mirror of
https://github.com/TREX-CoE/qmckl.git
synced 2025-04-30 12:24:49 +02:00
clean up
This commit is contained in:
Emiel Slootman
parent
563a9e1c12
commit
a5559fc3ba
@ -3062,26 +3062,14 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een_g(qmckl_context context)
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if (ctx->jastrow_champ.cord_num > 0) {
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if (ctx->jastrow_champ.cord_num > 0) {
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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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/* Check if en rescaled distance derivatives is provided */
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rc = qmckl_provide_een_rescaled_n(context);
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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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if(rc != QMCKL_SUCCESS) return rc;
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/* Check if en rescaled distance is provided */
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rc = qmckl_provide_een_rescaled_e_gl(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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/* Check if en rescaled distance derivatives is provided */
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rc = qmckl_provide_een_rescaled_n_gl(context);
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rc = qmckl_provide_een_rescaled_n_gl(context);
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if(rc != QMCKL_SUCCESS) return rc;
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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_e_gl(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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/* Check if en rescaled distance derivatives is provided */
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rc = qmckl_provide_jastrow_champ_c_vector_full(context);
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rc = qmckl_provide_jastrow_champ_c_vector_full(context);
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if(rc != QMCKL_SUCCESS) return rc;
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if(rc != QMCKL_SUCCESS) return rc;
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@ -3162,9 +3150,7 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een_g(qmckl_context context)
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ctx->forces.forces_dtmp_c,
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ctx->forces.forces_dtmp_c,
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ctx->forces.forces_een_n,
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ctx->forces.forces_een_n,
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ctx->jastrow_champ.een_rescaled_n,
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ctx->jastrow_champ.een_rescaled_n,
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ctx->jastrow_champ.een_rescaled_e,
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ctx->jastrow_champ.een_rescaled_n_gl,
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ctx->jastrow_champ.een_rescaled_n_gl,
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ctx->jastrow_champ.een_rescaled_e_gl,
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ctx->forces.forces_jastrow_een_g);
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ctx->forces.forces_jastrow_een_g);
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if (rc != QMCKL_SUCCESS) {
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if (rc != QMCKL_SUCCESS) {
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@ -3203,9 +3189,7 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een_g(qmckl_context context)
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| ~forces_dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][4][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients |
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| ~forces_dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][4][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients |
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| ~forces_een_n~ | ~double[walk_num][0:cord_num][3][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor |
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| ~forces_een_n~ | ~double[walk_num][0:cord_num][3][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor |
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| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
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| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
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| ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-nucleus rescaled factor |
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| ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor |
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| ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor |
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| ~een_rescaled_e_gl~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor |
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| ~forces_jastrow_een_g~| ~double[walk_num][3][nucl_num][3][elec_num]~ | out | Derivative of Electron-nucleus jastrow |
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| ~forces_jastrow_een_g~| ~double[walk_num][3][nucl_num][3][elec_num]~ | out | Derivative of Electron-nucleus jastrow |
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@ -3214,7 +3198,7 @@ integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een_g( &
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context, walk_num, elec_num, nucl_num, &
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context, walk_num, elec_num, nucl_num, &
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cord_num, dim_c_vector, c_vector_full, lkpm_combined_index, &
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cord_num, dim_c_vector, c_vector_full, lkpm_combined_index, &
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en_distance, tmp_c, dtmp_c, forces_tmp_c, forces_dtmp_c, forces_een_n, een_rescaled_n, &
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en_distance, tmp_c, dtmp_c, forces_tmp_c, forces_dtmp_c, forces_een_n, een_rescaled_n, &
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een_rescaled_e, een_rescaled_n_gl, een_rescaled_e_gl, forces_jastrow_een_g)&
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een_rescaled_e_gl, forces_jastrow_een_g)&
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result(info) bind(C)
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result(info) bind(C)
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use, intrinsic :: iso_c_binding
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use, intrinsic :: iso_c_binding
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use qmckl
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use qmckl
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@ -3230,9 +3214,7 @@ integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een_g( &
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real (c_double ) , intent(in) :: forces_dtmp_c(elec_num, 4, nucl_num,4,0:cord_num, 0:cord_num-1, walk_num)
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real (c_double ) , intent(in) :: forces_dtmp_c(elec_num, 4, nucl_num,4,0:cord_num, 0:cord_num-1, walk_num)
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real (c_double ) , intent(in) :: forces_een_n(elec_num, 4, nucl_num, 3, 0:cord_num, walk_num)
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real (c_double ) , intent(in) :: forces_een_n(elec_num, 4, nucl_num, 3, 0:cord_num, walk_num)
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real (c_double ) , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
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real (c_double ) , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
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real (c_double ) , intent(in) :: een_rescaled_e(elec_num, elec_num, 0:cord_num, walk_num)
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real (c_double ) , intent(in) :: een_rescaled_n_gl(elec_num, 4, nucl_num, 0:cord_num, walk_num)
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real (c_double ) , intent(in) :: een_rescaled_n_gl(elec_num, 4, nucl_num, 0:cord_num, walk_num)
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real (c_double ) , intent(in) :: een_rescaled_e_gl(elec_num, 4, elec_num, 0:cord_num, walk_num)
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real (c_double ) , intent(out) :: forces_jastrow_een_g(elec_num,3,nucl_num,3,walk_num)
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real (c_double ) , intent(out) :: forces_jastrow_een_g(elec_num,3,nucl_num,3,walk_num)
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integer*8 :: i, a, j, l, k, m, n, nw, ii, jj
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integer*8 :: i, a, j, l, k, m, n, nw, ii, jj
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@ -3304,9 +3286,7 @@ end function qmckl_compute_forces_jastrow_een_g
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const double* forces_dtmp_c,
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const double* forces_dtmp_c,
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const double* forces_een_n,
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const double* forces_een_n,
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const double* een_rescaled_n,
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const double* een_rescaled_n,
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const double* een_rescaled_e,
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const double* een_rescaled_n_gl,
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const double* een_rescaled_n_gl,
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const double* een_rescaled_e_gl,
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double* const forces_jastrow_een_g );
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double* const forces_jastrow_een_g );
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#+end_src
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#+end_src
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@ -3434,26 +3414,14 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een_l(qmckl_context context)
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if (ctx->jastrow_champ.cord_num > 0) {
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if (ctx->jastrow_champ.cord_num > 0) {
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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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/* Check if en rescaled distance derivatives is provided */
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rc = qmckl_provide_een_rescaled_n(context);
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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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if(rc != QMCKL_SUCCESS) return rc;
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/* Check if en rescaled distance is provided */
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rc = qmckl_provide_een_rescaled_e_gl(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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/* Check if en rescaled distance derivatives is provided */
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rc = qmckl_provide_een_rescaled_n_gl(context);
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rc = qmckl_provide_een_rescaled_n_gl(context);
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if(rc != QMCKL_SUCCESS) return rc;
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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_e_gl(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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/* Check if en rescaled distance derivatives is provided */
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rc = qmckl_provide_jastrow_champ_c_vector_full(context);
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rc = qmckl_provide_jastrow_champ_c_vector_full(context);
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if(rc != QMCKL_SUCCESS) return rc;
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if(rc != QMCKL_SUCCESS) return rc;
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@ -3534,9 +3502,7 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een_l(qmckl_context context)
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ctx->forces.forces_dtmp_c,
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ctx->forces.forces_dtmp_c,
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ctx->forces.forces_een_n,
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ctx->forces.forces_een_n,
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ctx->jastrow_champ.een_rescaled_n,
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ctx->jastrow_champ.een_rescaled_n,
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ctx->jastrow_champ.een_rescaled_e,
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ctx->jastrow_champ.een_rescaled_n_gl,
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ctx->jastrow_champ.een_rescaled_n_gl,
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ctx->jastrow_champ.een_rescaled_e_gl,
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ctx->forces.forces_jastrow_een_l);
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ctx->forces.forces_jastrow_een_l);
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if (rc != QMCKL_SUCCESS) {
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if (rc != QMCKL_SUCCESS) {
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@ -3575,9 +3541,7 @@ qmckl_exit_code qmckl_provide_forces_jastrow_een_l(qmckl_context context)
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| ~forces_dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][4][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients |
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| ~forces_dtmp_c~ | ~double[walk_num][0:cord_num-1][0:cord_num][4][nucl_num][4][elec_num]~ | in | vector of non-zero coefficients |
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| ~forces_een_n~ | ~double[walk_num][0:cord_num][3][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor |
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| ~forces_een_n~ | ~double[walk_num][0:cord_num][3][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor |
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| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
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| ~een_rescaled_n~ | ~double[walk_num][0:cord_num][nucl_num][elec_num]~ | in | Electron-nucleus rescaled factor |
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| ~een_rescaled_e~ | ~double[walk_num][0:cord_num][elec_num][elec_num]~ | in | Electron-nucleus rescaled factor |
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| ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor |
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| ~een_rescaled_n_gl~ | ~double[walk_num][0:cord_num][nucl_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor |
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| ~een_rescaled_e_gl~ | ~double[walk_num][0:cord_num][elec_num][4][elec_num]~ | in | Derivative of Electron-nucleus rescaled factor |
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| ~forces_jastrow_een_l~| ~double[walk_num][3][nucl_num]~ | out | Derivative of Electron-nucleus jastrow |
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| ~forces_jastrow_een_l~| ~double[walk_num][3][nucl_num]~ | out | Derivative of Electron-nucleus jastrow |
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@ -3586,7 +3550,7 @@ integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een_l( &
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context, walk_num, elec_num, nucl_num, &
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context, walk_num, elec_num, nucl_num, &
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cord_num, dim_c_vector, c_vector_full, lkpm_combined_index, &
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cord_num, dim_c_vector, c_vector_full, lkpm_combined_index, &
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en_distance, tmp_c, dtmp_c, forces_tmp_c, forces_dtmp_c, forces_een_n, een_rescaled_n, &
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en_distance, tmp_c, dtmp_c, forces_tmp_c, forces_dtmp_c, forces_een_n, een_rescaled_n, &
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een_rescaled_e, een_rescaled_n_gl, een_rescaled_e_gl, forces_jastrow_een_l)&
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een_rescaled_n_gl, forces_jastrow_een_l)&
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result(info) bind(C)
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result(info) bind(C)
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use, intrinsic :: iso_c_binding
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use, intrinsic :: iso_c_binding
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use qmckl
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use qmckl
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@ -3602,9 +3566,7 @@ integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een_l( &
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real (c_double ) , intent(in) :: forces_dtmp_c(elec_num, 4, nucl_num,4,0:cord_num, 0:cord_num-1, walk_num)
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real (c_double ) , intent(in) :: forces_dtmp_c(elec_num, 4, nucl_num,4,0:cord_num, 0:cord_num-1, walk_num)
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real (c_double ) , intent(in) :: forces_een_n(elec_num, 4, nucl_num, 3, 0:cord_num, walk_num)
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real (c_double ) , intent(in) :: forces_een_n(elec_num, 4, nucl_num, 3, 0:cord_num, walk_num)
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real (c_double ) , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
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real (c_double ) , intent(in) :: een_rescaled_n(elec_num, nucl_num, 0:cord_num, walk_num)
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real (c_double ) , intent(in) :: een_rescaled_e(elec_num, elec_num, 0:cord_num, walk_num)
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real (c_double ) , intent(in) :: een_rescaled_n_gl(elec_num, 4, nucl_num, 0:cord_num, walk_num)
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real (c_double ) , intent(in) :: een_rescaled_n_gl(elec_num, 4, nucl_num, 0:cord_num, walk_num)
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real (c_double ) , intent(in) :: een_rescaled_e_gl(elec_num, 4, elec_num, 0:cord_num, walk_num)
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real (c_double ) , intent(out) :: forces_jastrow_een_l(nucl_num,3,walk_num)
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real (c_double ) , intent(out) :: forces_jastrow_een_l(nucl_num,3,walk_num)
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integer*8 :: i, a, j, l, k, m, n, nw, ii, jj
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integer*8 :: i, a, j, l, k, m, n, nw, ii, jj
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@ -3686,9 +3648,7 @@ end function qmckl_compute_forces_jastrow_een_l
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const double* forces_dtmp_c,
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const double* forces_dtmp_c,
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const double* forces_een_n,
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const double* forces_een_n,
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const double* een_rescaled_n,
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const double* een_rescaled_n,
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const double* een_rescaled_e,
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const double* een_rescaled_n_gl,
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const double* een_rescaled_n_gl,
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const double* een_rescaled_e_gl,
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double* const forces_jastrow_een_l );
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double* const forces_jastrow_een_l );
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#+end_src
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#+end_src
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