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

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dqs_ot_eigensolver.F90 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hc local
126 ALLOCATE (matrix_hc(1))
127 NULLIFY (matrix_hc(1)%matrix)
128 CALL dbcsr_init_p(matrix_hc(1)%matrix)
129 CALL dbcsr_copy(matrix_hc(1)%matrix, matrix_c, 'matrix_hc')
258 0.0_dp, matrix_hc(1)%matrix)
259 CALL dbcsr_dot(matrix_c, matrix_hc(1)%matrix, energy)
261 CALL dbcsr_scale(matrix_hc(1)%matrix, 2.0_dp)
265 CALL ot_mini(qs_ot_env, matrix_hc)
284 CALL dbcsr_release_p(matrix_hc(1)%matrix)
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H A Dqs_scf_block_davidson.F505 NULLIFY (mo_coeff, mo_coeff_b, matrix_hc, matrix_sc, matrix_z, matrix_pz, matrix_mm)
534 CALL dbcsr_init_p(matrix_hc)
535 CALL dbcsr_create(matrix_hc, template=mo_coeff_b, &
570 CALL dbcsr_add(matrix_z, matrix_hc, -1.0_dp, 1.0_dp)
633 CALL dbcsr_release_p(matrix_hc)
730 CALL dbcsr_init_p(matrix_hc)
744 CALL dbcsr_multiply('n', 'n', 1.0_dp, c_out, mo_notconv, 0.0_dp, matrix_hc, &
751 CALL dbcsr_add(matrix_z, matrix_hc, -1.0_dp, 1.0_dp)
760 CALL dbcsr_multiply('t', 'n', 1.0_dp, mo_notconv, matrix_hc, 0.0_dp, matrix_mm, &
835 CALL dbcsr_multiply('n', 'n', 1.0_dp, c_out, matrix_pz, 0.0_dp, matrix_hc, last_column=k)
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H A Dqs_ot.F706 SUBROUTINE qs_ot_get_derivative_ref(matrix_hc, matrix_x, matrix_sx, matrix_gx, & argument
724 HC => matrix_hc ! NBsf*NOcc
1080 SUBROUTINE qs_ot_get_derivative(matrix_hc, matrix_x, matrix_sx, matrix_gx, & argument
1102 CALL dbcsr_copy(matrix_gx, matrix_hc) ! use gx as temporary
1104 CALL dbcsr_copy(matrix_hc_local, matrix_hc, name='matrix_hc_local')
1108 matrix_hc_local => matrix_hc
1171 SUBROUTINE qs_ot_get_derivative_diag(matrix_hc, matrix_x, matrix_sx, matrix_gx, & argument
1192 CALL dbcsr_multiply('T', 'N', rone, matrix_hc, matrix_x, rzero, qs_ot_env%matrix_buf2)
1204 CALL dbcsr_multiply('T', 'N', rone, matrix_hc, qs_ot_env%matrix_c0, rzero, &
1247 SUBROUTINE qs_ot_get_derivative_taylor(matrix_hc, matrix_x, matrix_sx, matrix_gx, & argument
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H A Dqs_ot_minimizer.F60 SUBROUTINE ot_mini(qs_ot_env, matrix_hc) argument
62 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hc local
86 CALL qs_ot_get_derivative(matrix_hc(ispin)%matrix, qs_ot_env(ispin)%matrix_x, &
90 CALL qs_ot_get_derivative_ref(matrix_hc(ispin)%matrix, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dqs_ot_eigensolver.F90 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hc local
126 ALLOCATE (matrix_hc(1))
127 NULLIFY (matrix_hc(1)%matrix)
128 CALL dbcsr_init_p(matrix_hc(1)%matrix)
129 CALL dbcsr_copy(matrix_hc(1)%matrix, matrix_c, 'matrix_hc')
258 0.0_dp, matrix_hc(1)%matrix)
259 CALL dbcsr_dot(matrix_c, matrix_hc(1)%matrix, energy)
261 CALL dbcsr_scale(matrix_hc(1)%matrix, 2.0_dp)
265 CALL ot_mini(qs_ot_env, matrix_hc)
284 CALL dbcsr_release_p(matrix_hc(1)%matrix)
[all …]
H A Dqs_scf_block_davidson.F505 NULLIFY (mo_coeff, mo_coeff_b, matrix_hc, matrix_sc, matrix_z, matrix_pz, matrix_mm)
534 CALL dbcsr_init_p(matrix_hc)
535 CALL dbcsr_create(matrix_hc, template=mo_coeff_b, &
570 CALL dbcsr_add(matrix_z, matrix_hc, -1.0_dp, 1.0_dp)
633 CALL dbcsr_release_p(matrix_hc)
730 CALL dbcsr_init_p(matrix_hc)
744 CALL dbcsr_multiply('n', 'n', 1.0_dp, c_out, mo_notconv, 0.0_dp, matrix_hc, &
751 CALL dbcsr_add(matrix_z, matrix_hc, -1.0_dp, 1.0_dp)
760 CALL dbcsr_multiply('t', 'n', 1.0_dp, mo_notconv, matrix_hc, 0.0_dp, matrix_mm, &
835 CALL dbcsr_multiply('n', 'n', 1.0_dp, c_out, matrix_pz, 0.0_dp, matrix_hc, last_column=k)
[all …]
H A Dqs_ot.F706 SUBROUTINE qs_ot_get_derivative_ref(matrix_hc, matrix_x, matrix_sx, matrix_gx, & argument
724 HC => matrix_hc ! NBsf*NOcc
1080 SUBROUTINE qs_ot_get_derivative(matrix_hc, matrix_x, matrix_sx, matrix_gx, & argument
1102 CALL dbcsr_copy(matrix_gx, matrix_hc) ! use gx as temporary
1104 CALL dbcsr_copy(matrix_hc_local, matrix_hc, name='matrix_hc_local')
1108 matrix_hc_local => matrix_hc
1171 SUBROUTINE qs_ot_get_derivative_diag(matrix_hc, matrix_x, matrix_sx, matrix_gx, & argument
1192 CALL dbcsr_multiply('T', 'N', rone, matrix_hc, matrix_x, rzero, qs_ot_env%matrix_buf2)
1204 CALL dbcsr_multiply('T', 'N', rone, matrix_hc, qs_ot_env%matrix_c0, rzero, &
1247 SUBROUTINE qs_ot_get_derivative_taylor(matrix_hc, matrix_x, matrix_sx, matrix_gx, & argument
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H A Dqs_ot_minimizer.F60 SUBROUTINE ot_mini(qs_ot_env, matrix_hc) argument
62 TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hc local
86 CALL qs_ot_get_derivative(matrix_hc(ispin)%matrix, qs_ot_env(ispin)%matrix_x, &
90 CALL qs_ot_get_derivative_ref(matrix_hc(ispin)%matrix, &