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First a function to take the derivative vs e coords. #17
This commit is contained in:
vijay gopal chilkuri
parent
59f284d765
commit
55d749f5c6
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@ -960,7 +960,7 @@ qmckl_exit_code qmckl_compute_ee_distance (
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#+end_src
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#+end_src
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*** Test
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*** Test
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#+begin_src python :results output :exports none
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#+begin_src python :results output :exports none
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import numpy as np
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import numpy as np
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@ -1258,6 +1258,222 @@ rc = qmckl_get_electron_ee_distance_rescaled(context, ee_distance);
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derivatives in the x, y, and z directions $dx, dy, dz$ and the last index
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derivatives in the x, y, and z directions $dx, dy, dz$ and the last index
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gives the Laplacian $\partial x^2 + \partial y^2 + \partial z^2$.
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gives the Laplacian $\partial x^2 + \partial y^2 + \partial z^2$.
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*** Get
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#+begin_src c :comments org :tangle (eval h_func) :noweb yes
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qmckl_exit_code qmckl_get_electron_ee_distance_rescaled_deriv_e(qmckl_context context, double* const distance_rescaled_deriv_e);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_get_electron_ee_distance_rescaled_deriv_e(qmckl_context context, double* const distance_rescaled_deriv_e)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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}
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qmckl_exit_code rc;
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rc = qmckl_provide_ee_distance_rescaled_deriv_e(context);
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if (rc != QMCKL_SUCCESS) return rc;
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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size_t sze = 4 * ctx->electron.num * ctx->electron.num * ctx->electron.walk_num;
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memcpy(distance_rescaled_deriv_e, ctx->electron.ee_distance_rescaled_deriv_e, sze * sizeof(double));
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return QMCKL_SUCCESS;
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}
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#+end_src
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*** Provide :noexport:
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#+begin_src c :comments org :tangle (eval h_private_func) :noweb yes :exports none
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qmckl_exit_code qmckl_provide_ee_distance_rescaled_deriv_e(qmckl_context context);
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#+end_src
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#+begin_src c :comments org :tangle (eval c) :noweb yes :exports none
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qmckl_exit_code qmckl_provide_ee_distance_rescaled_deriv_e(qmckl_context context)
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{
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if (qmckl_context_check(context) == QMCKL_NULL_CONTEXT) {
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return QMCKL_NULL_CONTEXT;
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}
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qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
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assert (ctx != NULL);
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/* Compute if necessary */
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if (ctx->electron.coord_new_date > ctx->electron.ee_distance_rescaled_deriv_e_date) {
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/* Allocate array */
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if (ctx->electron.ee_distance_rescaled_deriv_e == NULL) {
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = 4 * ctx->electron.num * ctx->electron.num *
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ctx->electron.walk_num * sizeof(double);
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double* ee_distance_rescaled_deriv_e = (double*) qmckl_malloc(context, mem_info);
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if (ee_distance_rescaled_deriv_e == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_ee_distance_rescaled_deriv_e",
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NULL);
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}
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ctx->electron.ee_distance_rescaled_deriv_e = ee_distance_rescaled_deriv_e;
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}
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qmckl_exit_code rc =
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qmckl_compute_ee_distance_rescaled_deriv_e(context,
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ctx->electron.num,
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ctx->electron.rescale_factor_kappa_en,
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ctx->electron.walk_num,
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ctx->electron.coord_new,
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ctx->electron.ee_distance_rescaled_deriv_e);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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ctx->electron.ee_distance_rescaled_date = ctx->date;
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}
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return QMCKL_SUCCESS;
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}
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#+end_src
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*** Compute
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:PROPERTIES:
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:Name: qmckl_compute_ee_distance_rescaled_deriv_e
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:CRetType: qmckl_exit_code
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:FRetType: qmckl_exit_code
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:END:
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#+NAME: qmckl_ee_distance_rescaled__deriv_eargs
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| qmckl_context | context | in | Global state |
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| int64_t | elec_num | in | Number of electrons |
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| double | rescale_factor_kappa_ee | in | Factor to rescale ee distances |
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| int64_t | walk_num | in | Number of walkers |
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| double | coord[walk_num][3][elec_num] | in | Electron coordinates |
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| double | ee_distance_deriv_e[walk_num][4][elec_num][elec_num] | out | Electron-electron rescaled distance derivatives |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_ee_distance_rescaled_deriv_e_f(context, elec_num, rescale_factor_kappa_ee, walk_num, &
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coord, ee_distance_rescaled_deriv_e) &
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result(info)
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use qmckl
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implicit none
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integer(qmckl_context), intent(in) :: context
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integer*8 , intent(in) :: elec_num
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double precision , intent(in) :: rescale_factor_kappa_ee
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integer*8 , intent(in) :: walk_num
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double precision , intent(in) :: coord(elec_num,3,walk_num)
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double precision , intent(out) :: ee_distance_rescaled_deriv_e(4,elec_num,elec_num,walk_num)
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integer*8 :: k
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info = QMCKL_SUCCESS
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if (context == QMCKL_NULL_CONTEXT) then
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info = QMCKL_INVALID_CONTEXT
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return
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endif
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if (elec_num <= 0) then
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info = QMCKL_INVALID_ARG_2
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return
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endif
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if (walk_num <= 0) then
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info = QMCKL_INVALID_ARG_3
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return
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endif
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do k=1,walk_num
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info = qmckl_distance_rescaled_deriv_e(context, 'T', 'T', elec_num, elec_num, &
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coord(1,1,k), elec_num, &
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coord(1,1,k), elec_num, &
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ee_distance_rescaled_deriv_e(1,1,1,k), elec_num, rescale_factor_kappa_ee)
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if (info /= QMCKL_SUCCESS) then
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exit
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endif
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end do
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end function qmckl_compute_ee_distance_rescaled_deriv_e_f
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#+end_src
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#+begin_src c :tangle (eval h_private_func) :comments org :exports none
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qmckl_exit_code qmckl_compute_ee_distance_rescaled_deriv_e (
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const qmckl_context context,
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const int64_t elec_num,
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const double rescale_factor_kappa_ee,
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const int64_t walk_num,
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const double* coord,
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double* const ee_distance_rescaled_deriv_e );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_ee_distance_rescaled_deriv_e_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src f90 :tangle (eval f) :comments org :exports none
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integer(c_int32_t) function qmckl_compute_ee_distance_rescaled_deriv_e &
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(context, elec_num, rescale_factor_kappa_ee, walk_num, coord, ee_distance_rescaled_deriv_e) &
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bind(C) result(info)
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use, intrinsic :: iso_c_binding
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implicit none
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integer (c_int64_t) , intent(in) , value :: context
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integer (c_int64_t) , intent(in) , value :: elec_num
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real (c_double ) , intent(in) , value :: rescale_factor_kappa_ee
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integer (c_int64_t) , intent(in) , value :: walk_num
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real (c_double ) , intent(in) :: coord(elec_num,3,walk_num)
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real (c_double ) , intent(out) :: ee_distance_rescaled_deriv_e(4,elec_num,elec_num,walk_num)
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integer(c_int32_t), external :: qmckl_compute_ee_distance_rescaled_deriv_e_f
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info = qmckl_compute_ee_distance_rescaled_deriv_e_f &
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(context, elec_num, rescale_factor_kappa_ee, walk_num, coord, ee_distance_rescaled_deriv_e)
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end function qmckl_compute_ee_distance_rescaled_deriv_e
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#+end_src
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*** Test
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#+begin_src python :results output :exports none
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import numpy as np
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# TODO
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#+end_src
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#+begin_src c :tangle (eval c_test)
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assert(qmckl_electron_provided(context));
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double ee_distance_rescaled_deriv_e[4 * walk_num * elec_num * elec_num];
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rc = qmckl_get_electron_ee_distance_rescaled_deriv_e(context, ee_distance_rescaled_deriv_e);
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// TODO: Get exact values
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//// (e1,e2,w)
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//// (0,0,0) == 0.
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//assert(ee_distance[0] == 0.);
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//
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//// (1,0,0) == (0,1,0)
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//assert(ee_distance[1] == ee_distance[elec_num]);
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//
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//// value of (1,0,0)
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//assert(fabs(ee_distance[1]-7.152322512964209) < 1.e-12);
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//
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//// (0,0,1) == 0.
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//assert(ee_distance[elec_num*elec_num] == 0.);
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//
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//// (1,0,1) == (0,1,1)
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//assert(ee_distance[elec_num*elec_num+1] == ee_distance[elec_num*elec_num+elec_num]);
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//
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//// value of (1,0,1)
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//assert(fabs(ee_distance[elec_num*elec_num+1]-6.5517646321055665) < 1.e-12);
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#+end_src
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** Electron-nucleus distances
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** Electron-nucleus distances
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