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Minor changes in mo

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This commit is contained in:
Anthony Scemama 2021-10-14 16:39:05 +02:00
parent 8fb59bce14
commit 1e8e91b61b
1 changed files with 4 additions and 4 deletions
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org/qmckl_mo.org
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@ -136,7 +136,7 @@ qmckl_get_mo_basis_mo_num (const qmckl_context context,
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL); assert (ctx != NULL);
int32_t mask = 1 << 1; int32_t mask = 1;
if ( (ctx->mo_basis.uninitialized & mask) != 0) { if ( (ctx->mo_basis.uninitialized & mask) != 0) {
return qmckl_failwith( context, return qmckl_failwith( context,
@ -175,7 +175,7 @@ qmckl_get_mo_basis_coefficient (const qmckl_context context,
qmckl_context_struct* const ctx = (qmckl_context_struct* const) context; qmckl_context_struct* const ctx = (qmckl_context_struct* const) context;
assert (ctx != NULL); assert (ctx != NULL);
int32_t mask = 1 << 2; int32_t mask = 1 << 1;
if ( (ctx->ao_basis.uninitialized & mask) != 0) { if ( (ctx->ao_basis.uninitialized & mask) != 0) {
return qmckl_failwith( context, return qmckl_failwith( context,
@ -271,7 +271,7 @@ qmckl_exit_code qmckl_set_mo_basis_mo_num(qmckl_context context, const int64_t m
"mo_num <= 0"); "mo_num <= 0");
} }
int32_t mask = 1 << 1; int32_t mask = 1 ;
ctx->mo_basis.mo_num = mo_num; ctx->mo_basis.mo_num = mo_num;
<<post>> <<post>>
@ -280,7 +280,7 @@ qmckl_exit_code qmckl_set_mo_basis_mo_num(qmckl_context context, const int64_t m
qmckl_exit_code qmckl_set_mo_basis_coefficient(qmckl_context context, const double* coefficient) { qmckl_exit_code qmckl_set_mo_basis_coefficient(qmckl_context context, const double* coefficient) {
<<pre>> <<pre>>
int32_t mask = 1 << 2; int32_t mask = 1 << 1;
if (ctx->mo_basis.coefficient != NULL) { if (ctx->mo_basis.coefficient != NULL) {
qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient); qmckl_exit_code rc = qmckl_free(context, ctx->mo_basis.coefficient);