Commit ⋅ psi4/psi4

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psi4/src/psi4/libfock/jk.cc changed.

68.29% ø ø

psi4/src/psi4/libmints/matrix.h changed.

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doc/sphinxman/source/tdscf.rst has changed.

tests/pytests/test_tdscf_products.py has changed.

@@ -423,7 +423,9 @@

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    }
    delete[] temp;

    // Transform C_right
    // Transform the left-index of all C matrices from SO basis to AO basis.

    // Transform C_left. Assumed totally symmetric.
    for (size_t N = 0; N < D_.size(); ++N) {
        // Input is already C1
        if (!input_symmetry_cast_map_[N]) {

@@ -446,7 +448,7 @@

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        }
    }

    // Transform C_left
    // Transform C_right. Not assumed totally symmetric.
    for (size_t N = 0; (N < D_.size()) && (!lr_symmetric_); ++N) {
        // Input is already C1
        if (!input_symmetry_cast_map_[N]) {

@@ -457,14 +459,17 @@

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        int offset = 0;
        int symm = D_[N]->symmetry();
        for (int h = 0; h < AO2USO_->nirrep(); ++h) {
            // We MUST pack columns in the order in which they appear for totally symmetric C_left.
            // This means we transform in order of h ^ symm, not in order of h.
            int nao = AO2USO_->rowspi()[0];
            int nso = AO2USO_->colspi()[h];
            int nso = AO2USO_->colspi()[h ^ symm];
            int ncol = C_right_ao_[N]->colspi()[0];
            int ncolspi = C_right_[N]->colspi()[h ^ symm];
            // Remember: colspi_[h] describes not the orbitals of block h, but the orbitals that transform as h.
            int ncolspi = C_right_[N]->colspi()[h];
            if (nso == 0 || ncolspi == 0) continue;
            double** Up = AO2USO_->pointer(h);
            double** Up = AO2USO_->pointer(h ^ symm);
            double** CAOp = C_right_ao_[N]->pointer();
            double** CSOp = C_right_[N]->pointer(h);
            double** CSOp = C_right_[N]->pointer(h ^ symm);
            C_DGEMM('N', 'N', nao, ncolspi, nso, 1.0, Up[0], nso, CSOp[0], ncolspi, 0.0, &CAOp[0][offset], ncol);
            offset += ncolspi;
        }

@@ -115,9 +115,9 @@

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    double*** matrix_;
    /// Number of irreps
    int nirrep_;
    /// Rows per irrep array
    /// Rows per irrep array. Element "h" is associated with matrix block h.
    Dimension rowspi_;
    /// Columns per irrep array
    /// Columns per irrep array. Element "h" is associated with matrix block h ^ symmetry_.
    Dimension colspi_;
    /// Name of the matrix
    std::string name_;

Files		•	•	•	Coverage
psi4	316,247	224,065	0	92,182	70.85%
Project Totals (1471 files)	316,247	224,065	0	92,182	70.85%

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423	423		}
424	424		delete[] temp;
425	425
426		-	// Transform C_right
	426	+	// Transform the left-index of all C matrices from SO basis to AO basis.
	427	+
	428	+	// Transform C_left. Assumed totally symmetric.
427	429		for (size_t N = 0; N < D_.size(); ++N) {
428	430		// Input is already C1
429	431		if (!input_symmetry_cast_map_[N]) {

446	448		}
447	449		}
448	450
449		-	// Transform C_left
	451	+	// Transform C_right. Not assumed totally symmetric.
450	452		for (size_t N = 0; (N < D_.size()) && (!lr_symmetric_); ++N) {
451	453		// Input is already C1
452	454		if (!input_symmetry_cast_map_[N]) {

457	459		int offset = 0;
458	460		int symm = D_[N]->symmetry();
459	461		for (int h = 0; h < AO2USO_->nirrep(); ++h) {
	462	+	// We MUST pack columns in the order in which they appear for totally symmetric C_left.
	463	+	// This means we transform in order of h ^ symm, not in order of h.
460	464		int nao = AO2USO_->rowspi()[0];
461		-	int nso = AO2USO_->colspi()[h];
	465	+	int nso = AO2USO_->colspi()[h ^ symm];
462	466		int ncol = C_right_ao_[N]->colspi()[0];
463		-	int ncolspi = C_right_[N]->colspi()[h ^ symm];
	467	+	// Remember: colspi_[h] describes not the orbitals of block h, but the orbitals that transform as h.
	468	+	int ncolspi = C_right_[N]->colspi()[h];
464	469		if (nso == 0 \|\| ncolspi == 0) continue;
465		-	double** Up = AO2USO_->pointer(h);
	470	+	double** Up = AO2USO_->pointer(h ^ symm);
466	471		double** CAOp = C_right_ao_[N]->pointer();
467		-	double** CSOp = C_right_[N]->pointer(h);
	472	+	double** CSOp = C_right_[N]->pointer(h ^ symm);
468	473		C_DGEMM('N', 'N', nao, ncolspi, nso, 1.0, Up[0], nso, CSOp[0], ncolspi, 0.0, &CAOp[0][offset], ncol);
469	474		offset += ncolspi;
470	475		}

115	115		double*** matrix_;
116	116		/// Number of irreps
117	117		int nirrep_;
118		-	/// Rows per irrep array
	118	+	/// Rows per irrep array. Element "h" is associated with matrix block h.
119	119		Dimension rowspi_;
120		-	/// Columns per irrep array
	120	+	/// Columns per irrep array. Element "h" is associated with matrix block h ^ symmetry_.
121	121		Dimension colspi_;
122	122		/// Name of the matrix
123	123		std::string name_;

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