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/dports/science/quantum-espresso/q-e-qe-6.7.0/PWCOND/src/
H A Dcompbs.f9073 allocate( zps_nc( norb*npol, norb*npol ) )
79 allocate( amat( (2*n2d+npol*norb), (2*n2d+npol*norb) ) )
80 allocate( bmat( (2*n2d+npol*norb), (2*n2d+npol*norb) ) )
81 allocate( vec( (2*n2d+npol*norb), 2*(n2d+npol*nocros) ) )
98 zps_nc(npol*(iorb-1)+is, npol*(iorb1-1)+js)= &
101 zps_nc(npol*(iorb-1)+is,npol*(iorb1-1)+js)= &
102 zps_nc(npol*(iorb-1)+is,npol*(iorb1-1)+js) &
150 if (iorb.le.npol*nocros) aorb=iorb+npol*(noins+nocros)
151 if (iorb.gt.npol*nocros) borb=iorb-npol*(noins+nocros)
193 if (iorb.le.npol*nocros) aorb=iorb+npol*(noins+nocros)
[all …]
H A Dallocate_cond.f9016 USE noncollin_module, ONLY : npol
21 allocate( newbg(ngper*npol, n2d) )
40 allocate( korbl(npol*(nocrosl+noinsl), 2*(n2d+npol*nocrosl)) )
42 allocate( korbr(npol*nocrosl, 2*(n2d+npol*nocrosl)) )
44 allocate( korbr(npol*nocrosr, 2*(n2d+npol*nocrosr)) )
54 allocate( funl0(n2d, norbf*npol) )
60 allocate( intw2(norbf*npol, norbf*npol) )
67 allocate( kintl(nocrosl*npol, 2*(n2d+npol*nocrosl)) )
68 allocate( kcoefl(nocrosl*npol, 2*(n2d+npol*nocrosl)) )
76 allocate( kintr(nocrosr*npol, 2*(n2d+npol*nocrosr)) )
[all …]
H A Dtransmit.f9088 allocate( zps_nc( norbs*npol, norbs*npol ) )
100 do is=1,npol
103 zps_nc(npol*(iorb-1)+is, npol*(iorb1-1)+js)= &
106 zps_nc(npol*(iorb-1)+is,npol*(iorb1-1)+js)= &
107 zps_nc(npol*(iorb-1)+is,npol*(iorb1-1)+js) &
111 zps_nc(npol*(iorb-1)+is,npol*(iorb1-1)+js)= &
112 zps_nc(npol*(iorb-1)+is,npol*(iorb1-1)+js) &
152 amat(ig,2*n2d+npol*norbs+n)=-kfunl(ig,n2d+npol*nocrosl+n)
153 amat(ig+n2d,2*n2d+npol*norbs+n)=-kfundl(ig,n2d+npol*nocrosl+n)
192 amat(4*n2d+ig,2*n2d+npol*norbs+n)=-kintl(ig,n2d+npol*nocrosl+n)
[all …]
H A Dscatter_forw.f90188 DO is=1,npol
203 DO iorb=1, norb*npol
213 DO iorb=1, norb*npol
246 DO iorb=1, norb*npol
325 call zgemm('n','n',norb*npol,n2d,n2d,one,f_aux,norb*npol, &
327 call zgemm('n','n',norb*npol,norb*npol,n2d,one,f_aux,norb*npol,&
329 call zgemm('n','n',norb*npol,n2d,n2d,one,f_aux,norb*npol,xmat, &
372 DO iorb=1, norb*npol
410 do j = 1, norb*npol
455 do j = 1, norb*npol
[all …]
H A Dlocal.f9068 allocate( psibase( ngper*npol, ngper*npol ) )
84 n2d = ngper*npol
184 complex(DP) :: psibase(ngper*npol,ngper*npol), &
185 vppot(nrz,nrx*nry,npol,npol)
192 ALLOCATE( amat( ngper * npol, ngper * npol ) )
193 ALLOCATE( psiprob( ngper * npol, ngper * npol ) )
246 CALL hev_ab(ngper*npol, amat, ngper*npol, el, psiprob, &
318 vppot(nrz,nrx*nry,npol,npol), aij
324 ALLOCATE( amat( ngper * npol, ngper * npol ) )
372 CALL zgemm('n','n',ngper*npol,n2d,ngper*npol,one,amat,ngper*npol, &
[all …]
H A Dinit_cond.f90104 allocate (vppottot(nrztot, nrx*nry, npol, npol))
216 allocate( vppotl(nrzl, nrx * nry, npol, npol) )
223 allocate( vppots(nrzs, nrx * nry, npol, npol) )
230 allocate( vppotr(nrzr, nrx * nry, npol, npol) )
237 allocate( vppotl(nrzl, nrx * nry, npol, npol) )
243 allocate( vppots(nrzs, nrx * nry, npol, npol) )
251 allocate( vppotr(nrzr, nrx * nry, npol, npol) )
280 complex(DP) :: vppottot (nrztot, nrxy, npol, npol), &
281 vppot (nrz, nrxy, npol, npol)
284 do ipol1 = 1, npol
[all …]
H A Djbloch.f9012 vec, kval, c1, c2, nchan, npol) argument
31 npol, & ! number of wave-functions components local
42 c1(norbf*npol,2*n2d), c2(norbf*npol,norbf*npol), & ! nonlocal integrals
64 allocate( kcoef( npol*nocros, 2*nchan ) )
70 allocate( vec1( (2*n2d+npol*norb), nst ) )
77 do iorb=1, nocros*npol
82 do j=1, norb*npol
84 vec(2*n2d+j,ir)*c2(npol*(nocros+noins)+iorb,j)
101 do iorb=1, nocros*npol
126 do n=1, 2*n2d+norb*npol
[all …]
H A Dscat_states_plot.f90266 ALLOCATE( amat(norb*npol,norb*npol) )
267 ALLOCATE( vec1(norb*npol) )
275 IF (noncolin) ALLOCATE(becsum_nc(nhm*(nhm+1)/2,nat,npol,npol))
325 do iorb = npol*nocros+1, npol*(norb-nocros)
330 do ir=1, norb*npol
341 do iorb=1, npol*nocros
396 if (iorb.le.nocros*npol.or.iorb.gt.(norb-nocros)*npol) nrun = 2
402 DO is=1,npol
403 DO js=1,npol
415 DO is=1,npol
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/simple/
H A Dproduct_basis.f9062 if(npol>1) then
70 do ipol=0,npol-1
104 rprod(1:dfftp%nnr*npol)=conjg(rwfc(1:dfftp%nnr*npol,ii))*&
140 sprod(1:dffts%nnr*npol)=cwfc(1:dffts%nnr*npol)
160 …call ZGEMM('C','N',nprod_e,num,npw_max*npol,(1.0d0,0.d0),prod_e,npw_max*npol,prod_g,npw_max*npol,(…
164 …call ZGEMM('N','N',npw_max*npol,num,nprod_e,(-1.d0,0.d0),prod_e,npw_max*npol,omat,nprod_e,(1.d0,0.…
185 prod_e(1:npw_max*npol,1:num_out)=prod_g(1:npw_max*npol,1:num_out)
201 …call ZGEMM('C','N',nprod_e,nprod_e,npol*npw_max,(1.d0,0.d0),prod_e,npol*npw_max,prod_e,npol*npw_ma…
232 rprod(1:dfftp%nnr*npol)=conjg(rwfc(1:dfftp%nnr*npol,ii))*&
323 …call zgemm('N','N',npw_max*npol,1,num_out,(-1.d0,0.d0),wfcs,npw_max*npol,prod,num_in,(1.d0,0.d0),w…
[all …]
H A Dwfc_basis.f9092 do ipol=0,npol-1
112 allocate (wfc0(npw_max*npol,ntot_e),wfc1(npw_max*npol,ntot_e))
114 do ipol=0,npol-1
158 …call ZGEMM('C','N',ntot_e,ntot,npol*npw_max,(1.d0,0.d0),wfc0,npol*npw_max,wfc1,npol*npw_max,(0.d0,…
216 wfc3(1:npw_max*npol,1:ntot_e)=wfc0(1:npw_max*npol,1:ntot_e)
222 wfc0(1:npw_max*npol,1:ntot_e)=wfc3(1:npw_max*npol,1:ntot_e)
251 wfc_e(1:npw_max*npol,1:ntot_e)=wfc0(1:npw_max*npol,1:ntot_e)
371 … call ZGEMM('C','N',ntot,ntot,npw_max*npol,(1.d0,0.d0),prod_g,npw_max*npol,prod_g,npw_max*npol,&
395 … wfc_e_tmp1(1:npw_max*npol)=wfc_e_tmp1(1:npw_max*npol)+wfc_e(1:npw_max*npol,kk)*omat(kk,ii)
405 … wfc_e_tmp2(1:npw_max*npol)= wfc_e_tmp2(1:npw_max*npol)+wfc_e(1:npw_max*npol,kk)*omat(kk,jj)
[all …]
H A Depe.f9048 do ipol=1,npol
57 call zgemm('C','N',ntot_e,ntot_e,npw_max*npol,(1.0d0,0.0d0),wfc_e,npw_max*npol,ge(:,:,a),&
89 if(npol>1) then
95 do ipol=0,npol-1
105 rprod(1:dfftp%nnr*npol)=conjg(rwfc(1:dfftp%nnr*npol))*&
108 do ipol=0,npol-1
118 do ipol=0,npol-1
133 do ipol=0,npol-1
141 do ipol=0,npol-1
148 do ipol=0,npol-1
[all …]
/dports/lang/gambit-c/gambit-4.9.3/bench/src/
H A Dpnpoly.c18 for (i = 0, j = npol-1; i < npol; j = i++) in pnpoly()
35 int npol=20, count=0; in run() local
36 if (pnpoly(npol,xp,yp,0.5,0.5)) count++; in run()
37 if (pnpoly(npol,xp,yp,0.5,1.5)) count++; in run()
38 if (pnpoly(npol,xp,yp,-.5,1.5)) count++; in run()
40 if (pnpoly(npol,xp,yp,0,2.01)) count++; in run()
41 if (pnpoly(npol,xp,yp,-.5,2.5)) count++; in run()
42 if (pnpoly(npol,xp,yp,-1.0,-.5)) count++; in run()
43 if (pnpoly(npol,xp,yp,-1.5,.5)) count++; in run()
45 if (pnpoly(npol,xp,yp,0.5,-.25)) count++; in run()
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/
H A Dccgsolve_all.f909 ndmx, ndim, ethr, ik, kter, conv_root, anorm, nbnd, npol, freq_c) argument
81 d0psi (ndmx*npol, nbnd) ! input: the known term
131 allocate ( g(ndmx*npol,my_nbnd), t(ndmx*npol,my_nbnd), h(ndmx*npol,my_nbnd), &
132 hold(ndmx*npol,my_nbnd) )
133 allocate ( gs(ndmx*npol,my_nbnd), ts(ndmx*npol,my_nbnd), hs(ndmx*npol,my_nbnd), &
134 hsold(ndmx*npol,my_nbnd) )
171 IF (npol==2) THEN
185 call zcopy (ndmx*npol, g (1, ibnd_), 1, h (1, ibnd_), 1)
227 call dscal (2 * ndmx * npol, - 1.d0, h (1, ibnd_), 1)
228 call dscal (2 * ndmx * npol, - 1.d0, hs (1, ibnd_), 1)
[all …]
H A Dcgsolve_all.f9011 ndmx, ndim, ethr, ik, kter, conv_root, anorm, nbnd, npol) argument
70 npol, & ! input: number of components of the wavefunctions local
81 d0psi (ndmx*npol, nbnd) ! input: the known term
125 allocate ( g(ndmx*npol,my_nbnd), t(ndmx*npol,my_nbnd), h(ndmx*npol,my_nbnd), &
126 hold(ndmx*npol,my_nbnd) )
148 IF (npol==2) THEN
161 call zcopy (ndmx*npol, g (1, ibnd_), 1, h (1, ibnd_), 1)
200 call dscal (2 * ndmx * npol, - 1.d0, h (1, ibnd_), 1)
211 call zcopy (ndmx*npol, h (1, ibnd_), 1, hold (1, lbnd), 1)
235 c(lbnd) = ddot (2*ndmx*npol, h(1,ibnd_), 1, t(1,lbnd), 1)
[all …]
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Numerics/detail/CUDA/Kernels/
H A DKaKjw_to_QKajw.cu64 a++, a0 += npol * nmo_max * nwalk, a1 += npol * nmo_tot * nwalk) in kernel_KaKjw_to_QKajw()
105 a++, a0 += npol * nmo_max * nwalk, a1 += npol * nmo_tot * nwalk) in kernel_KaKjw_to_QKajw()
115 int npol, in KaKjw_to_QKajw() argument
130 dim3 grid_dim(nkpts, nkpts, npol); in KaKjw_to_QKajw()
139 int npol, in KaKjw_to_QKajw() argument
154 dim3 grid_dim(nkpts, nkpts, npol); in KaKjw_to_QKajw()
163 int npol, in KaKjw_to_QKajw() argument
178 dim3 grid_dim(nkpts, nkpts, npol); in KaKjw_to_QKajw()
187 int npol, in KaKjw_to_QKajw() argument
212 int npol, in KaKjw_to_QKajw() argument
[all …]
H A DKaKjw_to_KKwaj.cu108 int npol, in KaKjw_to_KKwaj() argument
122 dim3 grid_dim(nkpts, nkpts, npol); in KaKjw_to_KKwaj()
131 int npol, in KaKjw_to_KKwaj() argument
145 dim3 grid_dim(nkpts, nkpts, npol); in KaKjw_to_KKwaj()
154 int npol, in KaKjw_to_KKwaj() argument
168 dim3 grid_dim(nkpts, nkpts, npol); in KaKjw_to_KKwaj()
177 int npol, in KaKjw_to_KKwaj() argument
191 dim3 grid_dim(nkpts, nkpts, npol); in KaKjw_to_KKwaj()
201 int npol, in KaKjw_to_KKwaj() argument
215 dim3 grid_dim(nkpts, nkpts, npol); in KaKjw_to_KKwaj()
[all …]
/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Numerics/detail/HIP/Kernels/
H A DKaKjw_to_KKwaj.hip.cpp104 int npol, in KaKjw_to_KKwaj() argument
118 dim3 grid_dim(nkpts, nkpts, npol); in KaKjw_to_KKwaj()
127 int npol, in KaKjw_to_KKwaj() argument
141 dim3 grid_dim(nkpts, nkpts, npol); in KaKjw_to_KKwaj()
150 int npol, in KaKjw_to_KKwaj() argument
164 dim3 grid_dim(nkpts, nkpts, npol); in KaKjw_to_KKwaj()
173 int npol, in KaKjw_to_KKwaj() argument
187 dim3 grid_dim(nkpts, nkpts, npol); in KaKjw_to_KKwaj()
197 int npol, in KaKjw_to_KKwaj() argument
211 dim3 grid_dim(nkpts, nkpts, npol); in KaKjw_to_KKwaj()
[all …]
H A DKaKjw_to_QKajw.hip.cpp61 a++, a0 += npol * nmo_max * nwalk, a1 += npol * nmo_tot * nwalk) in kernel_KaKjw_to_QKajw()
102 a++, a0 += npol * nmo_max * nwalk, a1 += npol * nmo_tot * nwalk) in kernel_KaKjw_to_QKajw()
112 int npol, in KaKjw_to_QKajw() argument
127 dim3 grid_dim(nkpts, nkpts, npol); in KaKjw_to_QKajw()
136 int npol, in KaKjw_to_QKajw() argument
151 dim3 grid_dim(nkpts, nkpts, npol); in KaKjw_to_QKajw()
160 int npol, in KaKjw_to_QKajw() argument
175 dim3 grid_dim(nkpts, nkpts, npol); in KaKjw_to_QKajw()
184 int npol, in KaKjw_to_QKajw() argument
209 int npol, in KaKjw_to_QKajw() argument
[all …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/
H A Dgiao_b1_movecs_tools.F36 integer npol,ispin
39 & nocc(npol),nvirt(npol)
54 ahi(3) = ndir*npol
82 do ispin=1,npol
152 integer vectors(npol),nocc(npol),nvirt(npol)
165 ndens=ndir*npol
311 integer vectors(npol),nocc(npol),
337 do ispin=1,npol
454 integer npol
457 integer nocc(npol),nvirt(npol),disp,shift,ispin
[all …]
H A Dget_vecB1.F29 integer g_vecB1(npol)
30 integer vectors(npol),
44 & nvirt(npol)
54 do ispin=1,npol
150 integer g_vecB1(npol)
177 do ispin=1,npol
293 integer npol
295 integer nocc(npol),nvirt(npol),
322 ahi(3) = npol*ndir
348 do ispin=1,npol
[all …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/
H A Dgiao_b1_movecs_tools.F36 integer npol,ispin
39 & nocc(npol),nvirt(npol)
54 ahi(3) = ndir*npol
82 do ispin=1,npol
152 integer vectors(npol),nocc(npol),nvirt(npol)
165 ndens=ndir*npol
311 integer vectors(npol),nocc(npol),
337 do ispin=1,npol
454 integer npol
457 integer nocc(npol),nvirt(npol),disp,shift,ispin
[all …]
H A Dget_vecB1.F29 integer g_vecB1(npol)
30 integer vectors(npol),
44 & nvirt(npol)
54 do ispin=1,npol
150 integer g_vecB1(npol)
177 do ispin=1,npol
293 integer npol
295 integer nocc(npol),nvirt(npol),
322 ahi(3) = npol*ndir
348 do ispin=1,npol
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dh_epsi_her_apply.f9052 COMPLEX(DP) :: psi(lda*npol, nbande)
54 COMPLEX(DP) :: hpsi(lda*npol,nbande)
60 COMPLEX(DP) :: ps(nkb,nbnd*npol)
78 ALLOCATE( evct(npwx*npol,nbnd) )
104 npwx*npol, psi(npwx+1,1), npwx*npol, (1.d0,0.d0), sca_mat, nbnd )
201 DO ig = 1, npwx*npol
218 ps(ikb,(ibnd-1)*npol+1) = ps(ikb,(ibnd-1)*npol+1) + &
220 ps(ikb,(ibnd-1)*npol+1) = ps(ikb,(ibnd-1)*npol+1) + &
222 ps(ikb,(ibnd-1)*npol+2) = ps(ikb,(ibnd-1)*npol+2) + &
224 ps(ikb,(ibnd-1)*npol+2) = ps(ikb,(ibnd-1)*npol+2) + &
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/
H A Dcgsolve_all_gamma.f9014 ndmx, ndim, ethr, ik, kter, conv_root, anorm, nbnd, npol) argument
75 npol, & ! input: number of components of the wavefunctions local
86 d0psi (ndmx*npol, nbnd) ! input: the known term
121 allocate ( g(ndmx*npol,nbnd), t(ndmx*npol,nbnd), h(ndmx*npol,nbnd), &
122 hold(ndmx*npol ,nbnd) )
146 IF (npol==2) THEN
160 call zcopy (ndmx*npol, g (1, ibnd), 1, h (1, ibnd), 1)
202 call dscal (2 * ndmx * npol, - 1.d0, h (1, ibnd), 1)
213 call zcopy (ndmx*npol, h (1, ibnd), 1, hold (1, lbnd), 1)
236 a(lbnd) = zdotc (ndmx*npol, h(1,ibnd), 1, g(1,ibnd), 1)
[all …]
/dports/comms/wsjtz/wsjtx/map65/libm65/
H A Dwideband_sync.f90154 npol=1
155 if(xpol) npol=4
157 do i=1,npol
177 ccf4(1:npol)=ccf4(1:npol) + ss(1:npol,k,i+1) + &
178 ss(1:npol,k+1,i+1) + ss(1:npol,k+2,i+1)
180 ccf4(1:npol)=ccf4(1:npol) - savg(1:npol,i+1)*3*22/float(jz)
196 ccf4(1:npol)=ccf4(1:npol) + ss(1:npol,k,i+1) + ss(1:npol,k+1,i+1)
198 ccf4(1:npol)=ccf4(1:npol) - savg(1:npol,i+1)*2*63/float(jz)
214 ccf4(1:npol)=ccf4(1:npol) + ss(1:npol,k,i+1) + ss(1:npol,k+1,i+1)
216 ccf4(1:npol)=ccf4(1:npol) - savg(1:npol,i+1)*2*63/float(jz)

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