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Finished adding all rescaled distances. Need to add tests. #15

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vijay gopal chilkuri 2021-05-26 13:03:54 +05:30
parent c02d8871d8
commit 7f9117434d
1 changed files with 235 additions and 0 deletions
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org/qmckl_electron.org
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@ -1009,6 +1009,241 @@ assert(fabs(ee_distance[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);
#+end_src #+end_src
** Electron-electron rescaled distances
*** Get
#+begin_src c :comments org :tangle (eval h_func) :noweb yes
qmckl_exit_code qmckl_get_electron_ee_distance_rescaled(qmckl_context context, double* const distance_rescaled);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_get_electron_ee_distance_rescaled(qmckl_context context, double* const distance_rescaled)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_exit_code rc;
rc = qmckl_provide_ee_distance_rescaled(context);
if (rc != QMCKL_SUCCESS) return rc;
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
size_t sze = ctx->electron.num * ctx->electron.num * ctx->electron.walk_num;
memcpy(distance_rescaled, ctx->electron.ee_distance_rescaled, sze * sizeof(double));
return QMCKL_SUCCESS;
}
#+end_src
*** Provide :noexport:
#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context);
#+end_src
#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
qmckl_exit_code qmckl_provide_ee_distance_rescaled(qmckl_context context)
{
if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
return QMCKL_NULL_CONTEXT;
}
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL);
/* Compute if necessary */
if (ctx->electron.coord_new_date > ctx->electron.ee_distance_rescaled_date) {
/* Allocate array */
if (ctx->electron.ee_distance_rescaled == NULL) {
qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
mem_info.size = ctx->electron.num * ctx->electron.num *
ctx->electron.walk_num * sizeof(double);
double* ee_distance_rescaled = (double*) qmckl_malloc(context, mem_info);
if (ee_distance_rescaled == NULL) {
return qmckl_failwith( context,
QMCKL_ALLOCATION_FAILED,
"qmckl_ee_distance_rescaled",
NULL);
}
ctx->electron.ee_distance_rescaled = ee_distance_rescaled;
}
qmckl_exit_code rc =
qmckl_compute_ee_distance_rescaled(context,
ctx->electron.num,
ctx->electron.kappa_en,
ctx->electron.walk_num,
ctx->electron.coord_new,
ctx->electron.ee_distance_rescaled);
if (rc != QMCKL_SUCCESS) {
return rc;
}
ctx->electron.ee_distance_rescaled_date = ctx->date;
}
return QMCKL_SUCCESS;
}
#+end_src
*** Compute
:PROPERTIES:
:Name: qmckl_compute_ee_distance_rescaled
:CRetType: qmckl_exit_code
:FRetType: qmckl_exit_code
:END:
#+NAME: qmckl_ee_distance_rescaled_args
| 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 |
#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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
#+end_src
#+begin_src c :tangle (eval h_private_func) :comments org :exports none
qmckl_exit_code qmckl_compute_ee_distance_rescaled (
const qmckl_context context,
const int64_t elec_num,
const double kappa_ee,
const int64_t walk_num,
const double* coord,
double* const ee_distance_rescaled );
#+end_src
#+CALL: generate_c_interface(table=qmckl_ee_distance_rescaled_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
#+RESULTS:
#+begin_src f90 :tangle (eval f) :comments org :exports none
integer(c_int32_t) function qmckl_compute_ee_distance_rescaled &
(context, elec_num, kappa_ee, walk_num, coord, ee_distance_rescaled) &
bind(C) result(info)
use, intrinsic :: iso_c_binding
implicit none
integer (c_int64_t) , intent(in) , value :: context
integer (c_int64_t) , intent(in) , value :: elec_num
real (c_double ) , intent(in) , value :: kappa_ee
integer (c_int64_t) , intent(in) , value :: walk_num
real (c_double ) , intent(in) :: coord(elec_num,3,walk_num)
real (c_double ) , intent(out) :: ee_distance_rescaled(elec_num,elec_num,walk_num)
integer(c_int32_t), external :: qmckl_compute_ee_distance_rescaled_f
info = qmckl_compute_ee_distance_rescaled_f &
(context, elec_num, kappa_ee, walk_num, coord, ee_distance_rescaled)
end function qmckl_compute_ee_distance_rescaled
#+end_src
*** Test
#+begin_src python :results output :exports none
import numpy as np
elec_1_w1 = np.array( [ -2.26995253563, -5.15737533569, -2.22940072417 ])
elec_2_w1 = np.array( [ 3.51983380318, -1.08717381954, -1.19617708027 ])
elec_1_w2 = np.array( [ -2.34410619736, -3.20016115904, -1.53496759012 ])
elec_2_w2 = np.array( [ 3.17996025085, -1.40260577202, 1.49473607540 ])
print ( "[0][0][0] : ", np.linalg.norm(elec_1_w1-elec_1_w1) )
print ( "[0][1][0] : ", np.linalg.norm(elec_1_w1-elec_2_w1) )
print ( "[1][0][0] : ", np.linalg.norm(elec_2_w1-elec_1_w1) )
print ( "[0][0][1] : ", np.linalg.norm(elec_1_w2-elec_1_w2) )
print ( "[0][1][1] : ", np.linalg.norm(elec_1_w2-elec_2_w2) )
print ( "[1][0][1] : ", np.linalg.norm(elec_2_w2-elec_1_w2) )
#+end_src
#+RESULTS:
: [0][0][0] : 0.0
: [0][1][0] : 7.152322512964209
: [1][0][0] : 7.152322512964209
: [0][0][1] : 0.0
: [0][1][1] : 6.5517646321055665
: [1][0][1] : 6.5517646321055665
#+begin_src c :tangle (eval c_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);
#+end_src
** Electron-nucleus distances ** Electron-nucleus distances
*** Get *** Get