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Searched refs:W_mat (Results 1 – 4 of 4) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Det_coupling.F221 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)
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H A Dmixed_cdft_methods.F1705 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)
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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Det_coupling.F221 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)
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H A Dmixed_cdft_methods.F1704 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)
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