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cleanup 2

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This commit is contained in:
Emiel Slootman 2024-12-12 10:25:34 +01:00
parent a5559fc3ba
commit 0ee0040393
1 changed files with 1 additions and 9 deletions
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org/qmckl_forces.org
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@ -2379,10 +2379,6 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een(qmckl_context context)
if (ctx->jastrow_champ.cord_num > 0) {
/* Check if en rescaled distance is provided */
rc = qmckl_provide_een_rescaled_e(context);
if(rc != QMCKL_SUCCESS) return rc;
/* Check if en rescaled distance derivatives is provided */
rc = qmckl_provide_een_rescaled_n(context);
if(rc != QMCKL_SUCCESS) return rc;
@ -2451,7 +2447,6 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een(qmckl_context context)
ctx->jastrow_champ.dim_c_vector,
ctx->jastrow_champ.c_vector_full,
ctx->jastrow_champ.lkpm_combined_index,
ctx->jastrow_champ.een_rescaled_e,
ctx->jastrow_champ.een_rescaled_n,
ctx->jastrow_champ.een_rescaled_n_gl,
ctx->jastrow_champ.tmp_c,
@ -2487,7 +2482,6 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een(qmckl_context context)
| ~dim_c_vector~ | ~int64_t~ | in | dimension of full coefficient vector |
| ~c_vector_full~ | ~double[dim_c_vector][nucl_num]~ | in | full coefficient vector |
| ~lkpm_combined_index~ | ~int64_t[4][dim_c_vector]~ | in | combined indices |
| ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-nucleus rescaled |
| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
| ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Electron-nucleus rescaled factor |
| ~tmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][nucl_num][elec_num]~ | in | vector of non-zero coefficients |
@ -2498,7 +2492,7 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een(qmckl_context context)
integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een( &
context, walk_num, elec_num, nucl_num, cord_num,&
dim_c_vector, c_vector_full, lkpm_combined_index, &
een_rescaled_e, een_rescaled_n, een_rescaled_n_gl, tmp_c, forces_tmp_c,forces_jastrow_een) &
een_rescaled_n, een_rescaled_n_gl, tmp_c, forces_tmp_c,forces_jastrow_een) &
result(info) bind(C)
use, intrinsic :: iso_c_binding
use qmckl
@ -2507,7 +2501,6 @@ integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een( &
integer (c_int64_t) , intent(in), value :: walk_num, elec_num, cord_num, nucl_num, dim_c_vector
integer (c_int64_t) , intent(in) :: lkpm_combined_index(dim_c_vector,4)
real (c_double ) , intent(in) :: c_vector_full(nucl_num, dim_c_vector)
real (c_double ) , intent(in) :: een_rescaled_e(elec_num, elec_num, 0:cord_num, walk_num)
real (c_double ) , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
real (c_double ) , intent(in) :: een_rescaled_n_gl(elec_num, 4, nucl_num, 0:cord_num, walk_num)
real (c_double ) , intent(in) :: tmp_c(elec_num, nucl_num,0:cord_num, 0:cord_num-1, walk_num)
@ -2561,7 +2554,6 @@ end function qmckl_compute_forces_jastrow_een
const int64_t dim_c_vector,
const double* c_vector_full,
const int64_t* lkpm_combined_index,
const double* een_rescaled_e,
const double* een_rescaled_n,
const double* een_rescaled_n_gl,
const double* tmp_c,