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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/
H A Dtransform_alphasum_nc.f9035 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 …]
H A Daddusdynmat.f9070 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 …]
H A Dcompute_becsum_ph.f9039 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 …]
H A Dcompute_alphasum.f9040 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 …]
H A Dtransform_int_nc.f90140 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)
H A Dtransform_alphasum_so.f9044 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) +&
H A Daddusddens.f9067 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 …]
H A Daddusddense.f9050 integer :: ig, na, nt, ih, jh, ipert, ijh, is local
83 ijh = 0
87 ijh = ijh + 1
102 zsum = dbecsum (ijh, na, is,ipert)
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dtransform_becsum_nc.f9039 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 …]
H A Dpaw_symmetry.f90144 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 …]
H A Dtransform_becsum_so.f9044 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 * &
H A Dadd_paw_to_deeq.f9027 INTEGER :: na, nt, ih, jh, ijh local
33 ijh=0
36 ijh=ijh+1
38 ddd_paw(ijh,na,1:nspin)
H A Daddusforce.f9067 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)
H A Dsum_band.f901076 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 …]
H A Dpaw_init.f90185 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/
H A Dset_dbecsum_nc.f9094 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 …]
H A Daddusdbec.f9041 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
H A Dlocaldos.f9055 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 …]
H A Daddusldos.f9038 integer :: ig, na, nt, ih, jh, ijh, is local
62 ijh = 0
66 ijh = ijh + 1
75 qgm (ig) * becsum1 (ijh, na, is) * &
H A Daddusddenseq.f9050 integer :: ig, na, nt, ih, jh, ijh, is local
84 ijh = 0
88 ijh = ijh + 1
102 zsum = dbecsum (ijh, na, is, 1)
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dlocal_dos_mag.f90162 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 …]
H A Dlocal_dos1d.f9045 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 …]
H A Dlocal_dos.f9065 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/
H A Dpaw_add_symmetry.f90109 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 …]
H A Dlr_calc_dens.f9076 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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