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https://github.com/TREX-CoE/qmckl.git
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Added factor_een. #22
This commit is contained in:
vijay gopal chilkuri
parent
e0a291d4a7
commit
55ac5b3787
@ -3641,7 +3641,7 @@ qmckl_exit_code qmckl_provide_lkpm_combined_index(qmckl_context context)
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if (ctx->jastrow.lkpm_combined_index == 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->jastrow.dim_cord_vect * sizeof(double);
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mem_info.size = 4 * ctx->jastrow.dim_cord_vect * sizeof(int64_t);
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int64_t* lkpm_combined_index = (int64_t*) qmckl_malloc(context, mem_info);
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if (lkpm_combined_index == NULL) {
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@ -3904,7 +3904,7 @@ integer function qmckl_compute_lkpm_combined_index_f(context, cord_num, dim_cord
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integer(qmckl_context), intent(in) :: context
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integer*8 , intent(in) :: cord_num
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integer*8 , intent(in) :: dim_cord_vect
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double precision , intent(out) :: lkpm_combined_index(dim_cord_vect,4)
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integer*8 , intent(out) :: lkpm_combined_index(dim_cord_vect, 4)
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double precision :: x
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integer*8 :: i, a, k, l, kk, p, lmax, m
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@ -3937,10 +3937,10 @@ integer function qmckl_compute_lkpm_combined_index_f(context, cord_num, dim_cord
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if (iand(p - k - l, 1) .eq. 1) cycle
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m = (p - k - l)/2
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kk = kk + 1
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lkpm_combined_index(1, kk) = l
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lkpm_combined_index(2, kk) = k
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lkpm_combined_index(3, kk) = p
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lkpm_combined_index(4, kk) = m
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lkpm_combined_index(kk, 1) = l
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lkpm_combined_index(kk, 2) = k
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lkpm_combined_index(kk, 3) = p
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lkpm_combined_index(kk, 4) = m
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end do
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end do
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end do
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@ -3983,7 +3983,7 @@ end function qmckl_compute_lkpm_combined_index_f
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end function qmckl_compute_lkpm_combined_index
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#+end_src
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*** Test
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#+begin_src python :results output :exports none :noweb yes
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@ -4045,6 +4045,389 @@ assert(qmckl_electron_provided(context));
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#+end_src
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** Electron-electron-nucleus Jastrow \(f_{een}\)
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Calculate the electron-electron-nuclear three-body jastrow component ~factor_een~
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using the above prepared tables.
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TODO: write equations.
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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_jastrow_factor_een(qmckl_context context, double* const factor_een);
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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_jastrow_factor_een(qmckl_context context, double* const factor_een)
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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_factor_een(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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int64_t sze = ctx->electron.walk_num * ctx->electron.num;
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memcpy(factor_een, ctx->jastrow.factor_een, 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_factor_een(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_factor_een(qmckl_context context)
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{
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qmckl_exit_code rc;
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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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/* Check if en rescaled distance is provided */
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rc = qmckl_provide_een_rescaled_e(context);
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if(rc != QMCKL_SUCCESS) return rc;
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/* Check if en rescaled distance derivatives is provided */
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rc = qmckl_provide_een_rescaled_n(context);
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if(rc != QMCKL_SUCCESS) return rc;
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/* Check if en rescaled distance derivatives is provided */
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rc = qmckl_provide_cord_vect_full(context);
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if(rc != QMCKL_SUCCESS) return rc;
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/* Check if en rescaled distance derivatives is provided */
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rc = qmckl_provide_lkpm_combined_index(context);
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if(rc != QMCKL_SUCCESS) return rc;
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/* Compute if necessary */
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if (ctx->date > ctx->jastrow.factor_een_date) {
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/* Allocate array */
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if (ctx->jastrow.factor_een == NULL) {
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qmckl_memory_info_struct mem_info = qmckl_memory_info_struct_zero;
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mem_info.size = ctx->electron.walk_num * sizeof(double);
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double* factor_een = (double*) qmckl_malloc(context, mem_info);
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if (factor_een == NULL) {
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return qmckl_failwith( context,
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QMCKL_ALLOCATION_FAILED,
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"qmckl_provide_factor_een",
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NULL);
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}
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ctx->jastrow.factor_een = factor_een;
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}
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qmckl_exit_code rc =
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qmckl_compute_factor_een(context,
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ctx->electron.walk_num,
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ctx->electron.num,
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ctx->nucleus.num,
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ctx->jastrow.cord_num,
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ctx->jastrow.dim_cord_vect,
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ctx->jastrow.cord_vect_full,
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ctx->jastrow.lkpm_combined_index,
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ctx->jastrow.een_rescaled_e,
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ctx->jastrow.een_rescaled_n,
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ctx->jastrow.factor_een);
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if (rc != QMCKL_SUCCESS) {
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return rc;
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}
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ctx->jastrow.factor_en_deriv_e_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_factor_een
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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_factor_een_args
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| qmckl_context | context | in | Global state |
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| int64_t | walk_num | in | Number of walkers |
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| int64_t | elec_num | in | Number of electrons |
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| int64_t | nucl_num | in | Number of nucleii |
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| int64_t | cord_num | in | order of polynomials |
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| int64_t | dim_cord_vect | in | dimension of full coefficient vector |
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| double | cord_vect_full[dim_cord_vect][nucl_num] | in | full coefficient vector |
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| int64_t | lkpm_combined_index[4][dim_cord_vect] | in | combined indices |
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| double | een_rescaled_e[walk_num][elec_num][elec_num][0:cord_num] | in | Electron-nucleus rescaled |
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| double | een_rescaled_n[walk_num][elec_num][nucl_num][0:cord_num] | in | Electron-nucleus rescaled factor |
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| double | factor_een[walk_num] | out | Electron-nucleus jastrow |
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#+begin_src f90 :comments org :tangle (eval f) :noweb yes
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integer function qmckl_compute_factor_een_f(context, walk_num, elec_num, nucl_num, cord_num, dim_cord_vect, &
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cord_vect_full, lkpm_combined_index, &
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een_rescaled_e, een_rescaled_n, factor_een) &
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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) :: walk_num, elec_num, cord_num, nucl_num, dim_cord_vect
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integer*8 , intent(in) :: lkpm_combined_index(4,dim_cord_vect)
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double precision , intent(in) :: cord_vect_full(dim_cord_vect, nucl_num)
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double precision , intent(in) :: een_rescaled_e(walk_num, elec_num, elec_num, 0:cord_num)
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double precision , intent(in) :: een_rescaled_n(walk_num, elec_num, nucl_num, 0:cord_num)
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double precision , intent(out) :: factor_een(walk_num)
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integer*8 :: i, a, j, l, k, p, m, n, nw
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double precision :: accu, accu2, cn
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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 (walk_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 (elec_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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if (nucl_num <= 0) then
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info = QMCKL_INVALID_ARG_4
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return
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endif
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if (cord_num <= 0) then
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info = QMCKL_INVALID_ARG_5
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return
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endif
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factor_een = 0.0d0
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do nw =1, walk_num
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do n = 1, dim_cord_vect
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l = lkpm_combined_index(1, n)
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k = lkpm_combined_index(2, n)
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p = lkpm_combined_index(3, n)
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m = lkpm_combined_index(4, n)
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do a = 1, nucl_num
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accu2 = 0.0d0
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cn = cord_vect_full(n, a)
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do j = 1, elec_num
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accu = 0.0d0
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do i = 1, elec_num
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accu = accu + een_rescaled_e(nw, i, j, k) * &
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een_rescaled_n(nw, i, a, m)
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end do
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accu2 = accu2 + accu * een_rescaled_n(nw, j, a, m + l)
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end do
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factor_een(nw) = factor_een(nw) + accu2 + cn
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end do
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end do
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end do
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end function qmckl_compute_factor_een_f
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#+end_src
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#+CALL: generate_c_header(table=qmckl_factor_een_args,rettyp=get_value("CRetType"),fname=get_value("Name"))
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#+RESULTS:
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#+begin_src c :tangle (eval h_func) :comments org
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qmckl_exit_code qmckl_compute_factor_een (
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const qmckl_context context,
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const int64_t walk_num,
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const int64_t elec_num,
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const int64_t nucl_num,
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const int64_t cord_num,
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const int64_t dim_cord_vect,
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const double* cord_vect_full,
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const int64_t* lkpm_combined_index,
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const double* een_rescaled_e,
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const double* een_rescaled_n,
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double* const factor_een );
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#+end_src
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#+CALL: generate_c_interface(table=qmckl_factor_een_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_factor_een &
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(context, &
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walk_num, &
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elec_num, &
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nucl_num, &
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cord_num, &
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dim_cord_vect, &
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cord_vect_full, &
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lkpm_combined_index, &
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een_rescaled_e, &
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een_rescaled_n, &
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factor_een) &
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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 :: walk_num
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integer (c_int64_t) , intent(in) , value :: elec_num
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integer (c_int64_t) , intent(in) , value :: nucl_num
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integer (c_int64_t) , intent(in) , value :: cord_num
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integer (c_int64_t) , intent(in) , value :: dim_cord_vect
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real (c_double ) , intent(in) :: cord_vect_full(nucl_num,dim_cord_vect)
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integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_cord_vect,4)
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real (c_double ) , intent(in) :: een_rescaled_e(0:cord_num,elec_num,elec_num,walk_num)
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real (c_double ) , intent(in) :: een_rescaled_n(0:cord_num,nucl_num,elec_num,walk_num)
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real (c_double ) , intent(out) :: factor_een(walk_num)
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integer(c_int32_t), external :: qmckl_compute_factor_een_f
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info = qmckl_compute_factor_een_f &
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(context, &
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walk_num, &
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elec_num, &
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nucl_num, &
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cord_num, &
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dim_cord_vect, &
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cord_vect_full, &
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lkpm_combined_index, &
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een_rescaled_e, &
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een_rescaled_n, &
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factor_een)
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end function qmckl_compute_factor_een
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#+end_src
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*** Test
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#+begin_src python :results output :exports none :noweb yes
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import numpy as np
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<<jastrow_data>>
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kappa = 1.0
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elec_coord = np.array(elec_coord)[0]
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nucl_coord = np.array(nucl_coord)
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elnuc_dist = np.zeros(shape=(elec_num, nucl_num),dtype=float)
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for i in range(elec_num):
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for j in range(nucl_num):
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elnuc_dist[i, j] = np.linalg.norm(elec_coord[i] - nucl_coord[:,j])
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elnuc_dist_deriv_e = np.zeros(shape=(4, elec_num, nucl_num),dtype=float)
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for a in range(nucl_num):
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for i in range(elec_num):
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rij_inv = 1.0 / elnuc_dist[i, a]
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for ii in range(3):
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elnuc_dist_deriv_e[ii, i, a] = (elec_coord[i][ii] - nucl_coord[ii][a]) * rij_inv
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elnuc_dist_deriv_e[3, i, a] = 2.0 * rij_inv
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en_distance_rescaled_deriv_e = np.zeros(shape=(4,elec_num,nucl_num),dtype=float)
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for a in range(nucl_num):
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for i in range(elec_num):
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f = 1.0 - kappa * en_distance_rescaled[i][a]
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for ii in range(4):
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en_distance_rescaled_deriv_e[ii][i][a] = elnuc_dist_deriv_e[ii][i][a]
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en_distance_rescaled_deriv_e[3][i][a] = en_distance_rescaled_deriv_e[3][i][a] + \
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(-kappa * en_distance_rescaled_deriv_e[0][i][a] * en_distance_rescaled_deriv_e[0][i][a]) + \
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(-kappa * en_distance_rescaled_deriv_e[1][i][a] * en_distance_rescaled_deriv_e[1][i][a]) + \
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(-kappa * en_distance_rescaled_deriv_e[2][i][a] * en_distance_rescaled_deriv_e[2][i][a])
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for ii in range(4):
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en_distance_rescaled_deriv_e[ii][i][a] = en_distance_rescaled_deriv_e[ii][i][a] * f
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third = 1.0 / 3.0
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factor_en_deriv_e = np.zeros(shape=(4,elec_num),dtype=float)
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dx = np.zeros(shape=(4),dtype=float)
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pow_ser_g = np.zeros(shape=(3),dtype=float)
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for a in range(nucl_num):
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for i in range(elec_num):
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x = en_distance_rescaled[i][a]
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if abs(x) < 1e-18:
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continue
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pow_ser_g = np.zeros(shape=(3),dtype=float)
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den = 1.0 + aord_vector[1][type_nucl_vector[a]-1] * x
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invden = 1.0 / den
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invden2 = invden * invden
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invden3 = invden2 * invden
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xinv = 1.0 / (x + 1.0E-18)
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for ii in range(4):
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dx[ii] = en_distance_rescaled_deriv_e[ii][i][a]
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lap1 = 0.0
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lap2 = 0.0
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lap3 = 0.0
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for ii in range(3):
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x = en_distance_rescaled[i][a]
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if x < 1e-18:
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continue
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for p in range(2,aord_num+1):
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y = p * aord_vector[(p-1) + 1][type_nucl_vector[a]-1] * x
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pow_ser_g[ii] = pow_ser_g[ii] + y * dx[ii]
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lap1 = lap1 + (p - 1) * y * xinv * dx[ii] * dx[ii]
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lap2 = lap2 + y
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x = x * en_distance_rescaled[i][a]
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lap3 = lap3 - 2.0 * aord_vector[1][type_nucl_vector[a]-1] * dx[ii] * dx[ii]
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factor_en_deriv_e[ii][i] = factor_en_deriv_e[ii][i] + aord_vector[0][type_nucl_vector[a]-1] * \
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dx[ii] * invden2 + pow_ser_g[ii]
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ii = 3
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||||
lap2 = lap2 * dx[ii] * third
|
||||
lap3 = lap3 + den * dx[ii]
|
||||
lap3 = lap3 * (aord_vector[0][type_nucl_vector[a]-1] * invden3)
|
||||
factor_en_deriv_e[ii][i] = factor_en_deriv_e[ii][i] + lap1 + lap2 + lap3
|
||||
|
||||
print("factor_en_deriv_e[0][0]:",factor_en_deriv_e[0][0])
|
||||
print("factor_en_deriv_e[1][0]:",factor_en_deriv_e[1][0])
|
||||
print("factor_en_deriv_e[2][0]:",factor_en_deriv_e[2][0])
|
||||
print("factor_en_deriv_e[3][0]:",factor_en_deriv_e[3][0])
|
||||
|
||||
|
||||
#+end_src
|
||||
|
||||
#+RESULTS:
|
||||
: factor_en_deriv_e[0][0]: 0.11609919541763383
|
||||
: factor_en_deriv_e[1][0]: -0.23301394780804574
|
||||
: factor_en_deriv_e[2][0]: 0.17548337641865783
|
||||
: factor_en_deriv_e[3][0]: -0.9667363412285741
|
||||
|
||||
|
||||
#+begin_src c :tangle (eval c_test)
|
||||
/* Check if Jastrow is properly initialized */
|
||||
assert(qmckl_jastrow_provided(context));
|
||||
|
||||
// calculate factor_en_deriv_e
|
||||
double factor_een[walk_num];
|
||||
rc = qmckl_get_jastrow_factor_een(context, &(factor_een[0]));
|
||||
|
||||
//// check factor_en_deriv_e
|
||||
//assert(fabs(factor_en_deriv_e[0][0][0]-0.11609919541763383) < 1.e-12);
|
||||
//assert(fabs(factor_en_deriv_e[0][1][0]+0.23301394780804574) < 1.e-12);
|
||||
//assert(fabs(factor_en_deriv_e[0][2][0]-0.17548337641865783) < 1.e-12);
|
||||
//assert(fabs(factor_en_deriv_e[0][3][0]+0.9667363412285741 ) < 1.e-12);
|
||||
|
||||
#+end_src
|
||||
|
||||
* End of files :noexport:
|
||||
|
||||
#+begin_src c :tangle (eval h_private_type)
|
||||
|
||||
Loading…
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Reference in New Issue
Block a user