1)
assert(ee_distance_rescaled[elec_num*elec_num+1] == ee_distance_rescaled[elec_num*elec_num+elec_num]);
// value of (1,0,1)
assert(fabs(ee_distance_rescaled[elec_num*elec_num+1]-0.9985724058042633) < 1.e-12);Electron-electron rescaled distance gradients and laplacian with respect to electron coords
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 ee_distance_rescaled_deriv_e tensor. The
The first three elements of this three index tensor [4][num][num] gives the
derivatives in the x, y, and z directions $dx, dy, dz$ and the last index
gives the Laplacian $\partial x^2 + \partial y^2 + \partial z^2$.
Get
qmckl_exit_code qmckl_get_electron_ee_distance_rescaled_deriv_e(qmckl_context context, double* const distance_rescaled_deriv_e);Compute
| qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons |
| double | rescale_factor_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_deriv_e[walk_num][4][elec_num][elec_num] | out | Electron-electron rescaled distance derivatives |
integer function qmckl_compute_ee_distance_rescaled_deriv_e_f(context, elec_num, rescale_factor_kappa_ee, walk_num, &
coord, ee_distance_rescaled_deriv_e) &
result(info)
use qmckl
implicit none
integer(qmckl_context), intent(in) :: context
integer*8 , intent(in) :: elec_num
double precision , intent(in) :: rescale_factor_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_deriv_e(4,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_deriv_e(context, 'T', 'T', elec_num, elec_num, &
coord(1,1,k), elec_num, &
coord(1,1,k), elec_num, &
ee_distance_rescaled_deriv_e(1,1,1,k), elec_num, rescale_factor_kappa_ee)
if (info /= QMCKL_SUCCESS) then
exit
endif
end do
end function qmckl_compute_ee_distance_rescaled_deriv_e_fTest
assert(qmckl_electron_provided(context));
double ee_distance_rescaled_deriv_e[4 * walk_num * elec_num * elec_num];
rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescaled_deriv_e);
// 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_fTest
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_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
en_distance_rescaled stores the matrix of the rescaled distances between
electrons and nucleii.
\[ C_{ij} = \left( 1 - \exp{-\kappa C_{ij}}\right)/\kappa \]
where \(C_{ij}\) is the matrix of electron-nucleus 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 | rescale_factor_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, rescale_factor_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) :: rescale_factor_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 (rescale_factor_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, rescale_factor_kappa_en)
if (info /= QMCKL_SUCCESS) then
exit
endif
end do
end function qmckl_compute_en_distance_rescaled_fTest
assert(qmckl_electron_provided(context));
rc = qmckl_set_nucleus_num (context, nucl_num);
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_rescaled[0][0][0]));
assert (rc == QMCKL_SUCCESS);
// (e,n,w) in Fortran notation
// (1,1,1)
assert(fabs(en_distance_rescaled[0][0][0] - 0.9994721712909764) < 1.e-12);
// (1,2,1)
assert(fabs(en_distance_rescaled[0][1][0] - 0.9998448354439821) < 1.e-12);
// (2,1,1)
assert(fabs(en_distance_rescaled[0][0][1] - 0.9752498074577688) < 1.e-12);
// (1,1,2)
assert(fabs(en_distance_rescaled[1][0][0] - 0.9970444172399963) < 1.e-12);
// (1,2,2)
assert(fabs(en_distance_rescaled[1][1][0] - 0.9991586325813303) < 1.e-12);
// (2,1,2)
assert(fabs(en_distance_rescaled[1][0][1] - 0.9584331688679852) < 1.e-12);Electron-nucleus rescaled distance gradients and laplacian with respect to electron coords
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 en_distance_rescaled_deriv_e tensor. The
The first three elements of this three index tensor [4][num][num] gives the
derivatives in the x, y, and z directions $dx, dy, dz$ and the last index
gives the Laplacian $\partial x^2 + \partial y^2 + \partial z^2$.
Get
qmckl_exit_code qmckl_get_electron_en_distance_rescaled_deriv_e(qmckl_context context, double* distance_rescaled_deriv_e);Compute
| qmckl_context | context | in | Global state |
| int64_t | elec_num | in | Number of electrons |
| int64_t | nucl_num | in | Number of nuclei |
| double | rescale_factor_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_deriv_e_date[walk_num][4][nucl_num][elec_num] | out | Electron-nucleus distance derivatives |
integer function qmckl_compute_en_distance_rescaled_deriv_e_f(context, elec_num, nucl_num, &
rescale_factor_kappa_en, walk_num, elec_coord, &
nucl_coord, en_distance_rescaled_deriv_e) &
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) :: rescale_factor_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_deriv_e(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 (rescale_factor_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_deriv_e(context, 'T', 'T', elec_num, nucl_num, &
elec_coord(1,1,k), elec_num, &
nucl_coord, nucl_num, &
en_distance_rescaled_deriv_e(1,1,k), elec_num, rescale_factor_kappa_en)
if (info /= QMCKL_SUCCESS) then
exit
endif
end do
end function qmckl_compute_en_distance_rescaled_deriv_e_fTest
assert(qmckl_electron_provided(context));
rc = qmckl_set_nucleus_num (context, nucl_num);
assert(rc == QMCKL_SUCCESS);
rc = qmckl_set_nucleus_rescale_factor (context, nucl_rescale_factor_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_deriv_e[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]));
assert (rc == QMCKL_SUCCESS);
// TODO: check exact values
//// (e,n,w) in Fortran notation
//// (1,1,1)
//assert(fabs(en_distance_rescaled[0][0][0] - 7.546738741619978) < 1.e-12);
//
//// (1,2,1)
//assert(fabs(en_distance_rescaled[0][1][0] - 8.77102435246984) < 1.e-12);
//
//// (2,1,1)
//assert(fabs(en_distance_rescaled[0][0][1] - 3.698922010513608) < 1.e-12);
//
//// (1,1,2)
//assert(fabs(en_distance_rescaled[1][0][0] - 5.824059436060509) < 1.e-12);
//
//// (1,2,2)
//assert(fabs(en_distance_rescaled[1][1][0] - 7.080482110317645) < 1.e-12);
//
//// (2,1,2)
//assert(fabs(en_distance_rescaled[1][0][1] - 3.1804527583077356) < 1.e-12);