wannier_sub.F File Reference
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Functions/Subroutines | |
| subroutine | CALC_GRADIENT (NTK, NTB, n_occ, NB, WF_CHARGE, WEIGHT_b, OVERLAP, tci, GRADIENT, TR_GRAD) |
| subroutine | CALC_OMEGA (NTK, NTB, n_occ, NB, VEC_b, ILS, WEIGHT_b, OVERLAP, WF_CHARGE, OMEGA_I, OMEGA_OD, OMEGA_D) |
| subroutine | UNITARY_GEN (NTK, n_occ, ILS, DIRECTION, DIRECTION2, STEP_LENGTH, UNITARY, U_ORG, U_OLD) |
| subroutine | UPDATE_OVERLAP (NTK, NTB, n_occ, NB, KPT, UNITARY, OVERLAP) |
| subroutine | A_MAT_UPDATE (NTK, NTB, NGAUSS, n_occ, UNITARY, A_MAT) |
| subroutine | CALC_OVERLAP (NTK, NTB, NTG, nvx, nvy, nvz, ik, ik_ib, NG0, KG0, N_BAND, SHIFT_b, C0_BRA, C0_KET, OVERLAP_TMP, N_BAND_BOTTOM) |
| subroutine | kcheck (ktmp, RWtmp) |
| subroutine | kcheck_trs (ktmp, RWtmp) |
| subroutine | kcheck_old (ktmp, RWtmp) |
| subroutine | make_KG0 (NTG, b1, b2, b3, Gcut, q1, q2, q3, KG0, NG) |
| subroutine | make_C0 (NTG, NTB, itrs, NG, KGtmp, RWtmp, rginvtmp, pgtmp, nnp, L1, L2, L3, packtmp, C0irr, C0_K) |
| subroutine | OUTER_PRODUCT (vec_x, vec_y, vec_z) |
| subroutine | BZcheck (ktmp, kflg) |
| subroutine | calc_NB_start_end (NK, NB, EIG, EL, EU, NB_start, NB_end) |
| subroutine | make_shift_vector (NTK, NB, ik, ibvec, SK0, b_LAT, SHIFT_b, ik_ib) |
| subroutine | make_amat (nigs, NTB, NTG, NG0, SK0, KG0, b1, b2, b3, TAU_GAUSS, ALPHA_GAUSS, loc_x, loc_y, loc_z, LGAUSS, MGAUSS, N_BAND, C0, N_BAND_BTM, NORM_GAUSS, VOLUME, A_TMP) |
| subroutine | make_pw (C0_I, wfunc, fftwk, NG0, KG0, NTG, nwx2, nwy2, nwz2, nfft1, nfft2, Nl123, fs, xmin, xmax, ymin, ymax, zmin, zmax, SK0, pw) |
| subroutine | make_bf (C0_I, wfunc, fftwk, NG0, KG0, NTG, nwx2, nwy2, nwz2, nfft1, nfft2, Nl123, fs, pw) |
| subroutine | search_ik (NTK, SK0, ktmp, ik) |
| subroutine | search_vis_range (ktmp, amin, amax, bmin, bmax, cmin, cmax) |
| subroutine | phase_fix_bf (nwx2, nwy2, nwz2, xmin, xmax, ymin, ymax, zmin, zmax, pw) |
Function Documentation
| subroutine A_MAT_UPDATE | ( | integer | NTK, | |
| integer | NTB, | |||
| integer | NGAUSS, | |||
| integer | n_occ, | |||
| complex(8),dimension(n_occ,n_occ,ntk) | UNITARY, | |||
| complex(8),dimension(ntb,ngauss,ntk) | A_MAT | |||
| ) |
Definition at line 362 of file wannier_sub.F.
Referenced by WANNIER().
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| subroutine BZcheck | ( | real(8),dimension(3),intent(in) | ktmp, | |
| integer,intent(out) | kflg | |||
| ) |
Definition at line 679 of file wannier_sub.F.
| subroutine CALC_GRADIENT | ( | integer | NTK, | |
| integer | NTB, | |||
| integer | n_occ, | |||
| integer | NB, | |||
| real(8),dimension(n_occ,ntk,nb) | WF_CHARGE, | |||
| real(8),dimension(nb) | WEIGHT_b, | |||
| complex(8),dimension(ntb,ntb,ntk,nb) | OVERLAP, | |||
| complex(8) | tci, | |||
| complex(8),dimension(n_occ,n_occ,ntk) | GRADIENT, | |||
| real(8),dimension(ntk) | TR_GRAD | |||
| ) |
Definition at line 1 of file wannier_sub.F.
Referenced by WANNIER().
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| subroutine calc_NB_start_end | ( | integer | NK, | |
| integer | NB, | |||
| real(8),dimension(nb,nk) | EIG, | |||
| real(8) | EL, | |||
| real(8) | EU, | |||
| integer | NB_start, | |||
| integer | NB_end | |||
| ) |
Definition at line 698 of file wannier_sub.F.
Referenced by WANNIER().
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| subroutine CALC_OMEGA | ( | integer | NTK, | |
| integer | NTB, | |||
| integer | n_occ, | |||
| integer | NB, | |||
| real(8),dimension(3,nb) | VEC_b, | |||
| integer | ILS, | |||
| real(8),dimension(nb) | WEIGHT_b, | |||
| complex(8),dimension(ntb,ntb,ntk,nb) | OVERLAP, | |||
| real(8),dimension(n_occ,ntk,nb) | WF_CHARGE, | |||
| real(8) | OMEGA_I, | |||
| real(8) | OMEGA_OD, | |||
| real(8) | OMEGA_D | |||
| ) |
Definition at line 73 of file wannier_sub.F.
Referenced by WANNIER().
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| subroutine CALC_OVERLAP | ( | integer | NTK, | |
| integer | NTB, | |||
| integer | NTG, | |||
| integer | nvx, | |||
| integer | nvy, | |||
| integer | nvz, | |||
| integer | ik, | |||
| integer | ik_ib, | |||
| integer,dimension(ntk) | NG0, | |||
| integer,dimension(3,ntg,ntk) | KG0, | |||
| integer,dimension(ntk) | N_BAND, | |||
| integer,dimension(3) | SHIFT_b, | |||
| complex(8),dimension(0:ntg,ntb) | C0_BRA, | |||
| complex(8),dimension(0:ntg,ntb) | C0_KET, | |||
| complex(8),dimension(ntb,ntb) | OVERLAP_TMP, | |||
| integer,dimension(ntk) | N_BAND_BOTTOM | |||
| ) |
Definition at line 390 of file wannier_sub.F.
Referenced by WANNIER().
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| subroutine kcheck | ( | real(8),dimension(3),intent(inout) | ktmp, | |
| integer,dimension(3),intent(out) | RWtmp | |||
| ) |
Definition at line 436 of file wannier_sub.F.
| subroutine kcheck_old | ( | real(8),dimension(3),intent(inout) | ktmp, | |
| integer,dimension(3),intent(out) | RWtmp | |||
| ) |
Definition at line 541 of file wannier_sub.F.
| subroutine kcheck_trs | ( | real(8),dimension(3),intent(inout) | ktmp, | |
| integer,dimension(3),intent(out) | RWtmp | |||
| ) |
Definition at line 489 of file wannier_sub.F.
| subroutine make_amat | ( | integer | nigs, | |
| integer | NTB, | |||
| integer | NTG, | |||
| integer | NG0, | |||
| real(8),dimension(3) | SK0, | |||
| integer,dimension(3,ntg) | KG0, | |||
| real(8),dimension(3) | b1, | |||
| real(8),dimension(3) | b2, | |||
| real(8),dimension(3) | b3, | |||
| real(8),dimension(3,nigs) | TAU_GAUSS, | |||
| real(8),dimension(nigs) | ALPHA_GAUSS, | |||
| real(8),dimension(3,nigs) | loc_x, | |||
| real(8),dimension(3,nigs) | loc_y, | |||
| real(8),dimension(3,nigs) | loc_z, | |||
| integer,dimension(nigs) | LGAUSS, | |||
| integer,dimension(nigs) | MGAUSS, | |||
| integer | N_BAND, | |||
| complex(8),dimension(ntg,ntb) | C0, | |||
| integer | N_BAND_BTM, | |||
| real(8),dimension(nigs) | NORM_GAUSS, | |||
| real(8) | VOLUME, | |||
| complex(8),dimension(ntb,nigs) | A_TMP | |||
| ) |
Definition at line 784 of file wannier_sub.F.
Referenced by WANNIER().
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| subroutine make_bf | ( | complex(8),dimension(ntg) | C0_I, | |
| real(8),dimension(nl123*2) | wfunc, | |||
| real(8),dimension(nl123*2) | fftwk, | |||
| integer | NG0, | |||
| integer,dimension(3,ntg) | KG0, | |||
| integer | NTG, | |||
| integer | nwx2, | |||
| integer | nwy2, | |||
| integer | nwz2, | |||
| integer | nfft1, | |||
| integer | nfft2, | |||
| integer | Nl123, | |||
| type(fft3_struct) | fs, | |||
| real(8),dimension(0:nwx2-1,0:nwy2-1,0:nwz2-1) | pw | |||
| ) |
Definition at line 1103 of file wannier_sub.F.
References fft_3d::fft3_bw().
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| subroutine make_C0 | ( | integer | NTG, | |
| integer | NTB, | |||
| 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,ntb) | C0irr, | |||
| complex(8),dimension(ntg,ntb) | C0_K | |||
| ) |
Definition at line 607 of file wannier_sub.F.
| 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 566 of file wannier_sub.F.
| subroutine make_pw | ( | complex(8),dimension(ntg) | C0_I, | |
| real(8),dimension(nl123*2) | wfunc, | |||
| real(8),dimension(nl123*2) | fftwk, | |||
| integer | NG0, | |||
| integer,dimension(3,ntg) | KG0, | |||
| integer | NTG, | |||
| integer,dimension(ymin) | nwx2, | |||
| integer,dimension(zmin) | nwy2, | |||
| integer,dimension(zmax) | nwz2, | |||
| integer | nfft1, | |||
| integer | nfft2, | |||
| integer | Nl123, | |||
| type(fft3_struct) | fs, | |||
| integer | xmin, | |||
| integer | xmax, | |||
| integer | ymin, | |||
| integer | ymax, | |||
| integer | zmin, | |||
| integer | zmax, | |||
| real(8),dimension(3) | SK0, | |||
| complex(8),dimension((xmin) | pw | |||
| ) |
Definition at line 1017 of file wannier_sub.F.
References fft_3d::fft3_bw().
Referenced by WANNIER().
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| subroutine make_shift_vector | ( | integer | NTK, | |
| integer | NB, | |||
| integer | ik, | |||
| integer | ibvec, | |||
| real(8),dimension(3,ntk) | SK0, | |||
| real(8),dimension(3,nb) | b_LAT, | |||
| integer,dimension(3) | SHIFT_b, | |||
| integer | ik_ib | |||
| ) |
Definition at line 726 of file wannier_sub.F.
Referenced by WANNIER().
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| subroutine OUTER_PRODUCT | ( | real(8),dimension(3) | vec_x, | |
| real(8),dimension(3) | vec_y, | |||
| real(8),dimension(3) | vec_z | |||
| ) |
Definition at line 670 of file wannier_sub.F.
| subroutine phase_fix_bf | ( | integer,dimension(ymin),intent(inout) | nwx2, | |
| integer,dimension(zmin),intent(inout) | nwy2, | |||
| integer,dimension(zmax),intent(inout) | nwz2, | |||
| integer,intent(in) | xmin, | |||
| integer,intent(in) | xmax, | |||
| integer,intent(in) | ymin, | |||
| integer,intent(in) | ymax, | |||
| integer,intent(in) | zmin, | |||
| integer,intent(in) | zmax, | |||
| complex(8),dimension((xmin),intent(inout) | pw | |||
| ) |
Definition at line 1212 of file wannier_sub.F.
Referenced by WANNIER().
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| subroutine search_ik | ( | integer | NTK, | |
| real(8),dimension(3,ntk) | SK0, | |||
| real(8),dimension(3) | ktmp, | |||
| integer | ik | |||
| ) |
Definition at line 1149 of file wannier_sub.F.
Referenced by WANNIER().
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| subroutine search_vis_range | ( | real(8),dimension(3),intent(in) | ktmp, | |
| integer,intent(out) | amin, | |||
| integer,intent(out) | amax, | |||
| integer,intent(out) | bmin, | |||
| integer,intent(out) | bmax, | |||
| integer,intent(out) | cmin, | |||
| integer,intent(out) | cmax | |||
| ) |
Definition at line 1178 of file wannier_sub.F.
Referenced by WANNIER().
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| subroutine UNITARY_GEN | ( | integer | NTK, | |
| integer | n_occ, | |||
| integer | ILS, | |||
| complex(8),dimension (n_occ,n_occ,ntk),intent(in) | DIRECTION, | |||
| complex(8),dimension(n_occ,n_occ,ntk),intent(in) | DIRECTION2, | |||
| real(8) | STEP_LENGTH, | |||
| complex(8),dimension(n_occ,n_occ,ntk) | UNITARY, | |||
| complex(8),dimension(n_occ,n_occ,ntk) | U_ORG, | |||
| complex(8),dimension(n_occ,n_occ,ntk) | U_OLD | |||
| ) |
Definition at line 211 of file wannier_sub.F.
References diagV().
Referenced by WANNIER().
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| subroutine UPDATE_OVERLAP | ( | integer | NTK, | |
| integer | NTB, | |||
| integer | n_occ, | |||
| integer | NB, | |||
| integer,dimension(ntk,nb) | KPT, | |||
| complex(8),dimension(n_occ,n_occ,ntk) | UNITARY, | |||
| complex(8),dimension(ntb,ntb,ntk,nb) | OVERLAP | |||
| ) |
Definition at line 320 of file wannier_sub.F.
Referenced by WANNIER().
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