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improve inplace

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This commit is contained in:
Emiel Slootman 2025-04-25 17:47:08 +02:00
parent d5b222106a
commit 6f2df34681
2 changed files with 10 additions and 4 deletions
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4
org/qmckl_forces.org
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@ -6104,6 +6104,8 @@ qmckl_get_forces_mo_value_inplace (qmckl_context context,
ctx->forces.forces_mo_value = old_array;
ctx->forces.forces_mo_value_date = ctx->point.date - 1UL;
return QMCKL_SUCCESS;
}
#+end_src
@ -6533,6 +6535,8 @@ qmckl_get_forces_mo_g_inplace (qmckl_context context,
ctx->forces.forces_mo_g = old_array;
ctx->forces.forces_mo_g_date = ctx->point.date - 1UL;
return QMCKL_SUCCESS;
}
#+end_src

10
org/qmckl_mo.org
View File

@ -991,8 +991,7 @@ qmckl_get_mo_basis_mo_value_inplace (qmckl_context context,
"input array too small");
}
rc = qmckl_context_touch(context);
if (rc != QMCKL_SUCCESS) return rc;
ctx->mo_basis.mo_value_date = ctx->point.date - 1UL;
double* old_array = ctx->mo_basis.mo_value;
@ -1003,6 +1002,8 @@ qmckl_get_mo_basis_mo_value_inplace (qmckl_context context,
ctx->mo_basis.mo_value = old_array;
ctx->mo_basis.mo_value_date = ctx->point.date - 1UL;
return QMCKL_SUCCESS;
}
#+end_src
@ -1645,8 +1646,7 @@ qmckl_get_mo_basis_mo_vgl_inplace (qmckl_context context,
"input array too small");
}
rc = qmckl_context_touch(context);
if (rc != QMCKL_SUCCESS) return rc;
ctx->mo_basis.mo_vgl_date = ctx->point.date - 1UL;
double* old_array = ctx->mo_basis.mo_vgl;
@ -1657,6 +1657,8 @@ qmckl_get_mo_basis_mo_vgl_inplace (qmckl_context context,
ctx->mo_basis.mo_vgl = old_array;
ctx->mo_basis.mo_vgl_date = ctx->point.date - 1UL;
return QMCKL_SUCCESS;
}
#+end_src