/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | qs_ot_eigensolver.F | 90 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 …]
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H A D | qs_scf_block_davidson.F | 505 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 …]
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H A D | qs_ot.F | 706 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 [all …]
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H A D | qs_ot_minimizer.F | 60 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, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | qs_ot_eigensolver.F | 90 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 …]
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H A D | qs_scf_block_davidson.F | 505 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 …]
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H A D | qs_ot.F | 706 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 [all …]
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H A D | qs_ot_minimizer.F | 60 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, &
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