chiqw_sub.F File Reference
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Functions/Subroutines | |
| subroutine | search_kq (NTK, SK0, q1, q2, q3, ik, ikq, shift_G) |
| subroutine | search_list (SQI, SQ) |
| subroutine | calc_InterStateMatrix (NTK, NTG, NG0, KG0, C0_K, C0_KQ, ik, ikq, nwx2, nwy2, nwz2, nfft1, nfft2, Nl123, wfunc, fftwk, fs, LG0, NG_for_eps, shift_G, m_tmp) |
| subroutine | calc_VMab (NTK, NTG, NG0, KG0, C0_K, C0_KQ, ik, b1, b2, b3, vm) |
| subroutine | calc_VMaa (NTK, NTG, NG0, KG0, C0_K, C0_KQ, ik, b1, b2, b3, SKT, vm) |
| subroutine | make_C0 (NTG, itrs, NG, KGtmp, RWtmp, rginvtmp, pgtmp, nnp, L1, L2, L3, packtmp, OCCtmp, C0_K) |
| subroutine | make_index_kpt (NTK, nkb1, nkb2, nkb3, SK0, index_kpt) |
| subroutine | calc_eps_rpa (NTG, NG_for_eps, LG0, q1, q2, q3, b1, b2, b3, chi0, tpi, eps_rpa, file_num_chi, file_num_eps) |
| subroutine | calc_eps_rpa_q_0 (NTG, NG_for_eps, LG0, q1, q2, q3, b1, b2, b3, chi0, tpi, No_G_0, eps_rpa, wd, delt, wcmplx, file_num_chi, file_num_eps) |
| subroutine | judge_FermiInside (NTK, NTB, E_EIG, FermiEnergy, WindowInside, Tindx, E_AVE, band_max, band_min) |
| subroutine | judge_WindowInside (NTK, NTB, E_EIG, EL, EU, WindowInside, Tindx, E_AVE, band_max, band_min) |
| subroutine | kcheck (ktmp, RWtmp) |
| subroutine | kcheck_trs (ktmp, RWtmp) |
| subroutine | make_KG0 (NTG, b1, b2, b3, Gcut, q1, q2, q3, KG0, NG) |
| subroutine | OUTER_PRODUCT (vec_x, vec_y, vec_z) |
Function Documentation
| subroutine calc_eps_rpa | ( | integer | NTG, | |
| integer | NG_for_eps, | |||
| integer,dimension(3,ntg) | LG0, | |||
| real(8) | q1, | |||
| real(8) | q2, | |||
| real(8) | q3, | |||
| real(8),dimension(3) | b1, | |||
| real(8),dimension(3) | b2, | |||
| real(8),dimension(3) | b3, | |||
| complex(8),dimension(ng_for_eps,ng_for_eps) | chi0, | |||
| real(8) | tpi, | |||
| complex(8),dimension(ng_for_eps,ng_for_eps) | eps_rpa, | |||
| integer | file_num_chi, | |||
| integer | file_num_eps | |||
| ) |
Definition at line 392 of file chiqw_sub.F.
References invZGE().
Referenced by __chiqw.F__().
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| subroutine calc_eps_rpa_q_0 | ( | integer | NTG, | |
| integer | NG_for_eps, | |||
| integer,dimension(3,ntg) | LG0, | |||
| real(8) | q1, | |||
| real(8) | q2, | |||
| real(8) | q3, | |||
| real(8),dimension(3) | b1, | |||
| real(8),dimension(3) | b2, | |||
| real(8),dimension(3) | b3, | |||
| complex(8),dimension(ng_for_eps,ng_for_eps) | chi0, | |||
| real(8) | tpi, | |||
| integer | No_G_0, | |||
| complex(8),dimension(ng_for_eps,ng_for_eps) | eps_rpa, | |||
| real(8) | wd, | |||
| real(8) | delt, | |||
| complex(8) | wcmplx, | |||
| integer | file_num_chi, | |||
| integer | file_num_eps | |||
| ) |
Definition at line 465 of file chiqw_sub.F.
References m_rdinput::delt, and invZGE().
Referenced by __chiqw.F__().
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| subroutine calc_InterStateMatrix | ( | integer | NTK, | |
| integer | NTG, | |||
| integer,dimension(ntk) | NG0, | |||
| integer,dimension(3,ntg,ntk) | KG0, | |||
| complex(8),dimension(ntg) | C0_K, | |||
| complex(8),dimension(ntg) | C0_KQ, | |||
| integer | ik, | |||
| integer | ikq, | |||
| integer | nwx2, | |||
| integer | nwy2, | |||
| integer | nwz2, | |||
| integer | nfft1, | |||
| integer | nfft2, | |||
| integer | Nl123, | |||
| real(8),dimension(nl123*2) | wfunc, | |||
| real(8),dimension(nl123*2) | fftwk, | |||
| type(fft3_struct) | fs, | |||
| integer,dimension(3,ntg) | LG0, | |||
| integer | NG_for_eps, | |||
| integer,dimension(3) | shift_G, | |||
| complex(8),dimension(ng_for_eps) | m_tmp | |||
| ) |
Definition at line 97 of file chiqw_sub.F.
References fft_3d::fft3_bw(), and fft_3d::fft3_fw().
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| subroutine calc_VMaa | ( | integer | NTK, | |
| integer | NTG, | |||
| integer,dimension(ntk) | NG0, | |||
| integer,dimension(3,ntg,ntk) | KG0, | |||
| complex(8),dimension(ntg) | C0_K, | |||
| complex(8),dimension(ntg) | C0_KQ, | |||
| integer | ik, | |||
| real(8),dimension(3) | b1, | |||
| real(8),dimension(3) | b2, | |||
| real(8),dimension(3) | b3, | |||
| real(8),dimension(3) | SKT, | |||
| complex(8),dimension(3) | vm | |||
| ) |
Definition at line 234 of file chiqw_sub.F.
Referenced by __chiqw.F__().
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| subroutine calc_VMab | ( | integer | NTK, | |
| integer | NTG, | |||
| integer,dimension(ntk) | NG0, | |||
| integer,dimension(3,ntg,ntk) | KG0, | |||
| complex(8),dimension(ntg) | C0_K, | |||
| complex(8),dimension(ntg) | C0_KQ, | |||
| integer | ik, | |||
| real(8),dimension(3) | b1, | |||
| real(8),dimension(3) | b2, | |||
| real(8),dimension(3) | b3, | |||
| complex(8),dimension(3) | vm | |||
| ) |
Definition at line 207 of file chiqw_sub.F.
Referenced by __chiqw.F__().
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| subroutine judge_FermiInside | ( | integer | NTK, | |
| integer | NTB, | |||
| real(8),dimension(ntb,ntk) | E_EIG, | |||
| real(8) | FermiEnergy, | |||
| integer,dimension(ntb) | WindowInside, | |||
| integer,dimension(ntb) | Tindx, | |||
| real(8),dimension(ntb) | E_AVE, | |||
| real(8),dimension(ntb) | band_max, | |||
| real(8),dimension(ntb) | band_min | |||
| ) |
Definition at line 582 of file chiqw_sub.F.
Referenced by __chiqw.F__().
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| subroutine judge_WindowInside | ( | integer | NTK, | |
| integer | NTB, | |||
| real(8),dimension(ntb,ntk) | E_EIG, | |||
| real(8) | EL, | |||
| real(8) | EU, | |||
| integer,dimension(ntb) | WindowInside, | |||
| integer,dimension(ntb) | Tindx, | |||
| real(8),dimension(ntb) | E_AVE, | |||
| real(8),dimension(ntb) | band_max, | |||
| real(8),dimension(ntb) | band_min | |||
| ) |
Definition at line 627 of file chiqw_sub.F.
Referenced by __chiqw.F__().
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| subroutine kcheck | ( | real(8),dimension(3),intent(inout) | ktmp, | |
| integer,dimension(3),intent(out) | RWtmp | |||
| ) |
Definition at line 680 of file chiqw_sub.F.
| subroutine kcheck_trs | ( | real(8),dimension(3),intent(inout) | ktmp, | |
| integer,dimension(3),intent(out) | RWtmp | |||
| ) |
Definition at line 733 of file chiqw_sub.F.
| subroutine make_C0 | ( | integer | NTG, | |
| integer | itrs, | |||
| integer | NG, | |||
| integer,dimension(3,ntg) | KGtmp, | |||
| integer,dimension(3) | RWtmp, | |||
| real(8),dimension(3,3) | rginvtmp, | |||
| integer,dimension(3) | pgtmp, | |||
| integer | nnp, | |||
| integer | L1, | |||
| integer | L2, | |||
| integer | L3, | |||
| integer,dimension(-l1:l1,-l2:l2,-l3:l3) | packtmp, | |||
| complex(8),dimension(ntg) | OCCtmp, | |||
| complex(8),dimension(ntg) | C0_K | |||
| ) |
Definition at line 264 of file chiqw_sub.F.
Referenced by __chiqw.F__(), and WANNIER().
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| subroutine make_index_kpt | ( | integer | NTK, | |
| integer | nkb1, | |||
| integer | nkb2, | |||
| integer | nkb3, | |||
| real(8),dimension(3,ntk) | SK0, | |||
| integer,dimension(nkb1,nkb2,nkb3) | index_kpt | |||
| ) |
Definition at line 324 of file chiqw_sub.F.
Referenced by __chiqw.F__(), m_dos::calc_dos(), calc_dos_GW(), calc_dos_KS(), m_dos::calc_pdos(), m_dmx::make_dmx(), m_dmx::make_xow(), m_wrt_frmsf::wrt_frmsf(), and m_dos::wrt_pdos().
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| subroutine make_KG0 | ( | integer,intent(in) | NTG, | |
| real(8),dimension(3),intent(in) | b1, | |||
| real(8),dimension(3),intent(in) | b2, | |||
| real(8),dimension(3),intent(in) | b3, | |||
| real(8),intent(in) | Gcut, | |||
| real(8),intent(in) | q1, | |||
| real(8),intent(in) | q2, | |||
| real(8),intent(in) | q3, | |||
| integer,dimension(3,ntg),intent(out) | KG0, | |||
| integer,intent(out) | NG | |||
| ) |
Definition at line 785 of file chiqw_sub.F.
| subroutine OUTER_PRODUCT | ( | real(8),dimension(3) | vec_x, | |
| real(8),dimension(3) | vec_y, | |||
| real(8),dimension(3) | vec_z | |||
| ) |
Definition at line 826 of file chiqw_sub.F.
| subroutine search_kq | ( | integer | NTK, | |
| real(8),dimension(3,ntk) | SK0, | |||
| real(8) | q1, | |||
| real(8) | q2, | |||
| real(8) | q3, | |||
| integer | ik, | |||
| integer | ikq, | |||
| integer,dimension(3) | shift_G | |||
| ) |
Definition at line 1 of file chiqw_sub.F.
| subroutine search_list | ( | real(8),dimension(3) | SQI, | |
| real(8),dimension(3) | SQ | |||
| ) |
Definition at line 77 of file chiqw_sub.F.
Referenced by __chiqw.F__().
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