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Merge pull request #1267 from robertodr/cc-wavefunction-1

Minor fixes
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loriab committed Oct 25, 2018
2 parents a43e8e6 + 0ff0208 commit da8c3dee2adfefa788e980d17ea88e576734533c
Showing with 7 additions and 7 deletions.
  1. +4 −4 psi4/src/psi4/libmints/matrix.cc
  2. +2 −2 psi4/src/psi4/libmints/wavefunction.cc
  3. +1 −1 psi4/src/read_options.cc
@@ -317,8 +317,8 @@ void Matrix::copy(const Matrix *cp) {
#pragma omp parallel for
for (int h = 0; h < nirrep_; ++h) {
if (rowspi_[h] != 0 && colspi_[h ^ symmetry_] != 0)
memcpy(&(matrix_[h][0][0]), &(cp->matrix_[h][0][0]),
rowspi_[h] * (size_t)colspi_[h ^ symmetry_] * sizeof(double));
memmove(&(matrix_[h][0][0]), &(cp->matrix_[h][0][0]),
rowspi_[h] * (size_t)colspi_[h ^ symmetry_] * sizeof(double));
}
}
@@ -1198,7 +1198,7 @@ void Matrix::apply_denominator(const Matrix *const plus) {
lhs = matrix_[h][0];
rhs = plus->matrix_[h][0];
#if _OPENMP >= 201307 // OpenMP 4.0 or newer
#if _OPENMP >= 201307 // OpenMP 4.0 or newer
#pragma omp parallel for simd
#else
#pragma omp parallel for
@@ -2552,7 +2552,7 @@ void Matrix::zero_row(int h, int i) {
if (i >= rowspi_[h]) {
throw PSIEXCEPTION("Matrix::zero_row: index is out of bounds.");
}
#if _OPENMP >= 201307 // OpenMP 4.0 or newer
#if _OPENMP >= 201307 // OpenMP 4.0 or newer
#pragma omp parallel for simd
#else
#pragma omp parallel for
@@ -435,7 +435,7 @@ void Wavefunction::common_init() {
// Make sure that the multiplicity is reasonable
int multiplicity = molecule_->multiplicity();
if (multiplicity - 1 > nelectron) {
char *str = new char[100];
char *str = new char[200];
sprintf(str,
"There are not enough electrons for multiplicity = %d.\n"
"Please check your input",
@@ -444,7 +444,7 @@ void Wavefunction::common_init() {
delete[] str;
}
if (multiplicity % 2 == nelectron % 2) {
char *str = new char[100];
char *str = new char[200];
sprintf(str,
"A multiplicity of %d with %d electrons is impossible.\n"
"Please check your input",
@@ -2073,7 +2073,7 @@ int read_options(const std::string &name, Options & options, bool suppress_print
options.add_bool("CANONICALIZE_INACTIVE_FAVG",false);
/*- Do consider internal rotations? -*/
options.add_bool("INTERNAL_ROTATIONS",true);
/*- Do attempt to force a two configruation solution by starting with CI coefficents of $\pm \sqrt{\frac{1}{2}}$ ? -*/
/*- Do attempt to force a two configuration solution by starting with CI coefficents of $\pm \sqrt{\frac{1}{2}}$ ? -*/
options.add_bool("FORCE_TWOCON",false);
/*- The number of singly occupied orbitals, per irrep -*/
options.add("SOCC", new ArrayType());

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