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Searched refs:block_X (Results 1 – 12 of 12) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dpao_methods.F923 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 …]
H A Dpao_param_linpot.F368 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)
H A Dpao_param_gth.F258 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
H A Dpao_param_exp.F184 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)
H A Dpao_ml.F516 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
H A Dpao_io.F101 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
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dpao_methods.F923 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 …]
H A Dpao_param_linpot.F368 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)
H A Dpao_param_gth.F258 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
H A Dpao_param_exp.F184 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)
H A Dpao_ml.F516 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
H A Dpao_io.F101 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