Searched refs:matrix_bs_sqrt (Results 1 – 6 of 6) sorted by relevance
/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | dm_ls_scf_methods.F | 105 CALL dbcsr_create(ls_scf_env%matrix_bs_sqrt, template=ls_scf_env%matrix_s, & 220 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_bs_sqrt, matrix_bs_sqrt_inv local 288 CALL dbcsr_copy(matrix_bs_sqrt, matrix_bs) 289 CALL dbcsr_set(matrix_bs_sqrt, 0.0_dp) 290 CALL dbcsr_add_on_diag(matrix_bs_sqrt, 1.0_dp) 297 CALL dbcsr_copy(matrix_bs_sqrt, matrix_bs) 303 CALL matrix_sqrt_Newton_Schulz(matrix_bs_sqrt, matrix_bs_sqrt_inv, matrix_bs, & 326 SUBROUTINE apply_matrix_preconditioner(matrix, direction, matrix_bs_sqrt, matrix_bs_sqrt_inv) argument 330 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_bs_sqrt, matrix_bs_sqrt_inv local 348 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix, matrix_bs_sqrt, & [all …]
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H A D | dm_ls_scf.F | 339 … ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv) 420 … ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv) 546 … ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv) 671 … ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv) 836 CALL dbcsr_release(ls_scf_env%matrix_bs_sqrt) 1193 … ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv)
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H A D | dm_ls_scf_types.F | 126 TYPE(dbcsr_type) :: matrix_bs_sqrt, matrix_bs_sqrt_inv component
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | dm_ls_scf_methods.F | 102 CALL dbcsr_create(ls_scf_env%matrix_bs_sqrt, template=ls_scf_env%matrix_s, & 217 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_bs_sqrt, matrix_bs_sqrt_inv local 285 CALL dbcsr_copy(matrix_bs_sqrt, matrix_bs) 286 CALL dbcsr_set(matrix_bs_sqrt, 0.0_dp) 287 CALL dbcsr_add_on_diag(matrix_bs_sqrt, 1.0_dp) 294 CALL dbcsr_copy(matrix_bs_sqrt, matrix_bs) 300 CALL matrix_sqrt_Newton_Schulz(matrix_bs_sqrt, matrix_bs_sqrt_inv, matrix_bs, & 323 SUBROUTINE apply_matrix_preconditioner(matrix, direction, matrix_bs_sqrt, matrix_bs_sqrt_inv) argument 327 TYPE(dbcsr_type), INTENT(INOUT) :: matrix_bs_sqrt, matrix_bs_sqrt_inv local 345 CALL dbcsr_multiply("N", "N", 1.0_dp, matrix, matrix_bs_sqrt, & [all …]
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H A D | dm_ls_scf.F | 339 … ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv) 420 … ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv) 546 … ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv) 672 … ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv) 837 CALL dbcsr_release(ls_scf_env%matrix_bs_sqrt) 1195 … ls_scf_env%matrix_bs_sqrt, ls_scf_env%matrix_bs_sqrt_inv)
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H A D | dm_ls_scf_types.F | 128 TYPE(dbcsr_type) :: matrix_bs_sqrt, matrix_bs_sqrt_inv component
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