Documentation for module qs_linres_types

Type definitiona for linear response calculations

source: qs_linres_types.F
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public Types:

polar_env_type
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realspaces_grid_p_type
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nablavks_atom_type
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linres_control_type
General settings for linear response calculations
jrho_atom_type
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nmr_env_type
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issc_env_type
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epr_env_type
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current_env_type
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public Subroutines/Functions:

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SUBROUTINE
epr_env_create (epr_env)
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SUBROUTINE
nmr_env_create (nmr_env)
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public Types:

TYPE :: current_env_type

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LOGICAL
:: full ...
LOGICAL
:: simple_done ...
LOGICAL
:: simple_converged ...
LOGICAL
:: do_qmmm ...
LOGICAL
:: use_old_gauge_atom ...
LOGICAL
:: chi_pbc ...
LOGICAL
:: do_selected_states ...
LOGICAL
:: gauge_init ...
LOGICAL
:: all_pert_op_done ...
LOGICAL,
DIMENSION(:,:), POINTER :: full_done ...
INTEGER
:: ref_count ...
INTEGER
:: nao ...
INTEGER
:: nstates ...
INTEGER
:: gauge ...
INTEGER
:: orb_center ...
INTEGER
:: nbr_center ...
INTEGER,
DIMENSION(:), POINTER :: list_cubes ...
INTEGER,
DIMENSION(:), POINTER :: selected_states_on_atom_list ...
INTEGER,
DIMENSION(:,:,:), POINTER :: statetrueindex ...
CHARACTER(30)
:: gauge_name ...
CHARACTER(30)
:: orb_center_name ...
REAL(dp)
:: chi_tensor ...
REAL(dp)
:: chi_tensor_loc ...
REAL(dp)
:: gauge_atom_radius ...
REAL(dp)
:: selected_states_atom_radius ...
REAL(dp),
DIMENSION(:,:), POINTER :: basisfun_center ...
DIMENSION(:), POINTER :: center_list ...
DIMENSION(:), POINTER :: centers_set ...
DIMENSION(:,:), POINTER :: psi1_p ...
DIMENSION(:,:), POINTER :: psi1_rxp ...
DIMENSION(:,:), POINTER :: psi1_d ...
DIMENSION(:,:), POINTER :: p_psi0 ...
DIMENSION(:,:), POINTER :: rxp_psi0 ...
DIMENSION(:), POINTER :: jrho1_atom_set ...
DIMENSION(:), POINTER :: jrho1_set ...
DIMENSION(:), POINTER :: rs_buf ...
DIMENSION(:), POINTER :: rs_gauge ...
DIMENSION(:), POINTER :: psi0_order ...

TYPE :: epr_env_type

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INTEGER
:: ref_count ...
REAL(dp)
:: g_free_factor ...
REAL(dp)
:: g_soo_chicorr_factor ...
REAL(dp)
:: g_soo_factor ...
REAL(dp)
:: g_so_factor ...
REAL(dp)
:: g_so_factor_gapw ...
REAL(dp)
:: g_zke_factor ...
REAL(dp)
:: g_zke ...
REAL(dp),
DIMENSION(:,:), POINTER :: g_total ...
REAL(dp),
DIMENSION(:,:), POINTER :: g_so ...
REAL(dp),
DIMENSION(:,:), POINTER :: g_soo ...
DIMENSION(:,:), POINTER :: nablavks_set ...
DIMENSION(:), POINTER :: nablavks_atom_set ...
DIMENSION(:,:), POINTER :: bind_set ...
DIMENSION(:,:), POINTER :: bind_atom_set ...
DIMENSION(:), POINTER :: vks_atom_set ...

TYPE :: issc_env_type

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INTEGER
:: ref_count ...
INTEGER
:: issc_natms ...
INTEGER,
DIMENSION(:), POINTER :: issc_on_atom_list ...
LOGICAL
:: interpolate_issc ...
LOGICAL
:: do_fc ...
LOGICAL
:: do_sd ...
LOGICAL
:: do_pso ...
LOGICAL
:: do_dso ...
REAL(dp)
:: issc_gapw_radius ...
REAL(dp)
:: issc_factor ...
REAL(dp)
:: issc_factor_gapw ...
REAL(dp),
DIMENSION(:,:,:,:,:), POINTER :: issc ...
REAL(dp),
DIMENSION(:,:,:,:,:), POINTER :: issc_loc ...
DIMENSION(:,:), POINTER :: psi1_efg ...
DIMENSION(:,:), POINTER :: psi1_pso ...
DIMENSION(:,:), POINTER :: efg_psi0 ...
DIMENSION(:,:), POINTER :: pso_psi0 ...
DIMENSION(:,:), POINTER :: dso_psi0 ...
DIMENSION(:,:), POINTER :: psi1_dso ...
DIMENSION(:), POINTER :: psi1_fc ...
DIMENSION(:), POINTER :: fc_psi0 ...
DIMENSION(:), POINTER :: matrix_efg ...
DIMENSION(:), POINTER :: matrix_pso ...
DIMENSION(:), POINTER :: matrix_dso ...
DIMENSION(:), POINTER :: matrix_fc ...

TYPE :: jrho_atom_type

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DIMENSION(:), POINTER :: cjc_h ...
DIMENSION(:), POINTER :: cjc_s ...
DIMENSION(:), POINTER :: cjc0_h ...
DIMENSION(:), POINTER :: cjc0_s ...
DIMENSION(:), POINTER :: cjc_ii_h ...
DIMENSION(:), POINTER :: cjc_ii_s ...
DIMENSION(:), POINTER :: cjc_iii_h ...
DIMENSION(:), POINTER :: cjc_iii_s ...
DIMENSION(:,:), POINTER :: jrho_vec_rad_h ...
DIMENSION(:,:), POINTER :: jrho_vec_rad_s ...
DIMENSION(:), POINTER :: jrho_h ...
DIMENSION(:), POINTER :: jrho_s ...
DIMENSION(:), POINTER :: jrho_a_h ...
DIMENSION(:), POINTER :: jrho_a_s ...
DIMENSION(:), POINTER :: jrho_b_h ...
DIMENSION(:), POINTER :: jrho_b_s ...
DIMENSION(:), POINTER :: jrho_a_h_ii ...
DIMENSION(:), POINTER :: jrho_a_s_ii ...
DIMENSION(:), POINTER :: jrho_b_h_ii ...
DIMENSION(:), POINTER :: jrho_b_s_ii ...
DIMENSION(:), POINTER :: jrho_a_h_iii ...
DIMENSION(:), POINTER :: jrho_a_s_iii ...
DIMENSION(:), POINTER :: jrho_b_h_iii ...
DIMENSION(:), POINTER :: jrho_b_s_iii ...

TYPE :: linres_control_type

General settings for linear response calculations


INTEGER
:: ref_count ...
INTEGER
:: property which quantity is to be calculated by LR
INTEGER
:: preconditioner_type ...
INTEGER
:: restart_every ...
REAL(dp)
:: energy_gap ...
INTEGER
:: max_iter ...
LOGICAL
:: localized_psi0 ...
LOGICAL
:: do_kernel the kernel is zero if the rho1 is zero as for the magnetic field perturbation
LOGICAL
:: converged ...
LOGICAL
:: linres_restart ...
LOGICAL
:: lr_triplet ...
REAL(dp)
:: eps ...
POINTER :: qs_loc_env ...
CHARACTER(8)
:: flag ...

TYPE :: nablavks_atom_type

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DIMENSION(:,:), POINTER :: nablavks_vec_rad_h ...
DIMENSION(:,:), POINTER :: nablavks_vec_rad_s ...

TYPE :: nmr_env_type

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INTEGER
:: ref_count ...
INTEGER
:: n_nics ...
INTEGER,
DIMENSION(:), POINTER :: cs_atom_list ...
INTEGER,
DIMENSION(:), POINTER :: do_calc_cs_atom ...
LOGICAL
:: do_nics ...
LOGICAL
:: interpolate_shift ...
REAL(dp)
:: shift_gapw_radius ...
REAL(dp)
:: shift_factor ...
REAL(dp)
:: shift_factor_gapw ...
REAL(dp)
:: chi_factor ...
REAL(dp)
:: chi_si2shiftppm ...
REAL(dp)
:: chi_si2ppmcgs ...
REAL(dp),
DIMENSION(:,:), POINTER :: r_nics ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: chemical_shift ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: chemical_shift_loc ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: chemical_shift_nics_loc ...
REAL(dp),
DIMENSION(:,:,:), POINTER :: chemical_shift_nics ...

TYPE :: polar_env_type

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INTEGER
:: ref_count ...
LOGICAL
:: do_raman ...
REAL(dp),
DIMENSION(:,:), POINTER :: polar ...
DIMENSION(:,:), POINTER :: psi1_dberry ...
DIMENSION(:,:), POINTER :: dberry_psi0 ...
DIMENSION(:,:), POINTER :: mo_derivs ...

TYPE :: realspaces_grid_p_type

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DIMENSION(:), POINTER :: rs ...

SUBROUTINEallocate_jrho_atom_rad(jrho1_atom, ispin, nr, na, max_iso_not0)

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Arguments:
POINTER
:: jrho1_atom ...
INTEGER,
INTENT(in)
:: ispin ...
INTEGER,
INTENT(in)
:: nr ...
INTEGER,
INTENT(in)
:: na ...
INTEGER,
INTENT(in)
:: max_iso_not0 ...

SUBROUTINEallocate_jrho_coeff(jrho1_atom_set, iatom, nsotot)

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Arguments:
POINTER
:: jrho1_atom_set(:) ...
INTEGER,
INTENT(in)
:: iatom ...
INTEGER,
INTENT(in)
:: nsotot ...

SUBROUTINEcurrent_env_create(current_env)

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Arguments:
:: current_env ...

SUBROUTINEdeallocate_jrho_atom_set(jrho_atom_set)

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Arguments:
POINTER
:: jrho_atom_set(:) ...

SUBROUTINEdeallocate_nablavks_atom_set(nablavks_atom_set)

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Arguments:
POINTER
:: nablavks_atom_set(:) ...

SUBROUTINEepr_env_create(epr_env)

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Arguments:
:: epr_env ...

SUBROUTINEget_current_env(current_env, simple_done, simple_converged, full_done, ref_count, nao, nstates, gauge, list_cubes, statetrueindex, gauge_name, basisfun_center, nbr_center, center_list, centers_set, psi1_p, psi1_rxp, psi1_d, p_psi0, rxp_psi0, jrho1_atom_set, jrho1_set, chi_tensor, chi_tensor_loc, gauge_atom_radius, rs_gauge, use_old_gauge_atom, chi_pbc, psi0_order)

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Arguments:
OPTIONAL
:: current_env ...
LOGICAL,
OPTIONAL
:: simple_done(6) ...
LOGICAL,
OPTIONAL
:: simple_converged(6) ...
LOGICAL,
OPTIONAL, POINTER
:: full_done(:,:) ...
INTEGER,
OPTIONAL
:: ref_count ...
INTEGER,
OPTIONAL
:: nao ...
INTEGER,
OPTIONAL
:: nstates(2) ...
INTEGER,
OPTIONAL
:: gauge ...
INTEGER,
OPTIONAL, POINTER
:: list_cubes(:) ...
INTEGER,
OPTIONAL, POINTER
:: statetrueindex(:,:,:) ...
CHARACTER(30),
OPTIONAL
:: gauge_name ...
REAL(dp),
OPTIONAL, POINTER
:: basisfun_center(:,:) ...
INTEGER,
OPTIONAL
:: nbr_center(2) ...
OPTIONAL, POINTER
:: center_list(:) ...
OPTIONAL, POINTER
:: centers_set(:) ...
OPTIONAL, POINTER
:: psi1_p(:,:) ...
OPTIONAL, POINTER
:: psi1_rxp(:,:) ...
OPTIONAL, POINTER
:: psi1_d(:,:) ...
OPTIONAL, POINTER
:: p_psi0(:,:) ...
OPTIONAL, POINTER
:: rxp_psi0(:,:) ...
OPTIONAL, POINTER
:: jrho1_atom_set(:) ...
OPTIONAL, POINTER
:: jrho1_set(:) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: chi_tensor(3,3,2) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: chi_tensor_loc(3,3,2) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: gauge_atom_radius ...
OPTIONAL, POINTER
:: rs_gauge(:) ...
LOGICAL,
OPTIONAL
:: use_old_gauge_atom ...
LOGICAL,
OPTIONAL
:: chi_pbc ...
OPTIONAL, POINTER
:: psi0_order(:) ...

SUBROUTINEget_epr_env(epr_env, g_total, g_so, g_soo, nablavks_set, nablavks_atom_set, bind_set, bind_atom_set)

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Arguments:
:: epr_env ...
REAL(dp),
OPTIONAL, POINTER
:: g_total(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: g_so(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: g_soo(:,:) ...
OPTIONAL, POINTER
:: nablavks_set(:,:) ...
OPTIONAL, POINTER
:: nablavks_atom_set(:) ...
OPTIONAL, POINTER
:: bind_set(:,:) ...
OPTIONAL, POINTER
:: bind_atom_set(:,:) ...

SUBROUTINEget_issc_env(issc_env, issc_on_atom_list, issc_gapw_radius, issc_loc, do_fc, do_sd, do_pso, do_dso, issc, interpolate_issc, psi1_efg, psi1_pso, psi1_dso, psi1_fc, efg_psi0, pso_psi0, dso_psi0, fc_psi0, matrix_efg, matrix_pso, matrix_dso, matrix_fc)

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Arguments:
:: issc_env ...
INTEGER,
OPTIONAL, POINTER
:: issc_on_atom_list(:) ...
REAL(dp),
OPTIONAL
:: issc_gapw_radius ...
REAL(dp),
OPTIONAL, POINTER
:: issc_loc(:,:,:,:,:) ...
LOGICAL,
OPTIONAL
:: do_fc ...
LOGICAL,
OPTIONAL
:: do_sd ...
LOGICAL,
OPTIONAL
:: do_pso ...
LOGICAL,
OPTIONAL
:: do_dso ...
REAL(dp),
OPTIONAL, POINTER
:: issc(:,:,:,:,:) ...
LOGICAL,
OPTIONAL
:: interpolate_issc ...
OPTIONAL, POINTER
:: psi1_efg(:,:) ...
OPTIONAL, POINTER
:: psi1_pso(:,:) ...
OPTIONAL, POINTER
:: psi1_dso(:,:) ...
OPTIONAL, POINTER
:: psi1_fc(:) ...
OPTIONAL, POINTER
:: efg_psi0(:,:) ...
OPTIONAL, POINTER
:: pso_psi0(:,:) ...
OPTIONAL, POINTER
:: dso_psi0(:,:) ...
OPTIONAL, POINTER
:: fc_psi0(:) ...
OPTIONAL, POINTER
:: matrix_efg(:) ...
OPTIONAL, POINTER
:: matrix_pso(:) ...
OPTIONAL, POINTER
:: matrix_dso(:) ...
OPTIONAL, POINTER
:: matrix_fc(:) ...

SUBROUTINEget_nmr_env(nmr_env, n_nics, cs_atom_list, do_calc_cs_atom, r_nics, chemical_shift, chemical_shift_loc, chemical_shift_nics_loc, chemical_shift_nics, shift_gapw_radius, do_nics, interpolate_shift)

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Arguments:
:: nmr_env ...
INTEGER,
INTENT(out),
OPTIONAL
:: n_nics ...
INTEGER,
OPTIONAL, POINTER
:: cs_atom_list(:) ...
INTEGER,
OPTIONAL, POINTER
:: do_calc_cs_atom(:) ...
REAL(dp),
OPTIONAL, POINTER
:: r_nics(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: chemical_shift(:,:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: chemical_shift_loc(:,:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: chemical_shift_nics_loc(:,:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: chemical_shift_nics(:,:,:) ...
REAL(dp),
INTENT(out),
OPTIONAL
:: shift_gapw_radius ...
LOGICAL,
INTENT(out),
OPTIONAL
:: do_nics ...
LOGICAL,
INTENT(out),
OPTIONAL
:: interpolate_shift ...

SUBROUTINEget_polar_env(polar_env, do_raman, dberry_psi0, polar, psi1_dberry, mo_derivs)

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Arguments:
:: polar_env ...
LOGICAL,
OPTIONAL
:: do_raman ...
OPTIONAL, POINTER
:: dberry_psi0(:,:) ...
REAL(dp),
OPTIONAL, POINTER
:: polar(:,:) ...
OPTIONAL, POINTER
:: psi1_dberry(:,:) ...
OPTIONAL, POINTER
:: mo_derivs(:,:) ...

SUBROUTINEinit_jrho_atom_set(jrho1_atom_set, atomic_kind_set, nspins)

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Arguments:
POINTER
:: jrho1_atom_set(:) ...
POINTER
:: atomic_kind_set(:) ...
INTEGER,
INTENT(in)
:: nspins ...

SUBROUTINEinit_nablavks_atom_set(nablavks_atom_set, atomic_kind_set, qs_kind_set, nspins)

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Arguments:
POINTER
:: nablavks_atom_set(:) ...
POINTER
:: atomic_kind_set(:) ...
POINTER
:: qs_kind_set(:) ...
INTEGER,
INTENT(in)
:: nspins ...

SUBROUTINEissc_env_create(issc_env)

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Arguments:
:: issc_env ...

SUBROUTINElinres_control_create(linres_control)

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Arguments:
POINTER
:: linres_control ...

SUBROUTINElinres_control_release(linres_control)

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Arguments:
POINTER
:: linres_control ...

SUBROUTINElinres_control_retain(linres_control)

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Arguments:
POINTER
:: linres_control ...

SUBROUTINEnmr_env_create(nmr_env)

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Arguments:
:: nmr_env ...

SUBROUTINEpolar_env_create(polar_env)

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Arguments:
:: polar_env ...

SUBROUTINEset2zero_jrho_atom_rad(jrho1_atom, ispin)

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Arguments:
POINTER
:: jrho1_atom ...
INTEGER,
INTENT(in)
:: ispin ...

SUBROUTINEset_current_env(current_env, jrho1_atom_set, jrho1_set)

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Arguments:
:: current_env ...
OPTIONAL, POINTER
:: jrho1_atom_set(:) ...
OPTIONAL, POINTER
:: jrho1_set(:) ...

SUBROUTINEset_epr_env(epr_env, g_free_factor, g_soo_chicorr_factor, g_soo_factor, g_so_factor, g_so_factor_gapw, g_zke_factor, nablavks_set, nablavks_atom_set)

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Arguments:
:: epr_env ...
REAL(dp),
INTENT(in),
OPTIONAL
:: g_free_factor ...
REAL(dp),
INTENT(in),
OPTIONAL
:: g_soo_chicorr_factor ...
REAL(dp),
INTENT(in),
OPTIONAL
:: g_soo_factor ...
REAL(dp),
INTENT(in),
OPTIONAL
:: g_so_factor ...
REAL(dp),
INTENT(in),
OPTIONAL
:: g_so_factor_gapw ...
REAL(dp),
INTENT(in),
OPTIONAL
:: g_zke_factor ...
OPTIONAL, POINTER
:: nablavks_set(:,:) ...
OPTIONAL, POINTER
:: nablavks_atom_set(:) ...