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Searched defs:mcharge (Results 1 – 25 of 30) sorted by relevance

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/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dewald_methods_tb.F84 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
H A Defield_tb_methods.F71 …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
H A Dmulliken.F421 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
H A Dxtb_ehess.F75 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
H A Dqmmm_tb_coulomb.F70 SUBROUTINE build_tb_coulomb_qmqm(qs_env, ks_matrix, rho, mcharge, energy, & argument
76 REAL(dp), DIMENSION(:) :: mcharge local
H A Dqs_dftb3_methods.F71 SUBROUTINE build_dftb3_diagonal(qs_env, ks_matrix, rho, mcharge, energy, xgamma, zeff, & argument
77 REAL(dp), DIMENSION(:), INTENT(in) :: mcharge local
H A Dqs_dftb_coulomb.F99 SUBROUTINE build_dftb_coulomb(qs_env, ks_matrix, rho, mcharge, energy, & argument
105 REAL(dp), DIMENSION(:) :: mcharge local
H A Dxtb_coulomb.F99 SUBROUTINE build_xtb_coulomb(qs_env, ks_matrix, rho, charges, mcharge, energy, & argument
106 REAL(dp), DIMENSION(:), INTENT(in) :: mcharge local
H A Dminbas_wfn_analysis.F123 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: border, fnorm, mcharge, prmao local
H A Dqs_scf_post_se.F477 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: mcharge local
H A Dqmmm_tb_methods.F610 REAL(KIND=dp), DIMENSION(:), POINTER :: mcharge, qpot local
849 REAL(KIND=dp), DIMENSION(:), POINTER :: charges_mm, mcharge, qpot local
H A Dqs_dftb_matrices.F518 REAL(KIND=dp), DIMENSION(:), POINTER :: mcharge, occupation_numbers local
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dewald_methods_tb.F84 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
H A Defield_tb_methods.F71 …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
H A Dmulliken.F421 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
H A Dxtb_ehess.F75 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
H A Dqmmm_tb_coulomb.F70 SUBROUTINE build_tb_coulomb_qmqm(qs_env, ks_matrix, rho, mcharge, energy, & argument
76 REAL(dp), DIMENSION(:) :: mcharge local
H A Dqs_dftb3_methods.F71 SUBROUTINE build_dftb3_diagonal(qs_env, ks_matrix, rho, mcharge, energy, xgamma, zeff, & argument
77 REAL(dp), DIMENSION(:), INTENT(in) :: mcharge local
H A Dqs_dftb_coulomb.F99 SUBROUTINE build_dftb_coulomb(qs_env, ks_matrix, rho, mcharge, energy, & argument
105 REAL(dp), DIMENSION(:) :: mcharge local
H A Dxtb_coulomb.F99 SUBROUTINE build_xtb_coulomb(qs_env, ks_matrix, rho, charges, mcharge, energy, & argument
106 REAL(dp), DIMENSION(:), INTENT(in) :: mcharge local
H A Dminbas_wfn_analysis.F123 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: border, fnorm, mcharge, prmao local
H A Dqs_scf_post_se.F477 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: mcharge local
H A Dqmmm_tb_methods.F610 REAL(KIND=dp), DIMENSION(:), POINTER :: mcharge, qpot local
849 REAL(KIND=dp), DIMENSION(:), POINTER :: charges_mm, mcharge, qpot local
H A Dqs_dftb_matrices.F518 REAL(KIND=dp), DIMENSION(:), POINTER :: mcharge, occupation_numbers local
H A Dxtb_matrices.F966 REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: mcharge local

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