/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | pao_methods.F | 923 REAL(dp), DIMENSION(:, :), POINTER :: block_G, block_X local 945 IF (ASSOCIATED(block_X)) THEN !only one node actually has the block 954 Gij_num = -eval_point(block_X, i, j, -eps, pao, ls_scf_env, qs_env) 978 IF (ASSOCIATED(block_X)) THEN 1006 FUNCTION eval_point(block_X, i, j, eps, pao, ls_scf_env, qs_env) RESULT(energy) 1007 REAL(dp), DIMENSION(:, :), POINTER :: block_X local 1019 IF (ASSOCIATED(block_X)) THEN 1020 old_Xij = block_X(i, j) ! backup old block_X 1021 block_X(i, j) = block_X(i, j) + eps ! add perturbation 1028 IF (ASSOCIATED(block_X)) THEN [all …]
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H A D | pao_param_linpot.F | 368 block_X local 386 CALL dbcsr_iterator_next_block(iter, arow, acol, block_X) 400 vec_V = MATMUL(block_V_terms, block_X(:, 1)) 411 regu_energy = regu_energy + DOT_PRODUCT(block_X(:, 1), MATMUL(block_R, block_X(:, 1))) 435 block_G = block_G + 2.0_dp*MATMUL(block_R, block_X) ! regularization gradient 442 M_blocks(:, :, kterm) = block_M2*block_X(kterm, 1) 558 REAL(dp), DIMENSION(:, :), POINTER :: block_X, V_guess, V_terms local 569 CALL dbcsr_iterator_next_block(iter, arow, acol, block_X) 604 block_X(:, 1) = MATMUL(MATMUL(S_inv, TRANSPOSE(V_terms)), V_guess_vec)
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H A D | pao_param_gth.F | 258 block_V, block_V_term, block_X, & local 276 CALL dbcsr_iterator_next_block(iter, arow, acol, block_X) 279 world_X(idx + 1:idx + nterms(iatom)) = block_X(:, 1) 465 REAL(dp), DIMENSION(:, :), POINTER :: block_X local 472 CALL dbcsr_iterator_next_block(iter, arow, acol, block_X) 474 CPASSERT(SIZE(block_X, 2) == 1) 477 block_X = 0.0_dp 478 block_X(1, 1) = 0.01_dp
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H A D | pao_param_exp.F | 184 block_tmp, block_U, block_U0, block_X, & local 198 CALL dbcsr_iterator_next_block(iter, arow, acol, block_X) 207 nparams = SIZE(block_X, 1) 214 block_X_full(MOD(i - 1, M) + 1, M + (i - 1)/M + 1) = +block_X(i, 1) 215 block_X_full(M + (i - 1)/M + 1, MOD(i - 1, M) + 1) = -block_X(i, 1)
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H A D | pao_ml.F | 516 REAL(dp), DIMENSION(:, :), POINTER :: block_X local 541 CALL dbcsr_iterator_next_block(iter, arow, acol, block_X) 544 IF (SIZE(block_X) == 0) CYCLE ! pao disabled for iatom 557 output=block_X(:, 1), & 563 block_X(:, 1) = block_X(:, 1) + pao%ml_training_matrices(ikind)%prior
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H A D | pao_io.F | 101 REAL(dp), DIMENSION(:, :), POINTER :: block_X, buffer local 165 … CALL dbcsr_get_block_p(matrix=pao%matrix_X, row=iatom, col=iatom, block=block_X, found=found) 166 IF (ASSOCIATED(block_X)) & 167 block_X = buffer
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | pao_methods.F | 923 REAL(dp), DIMENSION(:, :), POINTER :: block_G, block_X local 945 IF (ASSOCIATED(block_X)) THEN !only one node actually has the block 954 Gij_num = -eval_point(block_X, i, j, -eps, pao, ls_scf_env, qs_env) 978 IF (ASSOCIATED(block_X)) THEN 1006 FUNCTION eval_point(block_X, i, j, eps, pao, ls_scf_env, qs_env) RESULT(energy) 1007 REAL(dp), DIMENSION(:, :), POINTER :: block_X local 1019 IF (ASSOCIATED(block_X)) THEN 1020 old_Xij = block_X(i, j) ! backup old block_X 1021 block_X(i, j) = block_X(i, j) + eps ! add pertubation 1028 IF (ASSOCIATED(block_X)) THEN [all …]
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H A D | pao_param_linpot.F | 368 block_X local 386 CALL dbcsr_iterator_next_block(iter, arow, acol, block_X) 400 vec_V = MATMUL(block_V_terms, block_X(:, 1)) 411 regu_energy = regu_energy + DOT_PRODUCT(block_X(:, 1), MATMUL(block_R, block_X(:, 1))) 435 block_G = block_G + 2.0_dp*MATMUL(block_R, block_X) ! regularization gradient 442 M_blocks(:, :, kterm) = block_M2*block_X(kterm, 1) 558 REAL(dp), DIMENSION(:, :), POINTER :: block_X, V_guess, V_terms local 569 CALL dbcsr_iterator_next_block(iter, arow, acol, block_X) 604 block_X(:, 1) = MATMUL(MATMUL(S_inv, TRANSPOSE(V_terms)), V_guess_vec)
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H A D | pao_param_gth.F | 258 block_V, block_V_term, block_X, & local 276 CALL dbcsr_iterator_next_block(iter, arow, acol, block_X) 279 world_X(idx + 1:idx + nterms(iatom)) = block_X(:, 1) 465 REAL(dp), DIMENSION(:, :), POINTER :: block_X local 472 CALL dbcsr_iterator_next_block(iter, arow, acol, block_X) 474 CPASSERT(SIZE(block_X, 2) == 1) 477 block_X = 0.0_dp 478 block_X(1, 1) = 0.01_dp
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H A D | pao_param_exp.F | 184 block_tmp, block_U, block_U0, block_X, & local 198 CALL dbcsr_iterator_next_block(iter, arow, acol, block_X) 207 nparams = SIZE(block_X, 1) 214 block_X_full(MOD(i - 1, M) + 1, M + (i - 1)/M + 1) = +block_X(i, 1) 215 block_X_full(M + (i - 1)/M + 1, MOD(i - 1, M) + 1) = -block_X(i, 1)
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H A D | pao_ml.F | 516 REAL(dp), DIMENSION(:, :), POINTER :: block_X local 541 CALL dbcsr_iterator_next_block(iter, arow, acol, block_X) 544 IF (SIZE(block_X) == 0) CYCLE ! pao disabled for iatom 557 output=block_X(:, 1), & 563 block_X(:, 1) = block_X(:, 1) + pao%ml_training_matrices(ikind)%prior
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H A D | pao_io.F | 101 REAL(dp), DIMENSION(:, :), POINTER :: block_X, buffer local 165 … CALL dbcsr_get_block_p(matrix=pao%matrix_X, row=iatom, col=iatom, block=block_X, found=found) 166 IF (ASSOCIATED(block_X)) & 167 block_X = buffer
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