/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/ |
H A D | lr_sym_eels.f90 | 26 USE lr_symm_base, ONLY : minus_q, nsymq, irotmq, gi, gimq 44 IF (nsymq==1) RETURN 55 ALLOCATE ( ftau(3, nsymq), s_scaled(3,3, nsymq) ) 56 CALL scale_sym_ops (nsymq, s, ft, dfftp%nr1, dfftp%nr2, dfftp%nr3, & 114 DO isym = 1, nsymq 128 DO isym = 1, nsymq 138 DO isym = 1, nsymq 151 DO isym = 1, nsymq 157 DO isym = 1, nsymq 163 DO isym = 1, nsymq [all …]
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H A D | lr_smallgq.f90 | 28 USE lr_symm_base, ONLY : nsymq, invsymq, gi, minus_q 61 nsymq = 1 111 nsymq = copy_sym ( nsym, sym ) 117 DO isym = 1, nsymq 147 DO isym = 1, nsymq 165 CALL mp_bcast (nsymq, ionode_id, intra_image_comm)
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H A D | lr_summary.f90 | 37 USE lr_symm_base, ONLY : irotmq, irgq, minus_q, nsymq 116 IF (nsymq.le.1.and..not.minus_q) THEN 120 WRITE( stdout, '(5x,i2," Sym.Ops. (with q -> -q+G )",/)') nsymq + 1 122 WRITE( stdout, '(5x,i2," Sym.Ops. (no q -> -q+G )",/)') nsymq 131 nsymtot = nsymq + 1 133 nsymtot = nsymq 138 IF (isymq.gt.nsymq) THEN
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | symmorphic_or_nzb.f90 | 19 USE lr_symm_base, ONLY : gi, nsymq 24 REAL(DP) :: ft_(3,nsymq) 26 is_symmorphic=.NOT.(ANY( ABS(ft(:,1:nsymq)) > 1.0d-8 ) ) 32 ft_(:,1:nsymq) = ft(:,1:nsymq) 33 CALL cryst_to_cart(nsymq, ft_, at, 1) 35 DO isym=1,nsymq 36 DO jsym=1,nsymq
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H A D | symdvscf.f90 | 27 USE lr_symm_base, ONLY : minus_q, irotmq, nsymq, gi, gimq 34 integer :: ftau(3,nsymq), s_scaled(3,3,nsymq) 51 if (nsymq == 1.and. (.not.minus_q) ) return 63 CALL scale_sym_ops( nsymq, s, ft, dfftp%nr1, dfftp%nr2, dfftp%nr3, & 101 do isym = 1, nsymq 110 do isym = 1, nsymq 116 do isym = 1, nsymq 136 do isym = 1, nsymq 140 do isym = 1, nsymq 144 do isym = 1, nsymq [all …]
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H A D | sym_dmag.f90 | 28 USE lr_symm_base, ONLY : minus_q, irotmq, nsymq, gi, gimq 39 integer :: ftau(3,nsymq), s_scaled(3,3,nsymq) 66 if (nsymq == 1.and. (.not.minus_q) ) return 78 CALL scale_sym_ops( nsymq, s, ft, dfftp%nr1, dfftp%nr2, dfftp%nr3, & 143 do isym = 1, nsymq 161 do isym = 1, nsymq 167 do isym = 1, nsymq 207 do isym = 1, nsymq 211 do isym = 1, nsymq 215 do isym = 1, nsymq [all …]
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H A D | obsolete.f90 | 81 nsymq = 0 91 nsymq = nsymq + 1 92 irgq (nsymq) = isym 252 DO isym=1,nsymq 654 nsymtot = nsymq + 1 656 nsymtot = nsymq 818 nsymtot = nsymq + 1 820 nsymtot = nsymq 1041 nsymq, irotmq local 1156 nsymq, irotmq local [all …]
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H A D | init_representations.f90 | 34 USE lr_symm_base, ONLY : gi, gimq, irotmq, minus_q, nsymq, invsymq, rtau 68 CALL set_small_group_of_q(nsymq,invsymq,minus_q) 77 CALL set_giq (xq,s,nsymq,nsym,irotmq,minus_q,gi,gimq) 84 IF (search_sym) CALL prepare_sym_analysis(nsymq,sr,t_rev,magnetic_sym) 91 CALL mp_bcast (nsymq, root, world_comm) 134 USE lr_symm_base, ONLY : nsymq 156 nsymq_iq(iq) = nsymq
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H A D | sym_def.f90 | 20 USE lr_symm_base, ONLY : minus_q, nsymq 39 if (nsymq == 1 .and. (.not.minus_q) ) return 60 do isym = 1, nsymq 71 def = w_def / DBLE(nsymq)
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H A D | symdynph_gq.f90 | 31 nsymq, irotmq local 76 if ( (nsymq == 1) .and. (.not.minus_q) ) return 114 if (nsymq == 1) return 121 do isymq = 1, nsymq 150 do isymq = 1, nsymq 177 phi (:, :, :, :) = phi (:, :, :, :) / DBLE(nsymq)
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H A D | elph_scdft_mod.f90 | 49 USE lr_symm_base, ONLY : minus_q, nsymq, rtau 78 nsymqbz = nsymq 79 IF(minus_q) nsymqbz = nsymq * 2 83 symq(1:3,1:3,1:nsymq) = s(1:3,1:3,1:nsymq) 84 IF(minus_q) symq(1:3,1:3,nsymq+1:nsymq+nsymq) = - s(1:3,1:3,1:nsymq) 101 CALL lint (nsymq, s, minus_q, at, bg, npk, 0, 0, 0, & 104 CALL lint (nsymq, s, minus_q, at, bg, npk, 0, 0, 0, &
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H A D | symdyn_munu.f90 | 10 bg, nsymq, nat, irotmq, minus_q) argument 20 nsymq, irotmq local 70 call symdynph_gq_new (xq, phi, s, invs, rtau, irt, nsymq, nat, &
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H A D | set_irr_sym.f90 | 29 USE lr_symm_base, ONLY : nsymq, irotmq, rtau, minus_q 64 nsymtot = nsymq + 1 66 nsymtot = nsymq 69 if (isymq.le.nsymq) then 153 if(isymq<=nsymq) then
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H A D | phq_summary.f90 | 45 USE lr_symm_base, ONLY : irotmq, minus_q, nsymq 158 if (nsymq.le.1.and..not.minus_q) then 163 nsymq + 1 165 WRITE( stdout, '(5x,i2," Sym.Ops. (no q -> -q+G )",/)') nsymq 173 nsymtot = nsymq + 1 175 nsymtot = nsymq 178 if (isymq.gt.nsymq) then
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H A D | set_irr.f90 | 42 USE lr_symm_base, ONLY : nsymq, minus_q, irotmq, gi, gimq, rtau 88 call random_matrix_new (irt,nsymq,minus_q,irotmq,nat,wdyn,lgamma) 93 call symdynph_gq_new (xq,wdyn,s,invs,rtau,irt,nsymq,nat,irotmq,minus_q) 143 CALL find_mode_sym_new (u, eigen, tau, nat, nsymq, s, sr, irt, xq, & 282 call mp_bcast (nsymq, ionode_id, intra_image_comm)
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H A D | phq_setup.f90 | 97 USE lr_symm_base, ONLY : gi, gimq, irotmq, minus_q, invsymq, nsymq, rtau 129 IF (nsymq==0) CALL errore('phq_setup', & 227 nsymq=nsym 235 IF (nsymq==0) CALL set_small_group_of_q(nsymq, invsymq, minus_q) 252 CALL set_giq (xq,s,nsymq,nsym,irotmq,minus_q,gi,gimq) 257 IF (search_sym) CALL prepare_sym_analysis(nsymq,sr,t_rev,magnetic_sym)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/HP/src/ |
H A D | hp_symdvscf.f90 | 23 USE lr_symm_base, ONLY : minus_q, irotmq, nsymq, gi, gimq 42 if (nsymq == 1 .and. (.not.minus_q) ) return 52 CALL scale_sym_ops( nsymq, s, ft, dfftp%nr1, dfftp%nr2, dfftp%nr3, & 110 DO isym = 1, nsymq 121 DO isym = 1, nsymq 132 do isym = 1, nsymq 142 do isym = 1, nsymq 157 do isym = 1, nsymq 163 do isym = 1, nsymq 169 do isym = 1, nsymq [all …]
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H A D | hp_summary_q.f90 | 29 USE lr_symm_base, ONLY : irotmq, minus_q, nsymq 54 IF (nsymq.le.1.and..not.minus_q) THEN 57 WRITE( stdout, '(/5x,"Number of symmetries in the small group of q, nsymq = ",i2)') nsymq 69 nsymtot = nsymq + 1 71 nsymtot = nsymq 76 IF (isymq.GT.nsymq) THEN
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H A D | hp_setup_q.f90 | 70 USE lr_symm_base, ONLY : gi, gimq, irotmq, minus_q, invsymq, nsymq, rtau 122 nsymq = nsym 140 CALL set_giq (xq,s,nsymq,nsym,irotmq,minus_q,gi,gimq) 145 is_symmorphic = .NOT.( ANY( ABS(ft(:,1:nsymq)) > 1.d-8 ) ) 152 DO isym = 1, nsymq
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H A D | hp_clean_q.f90 | 17 USE lr_symm_base, ONLY : nsymq 28 nsymq = 0
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/dports/science/quantum-espresso/q-e-qe-6.7.0/test-suite/not_epw_comp/ |
H A D | symdyn_munu.f90 | 10 bg, nsymq, nat, irotmq, minus_q) argument 20 nsymq, irotmq local 70 call symdynph_gq_new (xq, phi, s, invs, rtau, irt, nsymq, nat, & 90 bg, nsymq, nat, irotmq, minus_q) argument 101 nsymq, irotmq local
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/dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/ |
H A D | epw_summary.f90 | 35 USE lr_symm_base, ONLY : irotmq, minus_q, nsymq 123 IF (nsymq <= 1 .AND. .NOT. minus_q) THEN 128 nsymq + 1 130 WRITE(stdout, '(5x,i2," Sym.Ops. (no q -> -q+G )",/)') nsymq 137 nsymtot = nsymq + 1 139 nsymtot = nsymq 142 IF (isymq > nsymq) THEN
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H A D | epw_setup.f90 | 36 USE lr_symm_base, ONLY : gi, gimq, irotmq, minus_q, nsymq, invsymq, rtau 147 IF (nsymq == 0) THEN 148 CALL set_small_group_of_q(nsymq, invsymq, minus_q) 170 CALL set_giq(xq, s, nsymq, nsym, irotmq, minus_q, gi, gimq) 178 CALL prepare_sym_analysis(nsymq, sr, t_rev, magnetic_sym)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
H A D | setup_nscf.f90 | 46 USE lr_symm_base, ONLY : nsymq, invsymq, minus_q 91 CALL set_small_group_of_q(nsymq,invsymq,minus_q) 123 CALL irreducible_BZ (nrot, s, nsymq, minus_q, magnetic_sym, & 152 CALL opt_tetra_init(nsymq, s, time_reversal .AND. minus_q, t_rev, at, bg,&
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H A D | smallgq.f90 | 33 INTEGER, INTENT(IN) :: s (3, 3, 48), nsymq, nsym local 69 do isym = 1, nsymq 103 do isym = nsymq+1,nsym
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