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/dports/science/quantum-espresso/q-e-qe-6.7.0/GWW/gww/
H A Dcreate_hf.f9036 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 …]
H A Denergies_gww.f9068 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dset_vrs.f9021 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 …]
H A Dscf_mod.f90321 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 …]
/dports/science/berkeleygw/BGW-2.0.0/MeanField/PARATEC/
H A Dband.f9011 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/
H A Densemble_dft.f9050 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 …]
H A Dexch_corr.f9039 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 …]
H A Dmainvar.f90156 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 …]
H A Dmetaxc.f9021 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
/dports/science/quantum-espresso/q-e-qe-6.7.0/PHonon/Gamma/
H A Ddgradcorr.f9021 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 …]
/dports/science/berkeleygw/BGW-2.0.0/MeanField/Utilities/
H A Dwfn_time_reversal.f9092 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/
H A Ddfx_new.f9041 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 …]
H A Drun_pseudo.f9021 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/lucia/
H A Dlucia_occ.F140 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/lucia/
H A Dlucia_occ.F140 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 …]
/dports/science/siesta/siesta-4.1.5/Src/
H A Dordern.F108 . 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 …]
/dports/science/xtb/xtb-6.4.1/src/gfnff/
H A Dfrag_hess.f9041 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 …]
/dports/science/libvdwxc/libvdwxc-b1e0dd854310410012d05daf4c6661b49f31b2ab/src/
H A Dmaintest.c11 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PP/src/
H A Dxctest.f9015 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 …]
/dports/science/octopus/octopus-10.5/src/td/
H A Dpotential_interpolation.F9090 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 …]
/dports/science/qwalk/mainline-1.0.1-300-g1b7e381/utils/
H A Dread_numberfluct.py13 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/uccsdt/
H A Daterm.F34 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/uccsdt/
H A Daterm.F34 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 …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/Modules/
H A Delectrons_base.f9071 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 …]
H A Dfft_rho.f9038 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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