/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/gww/ |
H A D | create_hf.f90 | 36 qp%nspin=uu%nspin 43 allocate(qp%ene_hf(uu%nums,qp%nspin)) 46 allocate(ene_x(uu%nums,qp%nspin)) 47 allocate(ene_h(uu%nums,qp%nspin)) 50 allocate(ene_x(qp%max_i,qp%nspin)) 55 qp%ene_dft_ks(1:qp%max_i,1:qp%nspin) = uu%ene(1:qp%max_i,1:qp%nspin) 56 qp%ene_dft_xc(1:qp%max_i,1:qp%nspin) = uu%ene_xc(1:qp%max_i,1:qp%nspin) 57 qp%ene_dft_h(1:qp%max_i,1:qp%nspin) = uu%ene_lda_h(1:qp%max_i,1:qp%nspin) 60 qp%ene_h(1:qp%max_i,1:qp%nspin) = cmplx(uu%ene_lda_h(1:qp%max_i,1:qp%nspin),0.d0) 80 ene_h(1:qp%max_i,1:qp%nspin)=uu%ene_lda_h(1:qp%max_i,1:qp%nspin) [all …]
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H A D | energies_gww.f90 | 68 do is=1,qp%nspin 83 do is=1,qp%nspin 158 do is=1,qp%nspin 201 … qp%ene_hf(1:qp%max_i,1:qp%nspin)=qp%ene_hf(1:qp%max_i,1:qp%nspin)-qp%ene_x(1:qp%max_i,1:qp%nspin)& 203 … qp%ene_gw(1:qp%max_i,1:qp%nspin)=qp%ene_gw(1:qp%max_i,1:qp%nspin)-qp%ene_x(1:qp%max_i,1:qp%nspin)& 205 qp%ene_gw_pert(1:qp%max_i,1:qp%nspin)=qp%ene_gw_pert(1:qp%max_i,1:qp%nspin)& 206 &-qp%ene_x(1:qp%max_i,1:qp%nspin)+energies_x(1:qp%max_i,1:qp%nspin) 207 qp%ene_x(1:qp%max_i,1:qp%nspin)=cmplx(energies_x(1:qp%max_i,1:qp%nspin),0.d0) 340 do is=1,qp%nspin 358 do is=1,qp%nspin [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | set_vrs.f90 | 21 INTEGER :: nspin local 25 REAL(DP) :: vrs(nrxx,nspin) 29 REAL(DP) :: vr(nrxx,nspin) 33 REAL(DP) :: kedtaur(nrxx,nspin) 56 INTEGER :: nspin local 60 REAL(DP) :: vrs(nrxx,nspin) 65 REAL(DP) :: vr(nrxx,nspin) 73 DO is = 1, nspin 104 INTEGER :: nspin local 108 REAL(DP) :: vrs(nrxx,nspin) [all …]
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H A D | scf_mod.f90 | 321 DO is = 1, nspin 332 DO is = 1, nspin 484 DO is = 1, nspin 496 DO is = 1, nspin 680 IF ( nspin >= 2 ) THEN 762 IF ( nspin >= 2 ) THEN 773 SUM(REAL(CONJG( rho1%kin_g(1,1:nspin))*(rho2%kin_g(1,1:nspin) ), DP)) 830 SUM( rho1%ns(:m1,:m2,:nspin,na)*rho2%ns(:m1,:m2,:nspin,na) ) 843 SUM( rho1%nsb(:m1,:m2,:nspin,na)*rho2%nsb(:m1,:m2,:nspin,na) ) 1022 rho%of_r(ir,nspin) = rho%of_r(ir,1) - rho%of_r(ir,nspin) * vi * 2._dp [all …]
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/dports/science/berkeleygw/BGW-2.0.0/MeanField/PARATEC/ |
H A D | band.f90 | 11 integer :: nrk, min(2), max, nspin component 24 integer :: nrk, max, nspin local 38 nspin = b%nspin 40 SAFE_ALLOCATE(b%nband, (nrk, nspin)); b%nband = 0 44 SAFE_ALLOCATE(b%ifmax, (nrk, nspin)); b%ifmax = 0 50 k = 1, nrk), j = 1, nspin) 52 k = 1, nrk), j = 1, nspin) 54 k = 1, nrk), j = 1, nspin) 90 k = 1, struc%nrk), j = 1, struc%nspin) 92 k = 1, struc%nrk), j = 1, struc%nspin) [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/ |
H A D | ensemble_dft.f90 | 50 integer, intent(in) :: nspin local 54 f2=DBLE(nspin)*f/2.0d0 65 integer, intent(in) :: n, nspin local 71 f2=DBLE(nspin)*f(i)/2.0d0 84 integer, intent(in) :: n, nspin local 112 INTEGER, INTENT(IN) :: nspin local 117 do is = 1, nspin 136 INTEGER, INTENT(IN) :: nspin local 140 do is = 1, nspin 266 allocate(z0t(nrlx,nudx,nspin)) [all …]
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H A D | exch_corr.f90 | 39 integer nspin local 72 do iss = 1, nspin 276 integer nspin local 295 do iss=1, nspin 400 allocate( h( nnr, nspin, nspin ) ) 409 allocate ( ex(nnr), ec(nnr), vx(nnr,nspin), vc(nnr,nspin) ) 410 IF ( nspin == 1 ) THEN 414 CALL xc( nnr, nspin, nspin, rhor, ex, ec, vx, vc ) 435 DO is = 1, nspin 467 allocate ( sx(nnr), sc(nnr), v1x(nnr,nspin), v1c(nnr,nspin), & [all …]
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H A D | mainvar.f90 | 156 ALLOCATE( kedtaur( nnr, nspin ) ) 157 ALLOCATE( kedtaus( nrxxs, nspin ) ) 158 ALLOCATE( kedtaug( ng, nspin ) ) 165 ALLOCATE( kedtaur( 1, nspin ) ) 166 ALLOCATE( kedtaus( 1, nspin ) ) 167 ALLOCATE( kedtaug( 1, nspin ) ) 175 ALLOCATE( rhor( nnr, nspin ), STAT=ierr ) 178 ALLOCATE( vpot( nnr, nspin ), STAT=ierr ) 203 ALLOCATE( idesc( LAX_DESC_SIZE, nspin ) ) 205 DO iss = 1, nspin [all …]
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H A D | metaxc.f90 | 21 integer :: nspin, nnr local 22 real(dp) :: grho(3,nnr,nspin), rho(nnr,nspin), kedtau(nnr,nspin) 52 if (nspin==2) np=3 54 allocate( sx(nnr), v1x(nnr,nspin), v2x(nnr,nspin), v3x(nnr,nspin) ) 55 allocate( sc(nnr), v1c(nnr,nspin), v2c(np,nnr,nspin), v3c(nnr,nspin) ) 57 if (nspin==1) then
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/Gamma/ |
H A D | dgradcorr.f90 | 21 INTEGER, INTENT(IN) :: nspin local 23 REAL(DP), INTENT(IN) :: rho (dfft%nnr, nspin), grho (3, dfft%nnr, nspin), & 26 dvxc_rr(dfft%nnr, nspin, nspin), dvxc_sr (dfft%nnr, nspin, nspin), & 27 dvxc_ss (dfft%nnr,nspin, nspin), dvxc_s (dfft%nnr, nspin, nspin) 45 DO is = 1, nspin 49 IF (nspin==1) THEN 78 DO is = 1, nspin 79 DO js = 1, nspin 117 DO is = 1, nspin 118 DO js = 1, nspin [all …]
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/dports/science/berkeleygw/BGW-2.0.0/MeanField/Utilities/ |
H A D | wfn_time_reversal.f90 | 92 kp2%nspin = kp%nspin 104 kp2%ifmin(1:kp%nrk, 1:kp%nspin) = kp%ifmin(1:kp%nrk, 1:kp%nspin) 106 kp2%ifmax(1:kp%nrk, 1:kp%nspin) = kp%ifmax(1:kp%nrk, 1:kp%nspin) 110 kp2%el(1:kp%mnband, 1:kp%nrk, 1:kp%nspin) = kp%el(1:kp%mnband, 1:kp%nrk, 1:kp%nspin) 112 kp2%occ(1:kp%mnband, 1:kp%nrk, 1:kp%nspin) = kp%occ(1:kp%mnband, 1:kp%nrk, 1:kp%nspin) 139 kp2%ifmin(kp2%nrk, 1:kp%nspin) = kp%ifmin(ik, 1:kp%nspin) 140 kp2%ifmax(kp2%nrk, 1:kp%nspin) = kp%ifmax(ik, 1:kp%nspin) 141 kp2%el (1:kp%mnband, kp2%nrk, 1:kp%nspin) = kp%el (1:kp%mnband, ik, 1:kp%nspin) 142 kp2%occ(1:kp%mnband, kp2%nrk, 1:kp%nspin) = kp%occ(1:kp%mnband, ik, 1:kp%nspin) 166 if(kp%nspin == 2) then [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/ |
H A D | dfx_new.f90 | 41 do is=1,nspin 53 do is=1,nspin 63 vslater(1:grid%mesh,1:nspin) = vx(1:grid%mesh,1:nspin) 68 drho1(1:grid%mesh,1:nspin) = drho1(1:grid%mesh,1:nspin) - drho0(1:grid%mesh,1:nspin) 69 do is=1,nspin 86 do is =1, nspin 91 drhox(1:grid%mesh,1:nspin,1) = drho1(1:grid%mesh,1:nspin) 94 vx(1:grid%mesh,1:nspin) = vslater(1:grid%mesh,1:nspin) 103 do is=1,nspin 211 vx(1:grid%mesh,1:nspin) = vslater(1:grid%mesh,1:nspin) [all …]
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H A D | run_pseudo.f90 | 21 nstoaets, grid, nspin, iter, rhos, rhoc, & 69 DO is=1,nspin 73 DO is=1,nspin 81 CALL ascheqps_drv(vpstot, nspin, thresh, .false., nerr) 89 DO is=1,nspin 120 CALL vpack(grid%mesh,ndmx,nspin,vnew,vpstot,1) 122 CALL vpack(grid%mesh,ndmx,nspin,vnew,vpstot,-1) 124 DO is=1,nspin 135 DO is=1,nspin 141 DO is=1,nspin [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/lucia/ |
H A D | lucia_occ.F | 140 lrho1 = nspin*ntbsq 141 lrho2 = nspin*ntbsq*(ntbsq+1)/2 + (nspin-1)*ntbsq**2 170 do ispin = 1, nspin 175 do ispc = 1, nspin*2-1 208 do ispin = 1, nspin 219 if (nspin.eq.1) 284 do ispin = 1, nspin 286 if (nspin.eq.1) 531 do ispin = 1, nspin 692 do ispin = 1, nspin [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/lucia/ |
H A D | lucia_occ.F | 140 lrho1 = nspin*ntbsq 141 lrho2 = nspin*ntbsq*(ntbsq+1)/2 + (nspin-1)*ntbsq**2 170 do ispin = 1, nspin 175 do ispc = 1, nspin*2-1 208 do ispin = 1, nspin 219 if (nspin.eq.1) 287 do ispin = 1, nspin 289 if (nspin.eq.1) 534 do ispin = 1, nspin 695 do ispin = 1, nspin [all …]
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/dports/science/siesta/siesta-4.1.5/Src/ |
H A D | ordern.F | 108 . no_u, no_l, nhmax, nspin 120 real(dp) , intent(out) :: dm(nhmax,nspin), edm(nhmax,nspin) 140 . fe, qtot(nspin) 258 do is = 1,nspin 333 do is = 1,nspin 360 qtot(1:nspin) = 0.0d0 363 do is = 1,nspin 371 call Globalize_sum(qtot(1:nspin),rtmp(1:nspin)) 372 qtot(1:nspin) = rtmp(1:nspin) 376 do is = 1,nspin [all …]
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/dports/science/xtb/xtb-6.4.1/src/gfnff/ |
H A D | frag_hess.f90 | 41 real(wp), intent(in) :: input_distances(nspin, nspin) 79 real(sp) :: rmaxab(nspin, nspin) 96 integer :: path(nspin) 101 real(wp) :: magdist(nspin, nspin) 110 logical :: assigned(nspin, nspin) 117 if (nspin.lt.500) then 137 do i = 1, nspin 286 do i = 1, nspin 298 do i = 1, nspin 435 real(wp), intent(in) :: input_distances(nspin, nspin) [all …]
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/dports/science/libvdwxc/libvdwxc-b1e0dd854310410012d05daf4c6661b49f31b2ab/src/ |
H A D | maintest.c | 11 if (nspin == 1) { in calculate() 32 double rho_g[npts * nspin]; in test() 33 double sigma_g[npts * nspin]; in test() 35 double dedrho_g[npts * nspin]; in test() 36 double dedsigma_g[npts * nspin]; in test() 55 for(i = npts; i < nspin * npts; i++) { in test() 65 if(nspin == 1) { in test() 85 double dedrho_unused[npts * nspin]; in test() 86 double dedsigma_unused[npts * nspin]; in test() 88 for(i=0; i < npts * nspin; i++) { in test() [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/ |
H A D | xctest.f90 | 15 INTEGER :: nspin = 2 variable 32 READ(17) nnr, nspin 33 ALLOCATE(rhor( nnr, nspin )) 34 ALLOCATE(grhor( nnr, 3, nspin )) 53 real(DP) :: rhor( nnr, nspin ) 58 real(DP) :: grho2( nspin ) 69 DO is = 1, nspin 74 IF (nspin == 1) THEN 135 real(DP) :: rhor( nnr, nspin ) 176 DO is = 1, nspin [all …]
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/dports/science/octopus/octopus-10.5/src/td/ |
H A D | potential_interpolation.F90 | 90 integer, intent(in) :: np, nspin local 131 integer, intent(in) :: np, nspin local 140 do ispin = 1, nspin 149 do ispin = 1, nspin 164 integer, intent(in) :: np, nspin local 275 integer, intent(in) :: nspin local 286 do is = 1, nspin 300 do is = 1, nspin 321 integer, intent(in) :: nspin local 331 do is = 1, nspin [all …]
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/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/utils/ |
H A D | read_numberfluct.py | 13 nspin=int(spl[1]) 16 data=np.zeros((nspin,nspin,nregion,nregion,maxn,maxn)) 18 data_err=np.zeros((nspin,nspin,nregion,nregion,maxn,maxn)) 20 for s1 in range(0,nspin): 50 nspin=int(spl[1]) 79 nspin=data.shape[0] 85 for s in range(0,nspin): 94 for s in range(0,nspin): 101 covar=np.zeros((nspin,nspin,nregion,nregion)) 102 covar_err=np.zeros((nspin,nspin,nregion,nregion)) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/uccsdt/ |
H A D | aterm.F | 34 integer nspin,mspin,ispin,jspin 61 do nspin = 1, 2 62 do mspin = 1, nspin 64 if (nspin .eq. mspin) x_nr = nspin 72 jspin = nspin 73 fspin = nspin 184 do nspin = 1, 2 185 do mspin = 1, nspin 187 if (nspin .eq. mspin) list_nr = nspin 196 jspin = nspin [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/uccsdt/ |
H A D | aterm.F | 34 integer nspin,mspin,ispin,jspin 61 do nspin = 1, 2 62 do mspin = 1, nspin 64 if (nspin .eq. mspin) x_nr = nspin 72 jspin = nspin 73 fspin = nspin 184 do nspin = 1, 2 185 do mspin = 1, nspin 187 if (nspin .eq. mspin) list_nr = nspin 196 jspin = nspin [all …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/ |
H A D | electrons_base.f90 | 71 nspin = nspin_ 112 IF ( nspin /= 1 .AND. nspin /= 2 ) THEN 118 nbspx = nbnd * nspin 158 IF( nspin == 1 ) THEN 216 DO iss = 1, nspin 245 ocp = 2.0_DP / nspin 249 do iss = 1, nspin 299 do iss = 1, nspin 423 DO iss = 1, nspin 429 IF( nspin > 1 ) THEN [all …]
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H A D | fft_rho.f90 | 38 INTEGER :: nspin local 42 nspin= SIZE (rhor, 2) 45 IF( nspin == 1 ) THEN 61 DO iss=1,nspin/2 77 DO iss=1,nspin 130 INTEGER :: nspin local 133 nspin= SIZE (rhog, 2) 164 DO iss=1, nspin 188 INTEGER :: nspin local 191 nspin= SIZE (rhog, 2) [all …]
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