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Searched refs:zij_fm_set (Results 1 – 8 of 8) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_loc_methods.F151 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: zij_fm_set local
180 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
202 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
239 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
280 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: zij_fm_set local
329 CALL cp_fm_set_all(zij_fm_set(iatom, 1)%matrix, 0.0_dp)
339 0.0_dp, zij_fm_set(iatom, 1)%matrix, &
346 1.0_dp, zij_fm_set(iatom, 1)%matrix, &
354 CALL jacobi_rotation_pipek(zij_fm_set, vectors, sweeps)
509 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: zij_fm_set local
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H A Dqs_loc_utils.F226 SUBROUTINE jacobi_rotation_pipek(zij_fm_set, vectors, sweeps) argument
228 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: zij_fm_set local
242 CALL cp_fm_create(rmat, zij_fm_set(1, 1)%matrix%matrix_struct)
248 natom = SIZE(zij_fm_set, 1)
284 CALL rotate_zij_real(istate, jstate, st, ct, zij_fm_set)
287 CALL check_tolerance_real(zij_fm_set, tolerance)
385 SUBROUTINE check_tolerance_real(zij_fm_set, tolerance) argument
387 TYPE(cp_fm_p_type), DIMENSION(:, :) :: zij_fm_set local
401 natom = SIZE(zij_fm_set, 1)
402 CALL cp_fm_get_info(zij_fm_set(1, 1)%matrix, nrow_local=nrow_local, &
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H A Dxas_tdp_methods.F1656 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: zij_fm_set local
1664 NULLIFY (qs_loc_env, zij_fm_set, cell, print_loc_section, op_sm_set, moloc_coeff, vectors)
1698 ALLOCATE (zij_fm_set(2, dim_op))
1701 CALL cp_fm_create(zij_fm_set(j, i)%matrix, tmp_fm_struct)
1713 CALL cp_fm_set_all(zij_fm_set(j, i)%matrix, 0.0_dp)
1716 zij_fm_set(j, i)%matrix)
1721 CALL centers_spreads_berry(qs_loc_env=qs_loc_env, zij=zij_fm_set, nmoloc=n_centers, &
1731 CALL cp_fm_release(zij_fm_set(j, i)%matrix)
1734 DEALLOCATE (zij_fm_set)
H A Dqs_localization_methods.F1980 SUBROUTINE zij_matrix(vectors, op_sm_set, zij_fm_set) argument
1984 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: zij_fm_set local
2000 DO i = 1, SIZE(zij_fm_set, 2)
2001 DO j = 1, SIZE(zij_fm_set, 1)
2002 CALL cp_fm_set_all(zij_fm_set(j, i)%matrix, 0.0_dp)
2005 zij_fm_set(j, i)%matrix)
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_loc_methods.F151 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: zij_fm_set local
180 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
202 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
239 CALL zij_matrix(vectors, op_sm_set, zij_fm_set)
280 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: zij_fm_set local
328 CALL cp_fm_set_all(zij_fm_set(iatom, 1)%matrix, 0.0_dp)
336 0.0_dp, zij_fm_set(iatom, 1)%matrix, &
342 1.0_dp, zij_fm_set(iatom, 1)%matrix, &
349 CALL jacobi_rotation_pipek(zij_fm_set, vectors, sweeps)
504 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: zij_fm_set local
[all …]
H A Dqs_loc_utils.F226 SUBROUTINE jacobi_rotation_pipek(zij_fm_set, vectors, sweeps) argument
228 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: zij_fm_set local
242 CALL cp_fm_create(rmat, zij_fm_set(1, 1)%matrix%matrix_struct)
248 natom = SIZE(zij_fm_set, 1)
282 CALL rotate_zij_real(istate, jstate, st, ct, zij_fm_set)
285 CALL check_tolerance_real(zij_fm_set, tolerance)
383 SUBROUTINE check_tolerance_real(zij_fm_set, tolerance) argument
385 TYPE(cp_fm_p_type), DIMENSION(:, :) :: zij_fm_set local
399 natom = SIZE(zij_fm_set, 1)
400 CALL cp_fm_get_info(zij_fm_set(1, 1)%matrix, nrow_local=nrow_local, &
[all …]
H A Dxas_tdp_methods.F1660 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: zij_fm_set local
1668 NULLIFY (qs_loc_env, zij_fm_set, cell, print_loc_section, op_sm_set, moloc_coeff, vectors)
1702 ALLOCATE (zij_fm_set(2, dim_op))
1705 CALL cp_fm_create(zij_fm_set(j, i)%matrix, tmp_fm_struct)
1717 CALL cp_fm_set_all(zij_fm_set(j, i)%matrix, 0.0_dp)
1720 zij_fm_set(j, i)%matrix)
1725 CALL centers_spreads_berry(qs_loc_env=qs_loc_env, zij=zij_fm_set, nmoloc=n_centers, &
1735 CALL cp_fm_release(zij_fm_set(j, i)%matrix)
1738 DEALLOCATE (zij_fm_set)
H A Dqs_localization_methods.F1980 SUBROUTINE zij_matrix(vectors, op_sm_set, zij_fm_set) argument
1984 TYPE(cp_fm_p_type), DIMENSION(:, :), POINTER :: zij_fm_set local
2000 DO i = 1, SIZE(zij_fm_set, 2)
2001 DO j = 1, SIZE(zij_fm_set, 1)
2002 CALL cp_fm_set_all(zij_fm_set(j, i)%matrix, 0.0_dp)
2005 zij_fm_set(j, i)%matrix)