/dports/science/quantum-espresso/q-e-qe-6.7.0/PWCOND/src/ |
H A D | compbs.f90 | 73 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 …]
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H A D | allocate_cond.f90 | 16 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 …]
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H A D | transmit.f90 | 88 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 …]
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H A D | scatter_forw.f90 | 188 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 …]
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H A D | local.f90 | 68 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 …]
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H A D | init_cond.f90 | 104 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 …]
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H A D | jbloch.f90 | 12 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 …]
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H A D | scat_states_plot.f90 | 266 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/simple/ |
H A D | product_basis.f90 | 62 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 …]
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H A D | wfc_basis.f90 | 92 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 …]
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H A D | epe.f90 | 48 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 …]
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/dports/lang/gambit-c/gambit-4.9.3/bench/src/ |
H A D | pnpoly.c | 18 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/LR_Modules/ |
H A D | ccgsolve_all.f90 | 9 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 …]
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H A D | cgsolve_all.f90 | 11 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 …]
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Numerics/detail/CUDA/Kernels/ |
H A D | KaKjw_to_QKajw.cu | 64 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 …]
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H A D | KaKjw_to_KKwaj.cu | 108 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 …]
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/dports/science/qmcpack/qmcpack-3.11.0/src/AFQMC/Numerics/detail/HIP/Kernels/ |
H A D | KaKjw_to_KKwaj.hip.cpp | 104 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 …]
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H A D | KaKjw_to_QKajw.hip.cpp | 61 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 …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/ |
H A D | giao_b1_movecs_tools.F | 36 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 …]
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H A D | get_vecB1.F | 29 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 …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/property/ |
H A D | giao_b1_movecs_tools.F | 36 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 …]
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H A D | get_vecB1.F | 29 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | h_epsi_her_apply.f90 | 52 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/pw4gww/ |
H A D | cgsolve_all_gamma.f90 | 14 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 …]
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/dports/comms/wsjtz/wsjtx/map65/libm65/ |
H A D | wideband_sync.f90 | 154 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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