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(git:6344619)
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(git:6344619)
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Coulomb matrices and screened interactions for imaginary-time GW. More...
Functions/Subroutines | |
| subroutine, public | compute_w (bs_env, qs_env, mat_chi_gamma_tau, fm_w_time) |
| Computes the screened Coulomb interaction on the imaginary-time grid, entirely in the RI auxiliary (PQ) basis: χ_PQ(iω) = Σ_τ w(ω,τ) cos(ωτ) χ_PQ(iτ) (cosine transform) ε(iω) = Id - V^0.5 M^-1 χ(iω) M^-1 V^0.5 (dielectric function) W(iω) = V^0.5 ( ε^-1(iω) - Id ) V^0.5 (correlation part only) W(iτ) = Σ_ω w̃(τ,ω) cos(ωτ) W(iω) (back transform) W(iτ) <- M^-1 W(iτ) M^-1 (fold in the RI metric) where V is the bare Coulomb matrix and M the RI metric. | |
| subroutine, public | get_w_mic (bs_env, qs_env, mat_chi_gamma_tau, fm_w_mic_time) |
| ... | |
| subroutine, public | compute_v_k_by_lattice_sum (bs_env, qs_env, cfm_v_kp, ikp_batch) |
| ... | |
| subroutine, public | compute_minvvsqrt_vsqrt (bs_env, qs_env, cfm_v_kp, cfm_v_sqrt_ikp, cfm_m_inv_v_sqrt_ikp, ikp) |
| ... | |
| subroutine, public | compute_fm_w_mic_freq_j_from_chi (bs_env, qs_env, fm_w_mic_freq_j, j_w, ikp, cfm_m_inv_v_sqrt_ikp, cfm_v_sqrt_ikp) |
| W_PQ^MIC(iω_j) from χ_PQ(iω_j,k=0) in bs_envfm_chi_Gamma_freq. | |
| subroutine, public | apply_extrapol_factor (bs_env, fm_w_mic_time) |
| ... | |
| subroutine, public | fm_read (fm, bs_env, mat_name, idx) |
| ... | |
| subroutine, public | fm_write (fm, matrix_index, matrix_name, qs_env, matrix) |
| Write a GW restart matrix when requested by the print key. | |
| subroutine, public | get_v_tr_r (v_tr_r, pot_type, regularization_ri, bs_env, qs_env) |
| ... | |
Coulomb matrices and screened interactions for imaginary-time GW.
| subroutine, public gw_compute_v_and_w::compute_w | ( | type(post_scf_bandstructure_type), pointer | bs_env, |
| type(qs_environment_type), pointer | qs_env, | ||
| type(dbcsr_p_type), dimension(:), pointer | mat_chi_gamma_tau, | ||
| type(cp_fm_type), dimension(:), allocatable | fm_w_time ) |
Computes the screened Coulomb interaction on the imaginary-time grid, entirely in the RI auxiliary (PQ) basis: χ_PQ(iω) = Σ_τ w(ω,τ) cos(ωτ) χ_PQ(iτ) (cosine transform) ε(iω) = Id - V^0.5 M^-1 χ(iω) M^-1 V^0.5 (dielectric function) W(iω) = V^0.5 ( ε^-1(iω) - Id ) V^0.5 (correlation part only) W(iτ) = Σ_ω w̃(τ,ω) cos(ωτ) W(iω) (back transform) W(iτ) <- M^-1 W(iτ) M^-1 (fold in the RI metric) where V is the bare Coulomb matrix and M the RI metric.
| bs_env | ... |
| qs_env | ... |
| mat_chi_Gamma_tau | ... |
| fm_W_time | ... |
Definition at line 114 of file gw_compute_V_and_W.F.
| subroutine, public gw_compute_v_and_w::get_w_mic | ( | type(post_scf_bandstructure_type), pointer | bs_env, |
| type(qs_environment_type), pointer | qs_env, | ||
| type(dbcsr_p_type), dimension(:), pointer | mat_chi_gamma_tau, | ||
| type(cp_fm_type), dimension(:), allocatable | fm_w_mic_time ) |
...
| bs_env | ... |
| qs_env | ... |
| mat_chi_Gamma_tau | ... |
| fm_W_MIC_time | ... |
Definition at line 203 of file gw_compute_V_and_W.F.
| subroutine, public gw_compute_v_and_w::compute_v_k_by_lattice_sum | ( | type(post_scf_bandstructure_type), pointer | bs_env, |
| type(qs_environment_type), pointer | qs_env, | ||
| type(cp_cfm_type), dimension(:), allocatable | cfm_v_kp, | ||
| integer | ikp_batch ) |
...
| bs_env | ... |
| qs_env | ... |
| cfm_V_kp | ... |
| ikp_batch | ... |
Definition at line 336 of file gw_compute_V_and_W.F.
| subroutine, public gw_compute_v_and_w::compute_minvvsqrt_vsqrt | ( | type(post_scf_bandstructure_type), pointer | bs_env, |
| type(qs_environment_type), pointer | qs_env, | ||
| type(cp_cfm_type), dimension(:), allocatable | cfm_v_kp, | ||
| type(cp_cfm_type) | cfm_v_sqrt_ikp, | ||
| type(cp_cfm_type) | cfm_m_inv_v_sqrt_ikp, | ||
| integer | ikp ) |
...
| bs_env | ... |
| qs_env | ... |
| cfm_V_kp | ... |
| cfm_V_sqrt_ikp | ... |
| cfm_M_inv_V_sqrt_ikp | ... |
| ikp | ... |
Definition at line 439 of file gw_compute_V_and_W.F.
| subroutine, public gw_compute_v_and_w::compute_fm_w_mic_freq_j_from_chi | ( | type(post_scf_bandstructure_type), pointer | bs_env, |
| type(qs_environment_type), pointer | qs_env, | ||
| type(cp_fm_type) | fm_w_mic_freq_j, | ||
| integer | j_w, | ||
| integer | ikp, | ||
| type(cp_cfm_type) | cfm_m_inv_v_sqrt_ikp, | ||
| type(cp_cfm_type) | cfm_v_sqrt_ikp ) |
W_PQ^MIC(iω_j) from χ_PQ(iω_j,k=0) in bs_envfm_chi_Gamma_freq.
| bs_env | ... |
| qs_env | ... |
| fm_W_MIC_freq_j | ... |
| j_w | ... |
| ikp | ... |
| cfm_M_inv_V_sqrt_ikp | ... |
| cfm_V_sqrt_ikp | ... |
Definition at line 658 of file gw_compute_V_and_W.F.
| subroutine, public gw_compute_v_and_w::apply_extrapol_factor | ( | type(post_scf_bandstructure_type), pointer | bs_env, |
| type(cp_fm_type), dimension(:), allocatable | fm_w_mic_time ) |
...
| bs_env | ... |
| fm_W_MIC_time | ... |
Definition at line 766 of file gw_compute_V_and_W.F.
| subroutine, public gw_compute_v_and_w::fm_read | ( | type(cp_fm_type) | fm, |
| type(post_scf_bandstructure_type), pointer | bs_env, | ||
| character(len=*) | mat_name, | ||
| integer | idx ) |
...
| fm | ... |
| bs_env | ... |
| mat_name | ... |
| idx | ... |
Definition at line 957 of file gw_compute_V_and_W.F.
| subroutine, public gw_compute_v_and_w::fm_write | ( | type(cp_fm_type) | fm, |
| integer | matrix_index, | ||
| character(len=*) | matrix_name, | ||
| type(qs_environment_type), pointer | qs_env, | ||
| type(dbcsr_type), intent(in), optional | matrix ) |
Write a GW restart matrix when requested by the print key.
| fm | Matrix to write, or reusable conversion buffer when matrix is supplied. |
| matrix_index | ... |
| matrix_name | ... |
| qs_env | ... |
| matrix | Optional DBCSR source, converted to fm only when output is enabled. |
Definition at line 1002 of file gw_compute_V_and_W.F.
| subroutine, public gw_compute_v_and_w::get_v_tr_r | ( | real(kind=dp), dimension(:, :, :), allocatable | v_tr_r, |
| type(libint_potential_type) | pot_type, | ||
| real(kind=dp) | regularization_ri, | ||
| type(post_scf_bandstructure_type), pointer | bs_env, | ||
| type(qs_environment_type), pointer | qs_env ) |
...
| V_tr_R | ... |
| pot_type | ... |
| regularization_RI | ... |
| bs_env | ... |
| qs_env | ... |
Definition at line 1192 of file gw_compute_V_and_W.F.
1.15.0