/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | ewald_methods_tb.F | 84 gmcharge, mcharge, calculate_forces, virial, use_virial, atprop) argument 91 REAL(KIND=dp), DIMENSION(:), INTENT(in) :: mcharge local 348 SUBROUTINE tb_ewald_overlap(gmcharge, mcharge, alpha, n_list, virial, use_virial, atprop) argument 351 REAL(KIND=dp), DIMENSION(:), INTENT(in) :: mcharge local
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H A D | efield_tb_methods.F | 71 …SUBROUTINE efield_tb_matrix(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy) argument 76 REAL(dp), DIMENSION(:), INTENT(in) :: mcharge local 120 … SUBROUTINE efield_tb_local(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy) argument 124 REAL(dp), DIMENSION(:), INTENT(in) :: mcharge local 269 … SUBROUTINE efield_tb_berry(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy) argument 273 REAL(dp), DIMENSION(:), INTENT(in) :: mcharge local 521 … SUBROUTINE dfield_tb_berry(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy) argument 525 REAL(dp), DIMENSION(:), INTENT(in) :: mcharge local
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H A D | mulliken.F | 421 SUBROUTINE mulliken_charges_b(p_matrix, s_matrix, para_env, mcharge) argument 426 REAL(KIND=dp), DIMENSION(:, :), POINTER :: mcharge local 451 SUBROUTINE mulliken_charges_c(p_matrix, s_matrix, para_env, mcharge, dmcharge) argument 455 REAL(KIND=dp), DIMENSION(:, :), POINTER :: mcharge, dmcharge local 479 SUBROUTINE mulliken_charges_s(p_matrix, s_matrix, para_env, mcharge) argument 483 REAL(KIND=dp), DIMENSION(:) :: mcharge local 562 SUBROUTINE mulliken_charges_bkp(p_matrix_kp, s_matrix_kp, para_env, mcharge) argument 566 REAL(KIND=dp), DIMENSION(:, :), POINTER :: mcharge local 612 mcharge, dmcharge) argument 616 REAL(KIND=dp), DIMENSION(:, :), POINTER :: mcharge, dmcharge local
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H A D | xtb_ehess.F | 75 SUBROUTINE xtb_coulomb_hessian(qs_env, ks_matrix, charges1, mcharge1, mcharge) argument 80 REAL(dp), DIMENSION(:) :: mcharge1, mcharge local 300 SUBROUTINE dftb3_diagonal_hessian(qs_env, ks_matrix, mcharge, mcharge1, xgamma) argument 304 REAL(dp), DIMENSION(:) :: mcharge, mcharge1, xgamma local
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H A D | qmmm_tb_coulomb.F | 70 SUBROUTINE build_tb_coulomb_qmqm(qs_env, ks_matrix, rho, mcharge, energy, & argument 76 REAL(dp), DIMENSION(:) :: mcharge local
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H A D | qs_dftb3_methods.F | 71 SUBROUTINE build_dftb3_diagonal(qs_env, ks_matrix, rho, mcharge, energy, xgamma, zeff, & argument 77 REAL(dp), DIMENSION(:), INTENT(in) :: mcharge local
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H A D | qs_dftb_coulomb.F | 99 SUBROUTINE build_dftb_coulomb(qs_env, ks_matrix, rho, mcharge, energy, & argument 105 REAL(dp), DIMENSION(:) :: mcharge local
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H A D | xtb_coulomb.F | 99 SUBROUTINE build_xtb_coulomb(qs_env, ks_matrix, rho, charges, mcharge, energy, & argument 106 REAL(dp), DIMENSION(:), INTENT(in) :: mcharge local
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H A D | minbas_wfn_analysis.F | 123 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: border, fnorm, mcharge, prmao local
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H A D | qs_scf_post_se.F | 477 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: mcharge local
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H A D | qmmm_tb_methods.F | 610 REAL(KIND=dp), DIMENSION(:), POINTER :: mcharge, qpot local 849 REAL(KIND=dp), DIMENSION(:), POINTER :: charges_mm, mcharge, qpot local
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H A D | qs_dftb_matrices.F | 518 REAL(KIND=dp), DIMENSION(:), POINTER :: mcharge, occupation_numbers local
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | ewald_methods_tb.F | 84 gmcharge, mcharge, calculate_forces, virial, use_virial, atprop) argument 91 REAL(KIND=dp), DIMENSION(:), INTENT(in) :: mcharge local 348 SUBROUTINE tb_ewald_overlap(gmcharge, mcharge, alpha, n_list, virial, use_virial, atprop) argument 351 REAL(KIND=dp), DIMENSION(:), INTENT(in) :: mcharge local
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H A D | efield_tb_methods.F | 71 …SUBROUTINE efield_tb_matrix(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy) argument 76 REAL(dp), DIMENSION(:), INTENT(in) :: mcharge local 120 … SUBROUTINE efield_tb_local(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy) argument 124 REAL(dp), DIMENSION(:), INTENT(in) :: mcharge local 269 … SUBROUTINE efield_tb_berry(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy) argument 273 REAL(dp), DIMENSION(:), INTENT(in) :: mcharge local 522 … SUBROUTINE dfield_tb_berry(qs_env, ks_matrix, rho, mcharge, energy, calculate_forces, just_energy) argument 526 REAL(dp), DIMENSION(:), INTENT(in) :: mcharge local
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H A D | mulliken.F | 421 SUBROUTINE mulliken_charges_b(p_matrix, s_matrix, para_env, mcharge) argument 426 REAL(KIND=dp), DIMENSION(:, :), POINTER :: mcharge local 451 SUBROUTINE mulliken_charges_c(p_matrix, s_matrix, para_env, mcharge, dmcharge) argument 455 REAL(KIND=dp), DIMENSION(:, :), POINTER :: mcharge, dmcharge local 479 SUBROUTINE mulliken_charges_s(p_matrix, s_matrix, para_env, mcharge) argument 483 REAL(KIND=dp), DIMENSION(:) :: mcharge local 562 SUBROUTINE mulliken_charges_bkp(p_matrix_kp, s_matrix_kp, para_env, mcharge) argument 566 REAL(KIND=dp), DIMENSION(:, :), POINTER :: mcharge local 612 mcharge, dmcharge) argument 616 REAL(KIND=dp), DIMENSION(:, :), POINTER :: mcharge, dmcharge local
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H A D | xtb_ehess.F | 75 SUBROUTINE xtb_coulomb_hessian(qs_env, ks_matrix, charges1, mcharge1, mcharge) argument 80 REAL(dp), DIMENSION(:) :: mcharge1, mcharge local 300 SUBROUTINE dftb3_diagonal_hessian(qs_env, ks_matrix, mcharge, mcharge1, xgamma) argument 304 REAL(dp), DIMENSION(:) :: mcharge, mcharge1, xgamma local
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H A D | qmmm_tb_coulomb.F | 70 SUBROUTINE build_tb_coulomb_qmqm(qs_env, ks_matrix, rho, mcharge, energy, & argument 76 REAL(dp), DIMENSION(:) :: mcharge local
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H A D | qs_dftb3_methods.F | 71 SUBROUTINE build_dftb3_diagonal(qs_env, ks_matrix, rho, mcharge, energy, xgamma, zeff, & argument 77 REAL(dp), DIMENSION(:), INTENT(in) :: mcharge local
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H A D | qs_dftb_coulomb.F | 99 SUBROUTINE build_dftb_coulomb(qs_env, ks_matrix, rho, mcharge, energy, & argument 105 REAL(dp), DIMENSION(:) :: mcharge local
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H A D | xtb_coulomb.F | 99 SUBROUTINE build_xtb_coulomb(qs_env, ks_matrix, rho, charges, mcharge, energy, & argument 106 REAL(dp), DIMENSION(:), INTENT(in) :: mcharge local
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H A D | minbas_wfn_analysis.F | 123 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: border, fnorm, mcharge, prmao local
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H A D | qs_scf_post_se.F | 477 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: mcharge local
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H A D | qmmm_tb_methods.F | 610 REAL(KIND=dp), DIMENSION(:), POINTER :: mcharge, qpot local 849 REAL(KIND=dp), DIMENSION(:), POINTER :: charges_mm, mcharge, qpot local
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H A D | qs_dftb_matrices.F | 518 REAL(KIND=dp), DIMENSION(:), POINTER :: mcharge, occupation_numbers local
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H A D | xtb_matrices.F | 966 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: mcharge local
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