Searched refs:W_mat (Results 1 – 4 of 4) sorted by relevance
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | et_coupling.F | 221 W_mat(1, 1) = Wbb 222 W_mat(2, 2) = Waa 223 W_mat(2, 1) = Wda 224 W_mat(1, 2) = Wda 234 tmp_mat = MATMUL(W_mat, U) 235 W_mat = MATMUL(U, tmp_mat) 237 tmp_mat = MATMUL(U, W_mat) 240 W_mat(1, 1) = energy%total 244 W_mat(1, 2) = (a(1) + a(2))*0.5_dp 245 W_mat(2, 1) = W_mat(1, 2) [all …]
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H A D | mixed_cdft_methods.F | 1705 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: tmp_mat, W_mat local 1735 ALLOCATE (W_mat(nforce_eval, nforce_eval), coupling_rotation(npermutations)) 1739 W_mat(istate, istate) = SUM(mixed_cdft%results%W_diagonal(:, istate)) 1744 W_mat(istate, jstate) = SUM(mixed_cdft%results%Wda(:, ipermutation)) 1745 W_mat(jstate, istate) = W_mat(istate, jstate) 1749 tmp_mat(:, :) = MATMUL(W_mat, mixed_cdft%results%S_minushalf) ! W * S^(-1/2) 1751 CALL diamat_all(W_mat, eigenv, .TRUE.) ! Solve W'V' = AV' 1754 W_mat(:, :) = MATMUL(mixed_cdft%results%H, tmp_mat) ! H'' * V 1755 W_mat(:, :) = MATMUL(TRANSPOSE(tmp_mat), W_mat) ! H = V^T * H'' * V 1758 coupling_rotation(ipermutation) = W_mat(istate, jstate) [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | et_coupling.F | 221 W_mat(1, 1) = Wbb 222 W_mat(2, 2) = Waa 223 W_mat(2, 1) = Wda 224 W_mat(1, 2) = Wda 234 tmp_mat = MATMUL(W_mat, U) 235 W_mat = MATMUL(U, tmp_mat) 237 tmp_mat = MATMUL(U, W_mat) 240 W_mat(1, 1) = energy%total 244 W_mat(1, 2) = (a(1) + a(2))*0.5_dp 245 W_mat(2, 1) = W_mat(1, 2) [all …]
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H A D | mixed_cdft_methods.F | 1704 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: tmp_mat, W_mat local 1734 ALLOCATE (W_mat(nforce_eval, nforce_eval), coupling_rotation(npermutations)) 1738 W_mat(istate, istate) = SUM(mixed_cdft%results%W_diagonal(:, istate)) 1743 W_mat(istate, jstate) = SUM(mixed_cdft%results%Wda(:, ipermutation)) 1744 W_mat(jstate, istate) = W_mat(istate, jstate) 1748 tmp_mat(:, :) = MATMUL(W_mat, mixed_cdft%results%S_minushalf) ! W * S^(-1/2) 1750 CALL diamat_all(W_mat, eigenv, .TRUE.) ! Solve W'V' = AV' 1753 W_mat(:, :) = MATMUL(mixed_cdft%results%H, tmp_mat) ! H'' * V 1754 W_mat(:, :) = MATMUL(TRANSPOSE(tmp_mat), W_mat) ! H = V^T * H'' * V 1757 coupling_rotation(ipermutation) = W_mat(istate, jstate) [all …]
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