/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
H A D | transform_alphasum_nc.f90 | 35 ijh=1 37 alphasum(ijh,ipol,na,1)= alphasum(ijh,ipol,na,1)+ & 38 alphasum_nc(ijh,ipol,na,1,1)+alphasum_nc(ijh,ipol,na,2,2) 40 alphasum(ijh,ipol,na,2)= alphasum(ijh,ipol,na,2)+ & 41 alphasum_nc(ijh,ipol,na,1,2)+alphasum_nc(ijh,ipol,na,2,1) 42 alphasum(ijh,ipol,na,3)= alphasum(ijh,ipol,na,3)+(0.d0,-1.d0)* & 44 alphasum(ijh,ipol,na,4)= alphasum(ijh,ipol,na,4)+ & 47 ijh=ijh+1 49 alphasum(ijh,ipol,na,1)= alphasum(ijh,ipol,na,1) + & 53 alphasum(ijh,ipol,na,2)= alphasum(ijh,ipol,na,2) + & [all …]
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H A D | addusdynmat.f90 | 70 ijh=1 79 becsum_nc(ijh,na,is1,is2) 87 ijh=ijh+1 92 do ijh = 1, dim 94 int4(ijh,ipol,jpol,na,is) * becsum(ijh,na,is) 106 ijh = 0 109 ijh = ijh + 1 117 alphasum_nc(ijh,jpol,na,is1,is2) 154 ijh = 0 157 ijh = ijh + 1 [all …]
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H A D | compute_becsum_ph.f90 | 39 integer :: ik, ikk, ikq, ijkb0, ijh, ikb, jkb, ih, jh, na, nt, ibnd local 57 ijh = 0 60 ijh = ijh + 1 66 becsum_nc(ijh,na,is1,is2) = & 67 becsum_nc(ijh,na,is1,is2) + wgg1* & 73 becsum(ijh,na,current_spin) = & 74 becsum(ijh,na,current_spin) + wgg1 * & 81 ijh = ijh + 1 87 becsum_nc(ijh,na,is1,is2) = & 88 becsum_nc(ijh,na,is1,is2)+ wgg1 * & [all …]
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H A D | compute_alphasum.f90 | 40 integer :: ik, ikk, ikq, ijkb0, ijh, ikb, jkb, ih, jh, na, nt, & local 68 ijh = 0 71 ijh = ijh + 1 78 alphasum_nc(ijh,ipol,na,is1,is2) = & 79 alphasum_nc(ijh,ipol,na,is1,is2)+wgg1* & 87 alphasum(ijh,ipol,na,current_spin) = & 96 ijh = ijh + 1 103 alphasum_nc(ijh,ipol,na,is1,is2) = & 104 alphasum_nc(ijh,ipol,na,is1,is2) & 113 alphasum(ijh,ipol,na,current_spin) = & [all …]
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H A D | transform_int_nc.f90 | 140 ijh=ijtoh(ih,jh,np) 145 int4(ijh,ipol,jpol,na,1)+int4(ijh,ipol,jpol,na,4) 147 int4(ijh,ipol,jpol,na,2)-(0.d0,1.d0)*int4(ijh,ipol,jpol,na,3) 149 int4(ijh,ipol,jpol,na,2)+(0.d0,1.d0)*int4(ijh,ipol,jpol,na,3) 151 int4(ijh,ipol,jpol,na,1)-int4(ijh,ipol,jpol,na,4) 153 int4_nc(ih,jh,ipol,jpol,na,1)= int4(ijh,ipol,jpol,na,1) 154 int4_nc(ih,jh,ipol,jpol,na,4)= int4(ijh,ipol,jpol,na,1) 189 ijh=ijtoh(ih,jh,np) 193 int5_so(ih,jh,ipol,jpol,na,nb,1)=int5(ijh,ipol,jpol,na,nb) 194 int5_so(ih,jh,ipol,jpol,na,nb,4)=int5(ijh,ipol,jpol,na,nb)
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H A D | transform_alphasum_so.f90 | 44 ijh=ijtoh(ih,jh,np) 55 alphasum(ijh,ipol,na,1)=alphasum(ijh,ipol,na,1)+fac*& 59 alphasum(ijh,ipol,na,2)=alphasum(ijh,ipol,na,2)+& 63 alphasum(ijh,ipol,na,3)=alphasum(ijh,ipol,na,3)+& 67 alphasum(ijh,ipol,na,4)=alphasum(ijh,ipol,na,4) +&
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H A D | addusddens.f90 | 67 integer :: ig, na, nt, ih, jh, mu, mode, ipert, is, ijh local 121 ijh = 0 125 ijh = ijh + 1 145 zsum = dbecsum (ijh, na, is, ipert) 147 zsum = 2.0_DP*dbecsum (ijh, na, is, ipert) 154 bb = becsum (ijh, na, is) 156 ( alphasum (ijh, 1, na, is) * u1 & 157 + alphasum (ijh, 2, na, is) * u2 & 158 + alphasum (ijh, 3, na, is) * u3) 159 IF (okpaw) becsumort(ijh,na,is,mode) = zsum [all …]
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H A D | addusddense.f90 | 50 integer :: ig, na, nt, ih, jh, ipert, ijh, is local 83 ijh = 0 87 ijh = ijh + 1 102 zsum = dbecsum (ijh, na, is,ipert)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | transform_becsum_nc.f90 | 39 becsum(ijh,na,1)= becsum(ijh,na,1)+ & 40 becsum_nc(ijh,na,1,1)+becsum_nc(ijh,na,2,2) 42 becsum(ijh,na,2)= becsum(ijh,na,2)+ & 43 becsum_nc(ijh,na,1,2)+becsum_nc(ijh,na,2,1) 44 becsum(ijh,na,3)= becsum(ijh,na,3)+(0.d0,-1.d0)* & 46 becsum(ijh,na,4)= becsum(ijh,na,4)+ & 49 ijh=ijh+1 51 becsum(ijh,na,1)= becsum(ijh,na,1) + & 55 becsum(ijh,na,2)= becsum(ijh,na,2) + & 61 becsum(ijh,na,4)= becsum(ijh,na,4) + & [all …]
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H A D | paw_symmetry.f90 | 144 becsym(ijh, ia, is) = becsym(ijh, ia, is) & 151 IF ( ih == jh ) becsym(ijh,ia,is) = .5_dp * becsym(ijh,ia,is) 224 becsym(ijh,ia,is+1) = becsym(ijh,ia,is+1) & 235 IF ( ih == jh ) becsym(ijh,ia,2:4) = .5_dp * becsym(ijh,ia,2:4) 400 dddsym(ijh, ia, is) = dddsym(ijh, ia, is) & 468 dddsym(ijh, ia, is+1) = dddsym(ijh, ia, is+1) & 649 becsym(ijh, ia, is, ipol) = becsym(ijh, ia, is,ipol) & 658 IF ( ih == jh ) becsym(ijh,ia,is,:) = .5_dp * becsym(ijh,ia,is,:) 749 IF ( ih == jh ) becsym(ijh,ia,is,:) = .5_dp * becsym(ijh,ia,is,:) 1264 becsym(ijh, ia, is, ipol) = becsym(ijh, ia, is,ipol) & [all …]
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H A D | transform_becsum_so.f90 | 44 ijh=ijtoh(ih,jh,np) 57 becsum(ijh,na,1)=becsum(ijh,na,1) + fac * & 61 becsum(ijh,na,2)=becsum(ijh,na,2)+fac * & 64 becsum(ijh,na,3)=becsum(ijh,na,3)+fac*(0.d0,-1.d0)*& 67 becsum(ijh,na,4)=becsum(ijh,na,4) + fac * &
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H A D | add_paw_to_deeq.f90 | 27 INTEGER :: na, nt, ih, jh, ijh local 33 ijh=0 36 ijh=ijh+1 38 ddd_paw(ijh,na,1:nspin)
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H A D | addusforce.f90 | 67 INTEGER :: ig, nt, ih, jh, ijh, nij, ipol, is, na, nb, nab local 126 ijh = 0 129 ijh = ijh + 1 130 CALL qvan2( ngm_l, ih, jh, nt, qmod, qgm(1,ijh), ylmk0 ) 185 DO ijh = 1, nij 187 ddeeq(ijh, nb, ipol, is) * becsum(ijh, na, is)
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H A D | sum_band.f90 | 1076 ijh = 0 1079 ijh = ijh + 1 1148 ijh=0 1151 ijh=ijh+1 1157 becsum(ijh,na,1)= becsum(ijh,na,1) + fac * & 1160 becsum(ijh,na,2)= becsum(ijh,na,2) + fac * & 1162 becsum(ijh,na,3)= becsum(ijh,na,3) + fac * DBLE( (0.d0,-1.d0)* & 1164 becsum(ijh,na,4)= becsum(ijh,na,4) + fac * & 1212 becsum(ijh,na,1)=becsum(ijh,na,1) + fac * & 1216 becsum(ijh,na,2)=becsum(ijh,na,2)+fac * & [all …]
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H A D | paw_init.f90 | 185 INTEGER :: ispin, na, nt, ijh, ih, jh, nb, mb local 201 ijh = 1 207 becsum(ijh,na,1) = upf(nt)%paw%oc(nb) / DBLE(2*nhtol(ih,nt)+1) 211 becsum(ijh,na,1) = 0.5_dp*(1._DP+starting_magnetization(nt))* & 218 becsum(ijh,na,1) = upf(nt)%paw%oc(nb)/DBLE(2*nhtol(ih,nt)+1) 220 becsum(ijh,na,2) = becsum(ijh,na,1) * & 223 becsum(ijh,na,3) = becsum(ijh,na,1) * & 226 becsum(ijh,na,4) = becsum(ijh,na,1) * & 233 ijh = ijh + 1 240 becsum(ijh,na,ispin) = becsum(ijh,na,ispin) + noise *2._DP*(.5_DP-randy()) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
H A D | set_dbecsum_nc.f90 | 94 dbecsum(ijh,na,4,mode)=dbecsum(ijh,na,4,mode) & 138 ijh=1 140 dbecsum(ijh,na,1,mode)= dbecsum(ijh,na,1,mode)+ & 143 dbecsum(ijh,na,2,mode)= dbecsum(ijh,na,2,mode)+ & 146 dbecsum(ijh,na,3,mode)= dbecsum(ijh,na,3,mode)+ & 149 dbecsum(ijh,na,4,mode)= dbecsum(ijh,na,4,mode)+ & 152 ijh=ijh+1 158 dbecsum(ijh,na,2,mode)= dbecsum(ijh,na,2,mode) + & 163 dbecsum(ijh,na,3,mode)= dbecsum(ijh,na,3,mode) + & 168 dbecsum(ijh,na,4,mode)= dbecsum(ijh,na,4,mode) + & [all …]
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H A D | addusdbec.f90 | 41 INTEGER :: na, nt, ih, jh, ibnd, ikb, jkb, ijh, startb, & local 92 ijh=ijtoh(ih,ih,nt) 94 dbecsum (ijh, na) = dbecsum (ijh, na) + & 98 ijh=ijtoh(ih,jh,nt) 101 dbecsum (ijh, na) = dbecsum (ijh, na) + & 105 ijh = ijh + 1
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H A D | localdos.f90 | 55 integer :: ikb, jkb, ijkb0, ih, jh, na, ijh, nt local 161 ijh = 1 167 becsum1_nc (ijh, na, is1, is2) = & 168 becsum1_nc (ijh, na, is1, is2) + w1 * & 174 becsum1 (ijh, na, current_spin) = & 175 becsum1 (ijh, na, current_spin) + w1 * & 178 ijh = ijh + 1 184 becsum1_nc(ijh,na,is1,is2) = & 185 becsum1_nc(ijh,na,is1,is2) + w1* & 191 becsum1 (ijh, na, current_spin) = & [all …]
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H A D | addusldos.f90 | 38 integer :: ig, na, nt, ih, jh, ijh, is local 62 ijh = 0 66 ijh = ijh + 1 75 qgm (ig) * becsum1 (ijh, na, is) * &
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H A D | addusddenseq.f90 | 50 integer :: ig, na, nt, ih, jh, ijh, is local 84 ijh = 0 88 ijh = ijh + 1 102 zsum = dbecsum (ijh, na, is, 1)
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
H A D | local_dos_mag.f90 | 162 becsum(ijh,na,2)=becsum(ijh,na,2)+ & 165 becsum(ijh,na,3)=becsum(ijh,na,3)+ & 169 becsum(ijh,na,4)=becsum(ijh,na,4)+ & 173 becsum(ijh,na,2)=becsum(ijh,na,2) & 183 becsum(ijh,na,4) = becsum(ijh,na,4) & 190 ijh = ijh + 1 198 becsum(ijh,na,2)=becsum(ijh,na,2)+( & 202 becsum(ijh,na,3)=becsum(ijh,na,3)+ & 207 becsum(ijh,na,4)=becsum(ijh,na,4)+ & 220 becsum(ijh,na,3)=becsum(ijh,na,3)+ & [all …]
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H A D | local_dos1d.f90 | 45 INTEGER :: npw, ikb, jkb, ijkb0, ih, jh, na, ijh, ipol, np local 155 ijh = 1 160 becsum(ijh,na,1)=becsum(ijh,na,1)+ w1* & 164 becsum(ijh,na,current_spin) = & 171 becsum(ijh,na,current_spin) = & 172 becsum(ijh,na,current_spin) + w1 * & 175 ijh = ijh + 1 180 becsum(ijh,na,1)=becsum(ijh,na,1) & 187 becsum(ijh,na,current_spin) = & 194 becsum(ijh,na,current_spin) = & [all …]
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H A D | local_dos.f90 | 65 INTEGER :: npw, ikb, jkb, ijkb0, ih, jh, kh, na, ijh, np local 282 ijh = 1 286 becsum(ijh,na,1)=becsum(ijh,na,1)+ w1* & 289 becsum(ijh,na,1) = becsum(ijh,na,1)+ & 295 ijh = ijh + 1 299 becsum(ijh,na,1)=becsum(ijh,na,1) & 305 becsum(ijh,na,1)= becsum(ijh,na,1)+ & 311 ijh = ijh + 1 315 ijh = 1 327 ijh = ijh + 1 [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/ |
H A D | paw_add_symmetry.f90 | 109 ijh = ijtoh(ih,jh,nt) 135 becsym(ijh, ia, is) = becsym(ijh, ia, is) & 143 IF ( ih == jh ) becsym(ijh,ia,is) = .5_dp * becsym(ijh,ia,is) 162 DO ijh=1,(nh(nt)*(nh(nt)+1))/2 164 mb(jpol)=dbecsum(ijh,ia,jpol+1) 181 ijh = ijtoh(ih,jh,nt) 212 becsym(ijh,ia,is+1)=becsym(ijh,ia,is+1) & 223 IF ( ih == jh ) becsym(ijh,ia,is) = .5_dp * becsym(ijh,ia,is) 235 DO ijh=1,(nh(nt)*(nh(nt)+1))/2 237 mb(jpol)=becsym(ijh,ia,jpol+1) [all …]
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H A D | lr_calc_dens.f90 | 76 INTEGER :: ijh,ih,jh,ikb,jkb,is local 517 ijh = 1 523 becsum(ijh,na,current_spin) = & 524 becsum(ijh,na,current_spin) + & 531 ijh = ijh + 1 537 becsum(ijh,na,current_spin) = & 548 ijh = ijh + 1 661 ijh = 1 667 becsum(ijh,na,current_spin) = & 677 ijh = ijh + 1 [all …]
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