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small 2-body fixes
1 parent c88ab3b commit cb41e57

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+24
-20
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1 file changed

+24
-20
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org/qmckl_forces.org

Lines changed: 24 additions & 20 deletions
Original file line numberDiff line numberDiff line change
@@ -3085,6 +3085,8 @@ integer(qmckl_exit_code) function qmckl_compute_forces_jastrow_een( &
30853085

30863086
forces_jastrow_een = 0.d0
30873087

3088+
if (cord_num == 0) return
3089+
30883090
do nw =1, walk_num
30893091
do n = 1, dim_c_vector
30903092
l = lkpm_combined_index(n, 1)
@@ -4961,34 +4963,36 @@ qmckl_exit_code qmckl_provide_forces_jastrow_single_een(qmckl_context context)
49614963
NULL);
49624964
}
49634965

4964-
/* Check if en rescaled distance is provided */
4965-
rc = qmckl_provide_een_rescaled_n(context);
4966-
if(rc != QMCKL_SUCCESS) return rc;
4966+
if (ctx->jastrow_champ.cord_num > 0) {
49674967

4968-
/* Check if en rescaled distance derivatives is provided */
4969-
rc = qmckl_provide_een_rescaled_n_gl(context);
4970-
if(rc != QMCKL_SUCCESS) return rc;
4968+
/* Check if en rescaled distance is provided */
4969+
rc = qmckl_provide_een_rescaled_n(context);
4970+
if(rc != QMCKL_SUCCESS) return rc;
49714971

4972-
/* Check if en rescaled distance is provided */
4973-
rc = qmckl_provide_een_rescaled_single_n(context);
4974-
if(rc != QMCKL_SUCCESS) return rc;
4972+
/* Check if en rescaled distance derivatives is provided */
4973+
rc = qmckl_provide_een_rescaled_n_gl(context);
4974+
if(rc != QMCKL_SUCCESS) return rc;
49754975

4976-
/* Check if en rescaled distance derivatives is provided */
4977-
rc = qmckl_provide_een_rescaled_single_n_gl(context);
4978-
if(rc != QMCKL_SUCCESS) return rc;
4976+
/* Check if en rescaled distance is provided */
4977+
rc = qmckl_provide_een_rescaled_single_n(context);
4978+
if(rc != QMCKL_SUCCESS) return rc;
49794979

4980-
rc = qmckl_provide_tmp_c(context);
4981-
if(rc != QMCKL_SUCCESS) return rc;
4980+
/* Check if en rescaled distance derivatives is provided */
4981+
rc = qmckl_provide_een_rescaled_single_n_gl(context);
4982+
if(rc != QMCKL_SUCCESS) return rc;
49824983

4983-
rc = qmckl_provide_forces_tmp_c(context);
4984-
if(rc != QMCKL_SUCCESS) return rc;
4984+
rc = qmckl_provide_tmp_c(context);
4985+
if(rc != QMCKL_SUCCESS) return rc;
49854986

4986-
rc = qmckl_provide_jastrow_champ_delta_p(context);
4987-
if(rc != QMCKL_SUCCESS) return rc;
4987+
rc = qmckl_provide_forces_tmp_c(context);
4988+
if(rc != QMCKL_SUCCESS) return rc;
49884989

4989-
rc = qmckl_provide_forces_jastrow_delta_p(context);
4990-
if(rc != QMCKL_SUCCESS) return rc;
4990+
rc = qmckl_provide_jastrow_champ_delta_p(context);
4991+
if(rc != QMCKL_SUCCESS) return rc;
49914992

4993+
rc = qmckl_provide_forces_jastrow_delta_p(context);
4994+
if(rc != QMCKL_SUCCESS) return rc;
4995+
}
49924996

49934997

49944998
/* Compute if necessary */

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