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Fixed ctx passing in e_pot. #41

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v1j4y 2021-10-13 18:27:04 +02:00
parent 64b30dc10e
commit ed5ec3c729
1 changed files with 4 additions and 4 deletions
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org/qmckl_local_energy.org
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@ -833,7 +833,7 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) {
NULL); NULL);
} }
rc = qmckl_provide_ee_potential(ctx); rc = qmckl_provide_ee_potential(context);
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, QMCKL_NOT_PROVIDED,
@ -841,7 +841,7 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) {
NULL); NULL);
} }
rc = qmckl_provide_nucleus_repulsion(ctx); rc = qmckl_provide_nucleus_repulsion(context);
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, QMCKL_NOT_PROVIDED,
@ -849,7 +849,7 @@ qmckl_exit_code qmckl_provide_potential_energy(qmckl_context context) {
NULL); NULL);
} }
rc = qmckl_provide_en_potential(ctx); rc = qmckl_provide_en_potential(context);
if (rc != QMCKL_SUCCESS) { if (rc != QMCKL_SUCCESS) {
return qmckl_failwith( context, return qmckl_failwith( context,
QMCKL_NOT_PROVIDED, QMCKL_NOT_PROVIDED,
@ -954,7 +954,7 @@ integer function qmckl_compute_potential_energy_f(context, walk_num, &
e_pot = 0.0d0 + repulsion e_pot = 0.0d0 + repulsion
do iwalk = 1, walk_num do iwalk = 1, walk_num
e_pot(iwalk) = e_pot(iwalk) + ee_pot(iwalk) + en_pot(iwalk) e_pot(iwalk) = e_pot(iwalk) + en_pot(iwalk) + ee_pot(iwalk)
end do end do
end function qmckl_compute_potential_energy_f end function qmckl_compute_potential_energy_f