| /dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/PH/ |
| H A D | transform_int_nc.f90 | 35 DO ipol=1,3
45 int1(ih,jh,ipol,na,1) - int1(ih,jh,ipol,na,4)
47 int1_nc(ih,jh,ipol,na,1)=int1(ih,jh,ipol,na,1)
48 int1_nc(ih,jh,ipol,na,4)=int1(ih,jh,ipol,na,1)
59 CONJG(int1(ih,jh,ipol,na,1) - int1(ih,jh,ipol,na,4))
61 int1_nc(ih,jh,ipol,na,1)=CONJG(int1(ih,jh,ipol,na,1))
62 int1_nc(ih,jh,ipol,na,4)=CONJG(int1(ih,jh,ipol,na,1))
98 int2_so(ih,jh,ipol,na,nb,1)=int2(ih,jh,ipol,na,nb)
99 int2_so(ih,jh,ipol,na,nb,4)=int2(ih,jh,ipol,na,nb)
141 DO ipol=1,3
[all …]
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| H A D | transform_alphasum_nc.f90 | 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)* &
43 (alphasum_nc(ijh,ipol,na,1,2)-alphasum_nc(ijh,ipol,na,2,1))
44 alphasum(ijh,ipol,na,4)= alphasum(ijh,ipol,na,4)+ &
45 alphasum_nc(ijh,ipol,na,1,1)-alphasum_nc(ijh,ipol,na,2,2)
49 alphasum(ijh,ipol,na,1)= alphasum(ijh,ipol,na,1) + &
50 (alphasum_nc(ijh,ipol,na,1,1)+alphasum_nc(ijh,ipol,na,2,2)) &
[all …]
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| H A D | symdynph_gq.f90 | 64 do ipol = 1, 3
66 phi (ipol, jpol, na, nb) = 0.5d0 * (phi (ipol, jpol, na, nb) &
68 phi (jpol, ipol, nb, na) = CONJG(phi (ipol, jpol, na, nb) )
83 do ipol = 1, 3
97 work (ipol, jpol) = work (ipol, jpol) + &
102 phip (ipol, jpol, na, nb) = (phi (ipol, jpol, na, nb) + &
127 arg = arg + (xq (ipol) * (rtau (ipol, irot, na) - &
137 work (ipol, jpol) = work (ipol, jpol) + &
141 work (ipol, jpol) = work (ipol, jpol) + &
160 phi(ipol,jpol,sna,snb)=phi(ipol,jpol,sna,snb) &
[all …]
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| H A D | add_dkmds.f90 | 107 do ipol = 1, 3
111 ( xk(ipol,ikk) + g(ipol,igk_k(ig,ikk)) )
116 ( xk(ipol,ikk) + g(ipol,igk_k(ig,ikk)) )
142 do ipol = 1, 3
180 uact (mu + ipol)
227 uact (mu + ipol)
228 ps2 (ikb, ipol, ibnd) = ps2 (ikb, ipol, ibnd) + &
238 uact (mu + ipol)
239 ps2 (ikb, ipol, ibnd) = ps2 (ikb, ipol, ibnd) + &
278 do ipol = 1, 3
[all …]
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| H A D | add_for_charges.f90 | 77 DO ipol=1,3
102 DO ipol=1,3
109 DO ipol=1,3
119 do ipol = 1, 3
125 ( xk(ipol,ikk) + g(ipol,igk_k(ig,ikk)) )
131 ( xk(ipol,ikk) + g(ipol,igk_k(ig,ikk)) )
151 do ipol = 1, 3
187 ps2 (ikb, ibnd, ipol) = ps2 (ikb, ibnd, ipol) + &
217 do ipol = 1, 3
230 aux (ig) = vkb(ig, ikb) * (xk(ipol, ikq) + g(ipol, igg) )
[all …]
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| H A D | sym_dmage.f90 | 38 do ipol = 1, 3
39 dvsym(:,:,:,is,ipol) = CMPLX(DBLE(dvsym(:,:,:,is,ipol)),0.d0,kind=DP)
46 do ipol = 1, 3
47 aux(:,:,:,is-1,ipol) = dvsym(:,:,:,is,ipol)
66 do ipol = 1, 3
69 dmags(is,ipol)=dmags(is,ipol) + &
92 dvsym(i,j,k,2,ipol) = dvsym(i,j,k,2,ipol) + mag(1)
93 dvsym(i,j,k,3,ipol) = dvsym(i,j,k,3,ipol) + mag(2)
94 dvsym(i,j,k,4,ipol) = dvsym(i,j,k,4,ipol) + mag(3)
101 do ipol = 1, 3
[all …]
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| /dports/science/plumed/plumed2-2.7.2/patches/qespresso-6.2.diff/PW/src/ |
| H A D | forces.f90 | 200 DO ipol = 1, 3
206 force(ipol,na) = force(ipol,na) + &
214 IF ( llondon ) force(ipol,na) = force(ipol,na) + force_disp(ipol,na)
215 IF ( ldftd3 ) force(ipol,na) = force(ipol,na) + force_d3(ipol,na)
216 IF ( lxdm ) force(ipol,na) = force(ipol,na) + force_disp_xdm(ipol,na)
218 IF ( ts_vdw ) force(ipol,na) = force(ipol,na) + 2.0_dp*FtsvdW(ipol,na)
219 IF ( tefield ) force(ipol,na) = force(ipol,na) + forcefield(ipol,na)
220 IF ( gate ) force(ipol,na) = force(ipol,na) + forcegate(ipol,na) ! TB
221 IF (lelfield) force(ipol,na) = force(ipol,na) + forces_bp_efield(ipol,na)
222 IF (do_comp_mt)force(ipol,na) = force(ipol,na) + force_mt(ipol,na)
[all …]
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
| H A D | forces.f90 | 197 DO ipol = 1, 3
203 force(ipol,na) = force(ipol,na) + &
211 IF ( llondon ) force(ipol,na) = force(ipol,na) + force_disp(ipol,na)
212 IF ( ldftd3 ) force(ipol,na) = force(ipol,na) + force_d3(ipol,na)
213 IF ( lxdm ) force(ipol,na) = force(ipol,na) + force_disp_xdm(ipol,na)
215 IF ( ts_vdw ) force(ipol,na) = force(ipol,na) + 2.0_dp*FtsvdW(ipol,na)
216 IF ( tefield ) force(ipol,na) = force(ipol,na) + forcefield(ipol,na)
217 IF ( gate ) force(ipol,na) = force(ipol,na) + forcegate(ipol,na) ! TB
218 IF (lelfield) force(ipol,na) = force(ipol,na) + forces_bp_efield(ipol,na)
219 IF (do_comp_mt) force(ipol,na) = force(ipol,na) + force_mt(ipol,na)
[all …]
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| H A D | add_bfield.f90 | 79 etcon = etcon + lambda * m2(ipol,na)*m2(ipol,na)
114 v(ir,ipol+1) = v(ir,ipol+1) + fact*m2(ipol,pointlist(ir))
137 m1(ipol) = m1(ipol) + rho(ir,ipol+1)
153 DO ipol=1,3
154 bfield(ipol) = -fact*(m1(ipol) - mcons(ipol,1))
156 v(ir,ipol+1) = v(ir,ipol+1) - bfield(ipol)
161 ( bfield(ipol), ipol=1,npol )
194 DO ipol = 1, 3
196 v(ir,ipol+1) = v(ir,ipol+1) + bfield(ipol)
218 (bfield(ipol), ipol=1,npol)
[all …]
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/HP/src/ |
| H A D | hp_summary_q.f90 | 104 & isymq, (sr(1,ipol,isym), ipol=1,3), ft1
106 & (sr(2,ipol,isym), ipol=1,3), ft2
113 & isymq, (s(1,ipol,isym), ipol=1,3)
115 & (s (2,ipol,isym), ipol=1,3)
117 & (s(3,ipol,isym), ipol=1,3)
119 & isymq, (sr(1,ipol,isym), ipol=1,3)
121 & (sr(2,ipol,isym), ipol=1,3)
123 & (sr(3,ipol,isym), ipol=1,3)
161 & ik, (xk(ipol,ik), ipol=1,3), wk(ik)
169 xkg (ipol) = at (1, ipol) * xk (1, ik) + &
[all …]
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/EPW/src/ |
| H A D | epw_summary.f90 | 102 & (apol, (at(ipol, apol), ipol = 1, 3), apol = 1, 3)
106 & (apol, (bg(ipol, apol), ipol = 1, 3), apol = 1, 3)
118 & (tau(ipol,na), ipol = 1, 3), na = 1, nat)
158 & (s(1, ipol, isym), ipol = 1, 3), ft(1,isym)
164 & (s(3,ipol,isym), ipol = 1, 3), ft(3,isym)
167 & (sr(1,ipol,isym), ipol = 1, 3), ft1
170 & (sr(2,ipol,isym), ipol = 1, 3), ft2
173 & (sr(3,ipol,isym), ipol = 1, 3), ft3
207 (xk_all(ipol, ik) , ipol = 1, 3), wk(ik)
214 xkg(ipol) = at(1, ipol) * xk_all(1, ik) + at(2, ipol) * xk_all(2, ik) &
[all …]
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/TDDFPT/src/ |
| H A D | lr_summary.f90 | 94 & (at (ipol, apol) , ipol = 1, 3) , apol = 1, 3)
98 & (bg (ipol, apol) , ipol = 1, 3) , apol = 1, 3)
110 &(tau (ipol, na) , ipol = 1, 3) , na = 1, nat)
168 isymq, (sr (1, ipol,isym) , ipol = 1, 3) , ft1
177 (s (2, ipol, isym), ipol = 1, 3)
179 (s (3, ipol, isym) , ipol = 1, 3)
184 (sr (2, ipol,isym) , ipol = 1, 3)
186 (sr (3, ipol,isym) , ipol = 1, 3)
212 (xk (ipol, ik) , ipol = 1, 3) , wk (ik)
220 xkg (ipol) = at (1, ipol) * xk (1, ik) + at (2, ipol) * xk (2, &
[all …]
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| /dports/science/plumed/plumed2-2.7.2/patches/qespresso-5.0.2.diff/PW/src/ |
| H A D | forces.f90 | 71 INTEGER :: ipol, na local
183 do ipol=1,3
192 DO ipol = 1, 3
198 force(ipol,na) = forcenl(ipol,na) + &
205 IF ( llondon ) force(ipol,na) = force(ipol,na) + force_disp(ipol,na)
206 IF ( tefield ) force(ipol,na) = force(ipol,na) + forcefield(ipol,na)
207 IF (lelfield) force(ipol,na) = force(ipol,na) + forces_bp_efield(ipol,na)
208 IF (do_comp_mt)force(ipol,na) = force(ipol,na) + force_mt(ipol,na)
212 IF (do_environ) force(ipol,na) = force(ipol,na) + force_environ(ipol,na)
223 force(ipol,na) = force(ipol,na) - sumfor / DBLE( nat )
[all …]
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/bse/ |
| H A D | lanczos.f90 | 164 b(1,ipol)=sqrt(bim1)
187 b(2,ipol)=sqrt(bi)
204 & ipol/10000,mod(ipol,10000)/1000,mod(ipol,1000)/100,mod(ipol,100)/10,mod(ipol,10)
219 & ipol/10000,mod(ipol,10000)/1000,mod(ipol,1000)/100,mod(ipol,100)/10,mod(ipol,10)
257 b(j,ipol)=sqrt(bi)
276 & ipol/10000,mod(ipol,10000)/1000,mod(ipol,1000)/100,mod(ipol,100)/10,mod(ipol,10)
291 & ipol/10000,mod(ipol,10000)/1000,mod(ipol,1000)/100,mod(ipol,100)/10,mod(ipol,10)
315 do ipol=1,3
317 write(*,*) 'ipol, it, a', ipol, j, a(j,ipol)
320 do ipol=1,3
[all …]
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| H A D | print_spectrum.f90 | 42 aspectrum(1:spectra_nstep,ipol)=prefac*aspectrum(1:spectra_nstep,ipol)
48 broad_abs(i,ipol)=broad_abs(i,ipol)+&
52 broad_abs(i, ipol)=broad_abs(i, ipol)/norm
58 do ipol=1,3
62 if (ipol==1) then
64 elseif (ipol==2) then
66 elseif (ipol==3) then
73 write(iun,*) omega_g(i),broad_abs(i,ipol),aspectrum(i,ipol)
80 do ipol=1,3
84 if (ipol==1) then
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/nwpwxc/ |
| H A D | nwpwxc_eval.F | 303 call dcopy(nq*ipol,0.0d0,0,dfdr,1)
1370 > ipol,nq,
1502 > ipol,nq,
1510 > ipol,nq,
1515 > ipol,nq,
1603 do ip = 1, nd1r(ipol)
1608 do ip = 1, nd2r(ipol)
1614 do ip = 1, nd1g(ipol)
1619 do ip = 1, nd2g(ipol)
1626 do ip = 1, nd1t(ipol)
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/nwpwxc/ |
| H A D | nwpwxc_eval.F | 303 call dcopy(nq*ipol,0.0d0,0,dfdr,1)
1370 > ipol,nq,
1502 > ipol,nq,
1510 > ipol,nq,
1515 > ipol,nq,
1603 do ip = 1, nd1r(ipol)
1608 do ip = 1, nd2r(ipol)
1614 do ip = 1, nd1g(ipol)
1619 do ip = 1, nd2g(ipol)
1626 do ip = 1, nd1t(ipol)
[all …]
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/Gamma/ |
| H A D | dielec.f90 | 53 ipol=1
54 iudwf=10+ipol
60 ipol=2
61 iudwf=10+ipol
67 ipol=3
68 iudwf=10+ipol
89 zstar(ipol,jpol,na) = zstar(ipol,jpol,na) + 2.0d0*weight*work(ibnd,ipol)
110 epsilon0(ipol,jpol) = epsilon0(ipol,jpol) + 4.0d0*w*work(ibnd,ipol)
125 DO ipol=1,3
126 epsilon0(ipol,ipol) = epsilon0(ipol,ipol) + 1.0d0
[all …]
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/simple/ |
| H A D | epe.f90 | 48 do ipol=1,npol
95 do ipol=0,npol-1
98 rwfc(1+ipol*dfftp%nnr:dfftp%nnr+ipol*dfftp%nnr)=gridd(1:dfftp%nnr)
101 … rwfc(1+ipol*dfftp%nnr:dfftp%nnr+ipol*dfftp%nnr)=rwfc(1+ipol*dfftp%nnr:dfftp%nnr+ipol*dfftp%nnr)&
108 do ipol=0,npol-1
109 psic(1:dfftp%nnr)=rprod( 1+ipol*dfftp%nnr:dfftp%nnr+ipol*dfftp%nnr)
118 do ipol=0,npol-1
122 phase(ir+ipol*dfftp%nnr)=rwfc(ir+ipol*dfftp%nnr)/sca
137 rprod(dfftp%nnr*ipol+1:dfftp%nnr+dfftp%nnr*ipol)=psic(1:dfftp%nnr)
144 rprod(ir+ipol*dfftp%nnr)=phase(ir+ipol*dfftp%nnr)*sca
[all …]
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwxc/ |
| H A D | nwxc_eval.F | 443 if (ipol.eq.1) then
456 if (ipol.eq.1) then
473 if (ipol.eq.1) then
492 if (ipol.eq.1) then
574 type(nwad_dble)::gamma(nq,ipol*(ipol+1)/2) !< [Input] |Density gradient|^2
2039 if (ipol.eq.1) then
2054 if (ipol.eq.1) then
2074 if (ipol.eq.1) then
3620 nvar = ipol
3810 if (ipol.eq.1) then
[all …]
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| H A D | nwxcm_eval.F | 274 integer ipol !< [Input] The number of spin channels
318 call dfill(nq*ipol,0.0d0,amat,1)
320 call dfill(nq*(ipol+1),0.0d0,cmat,1)
323 call dfill(nq*ipol,0.0d0,mmat,1)
390 call nwxcm_x_bnl(param,nwxc_rho_tol,ipol,nq,
1535 call dfill(nq*ipol,0.0d0,amat,1)
1538 call dfill(nq*(ipol+1),0.0d0,cmat,1)
1542 call dfill(nq*ipol,0.0d0,mmat,1)
2791 call dfill(nq*ipol,0.0d0,amat,1)
2795 call dfill(nq*(ipol+1),0.0d0,cmat,1)
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwxc/ |
| H A D | nwxc_eval.F | 443 if (ipol.eq.1) then
456 if (ipol.eq.1) then
473 if (ipol.eq.1) then
492 if (ipol.eq.1) then
574 type(nwad_dble)::gamma(nq,ipol*(ipol+1)/2) !< [Input] |Density gradient|^2
2039 if (ipol.eq.1) then
2054 if (ipol.eq.1) then
2074 if (ipol.eq.1) then
3620 nvar = ipol
3810 if (ipol.eq.1) then
[all …]
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| /dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
| H A D | set_int3_nc.f90 | 66 DO ipol=1,npert
71 int3_nc(ih,jh,na,ijs,ipol)= &
72 int3_nc(ih,jh,na,ijs,ipol) + &
73 int3 (kh,lh,na,1,ipol)* &
128 DO ipol=1,npert
130 int3_nc(ih,jh,na,1,ipol)=int3(ih,jh,na,1,ipol)+int3(ih,jh,na,4,ipol)
132 int3(ih,jh,na,2,ipol) - (0.d0, 1.d0) * int3(ih,jh,na,3,ipol)
134 int3(ih,jh,na,2,ipol) + (0.d0, 1.d0) * int3(ih,jh,na,3,ipol)
136 int3(ih,jh,na,1,ipol) - int3(ih,jh,na,4,ipol)
138 int3_nc(ih,jh,na,1,ipol)=int3(ih,jh,na,1,ipol)
[all …]
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| H A D | sgam_lr.f90 | 36 integer :: na, nb, isym, ipol local
46 do ipol = 1, 3
47 xau (ipol, na) = bg (1, ipol) * tau (1, na) + &
48 bg (2, ipol) * tau (2, na) + &
49 bg (3, ipol) * tau (3, na)
60 do ipol = 1, 3
61 ft (ipol) = s (1, ipol, isym) * xau (1, na) + &
63 s (3, ipol, isym) * xau (3, na) - xau (ipol, nb)
65 do ipol = 1, 3
66 rtau (ipol, isym, na) = at (ipol, 1) * ft (1) + &
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwdft/xc/ |
| H A D | xc_eval_fnl.F | 104 call dcopy(ipol*nq, 0.0d0, 0, Amat, 1)
146 if (ipol.eq.1) then
187 call dscal(nq*ipol,0.5d0,mmat,1)
397 & rho, Amat, nq, ipol, Ec,
833 if (ipol.eq.2) then
914 & rho, delrho, nq, ipol,
1187 & rho, delrho, nq, ipol,
1205 & rho, delrho, nq, ipol,
1223 & rho, delrho, nq, ipol,
1699 & qwght,ipol,StericEnergy)
[all …]
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