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/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/
H A Dset_rho_core.f9043 rhoc(n) = 0.0_dp
47 rhoc(n)=rhoc(n)+oc(ns)*(psi(n,1,ns)**2+psi(n,2,ns)**2)
53 rhoc(n) = rhoc(n) + oc(ns)*psi(n,1,ns)**2
60 totrho = int_0_inf_dr(rhoc,grid,grid%mesh,2)
71 aeccharge(1:grid%mesh) = rhoc(1:grid%mesh)
83 if (rhoc(ik) < 2.0 * rhov(ik)) go to 100
87 drho = ( rhoc(ik+1)/grid%r2(ik+1) - rhoc(ik)/grid%r2(ik) ) / grid%dx / grid%r(ik)
133 aeccharge(1:grid%mesh) = rhoc(1:grid%mesh)
137 psccharge(1:grid%mesh) = rhoc(1:grid%mesh)
180 totrho = int_0_inf_dr(rhoc,grid,grid%mesh,2)
[all …]
H A Dread_pseudo_ncpp.f9011 dft,lmax,lloc,zval,nlcc,rhoc,vnl,vpsloc,rel) argument
40 rhoc(ndmx) ! output: the core charge local
135 rhoc(ir)=(a_core+b_core*grid%r2(ir))*exp(-alfa_core*grid%r2(ir)) &
139 rhoc=0.0_dp
198 ( rhoc(ir), ir=1,mesh )
200 rhoc(ir)=rhoc(ir)*grid%r2(ir)*fpi
203 rhoc=0.0_dp
H A Delsdps_paw.f9019 use ld1inc, only : nlcc, grid, nspin, rhoc, lsd, &
54 rhc= rhoc(i)/grid%r2(i)/fpi
56 exccc(i) = excc*rhoc(i)
66 rhoc, vgc, egc, tau, vtau, 1)
H A Dld1_writeout.f9023 rhoc, vnl, phits, vpsloc, &
75 rhoc,vnl,phits,vpsloc,elts,llts,octs,rcut,etots,nwfts)
83 rhoc,vnl,phits,vpsloc,elts,llts,octs,etots,nwfts)
113 nwfs, nbeta, bmat, qq, qvan, ikk, rhoc, rhos, &
189 ( rhoc(ir), ir=1,grid%mesh )
H A Delsdps.f9021 use ld1inc, only : nlcc, grid, nspin, rhoc, rhos, lsd, vpsloc, vxt, vh, &
69 rhc= rhoc(i)/grid%r2(i)/fpi
71 exccc(i) = excc*rhoc(i)
81 rhoc, vgc, egc, tau, vtau, 1)
108 f3(i)= exc(i) * (rho_tot+rhoc(i)) + excgga(i)
H A Dnew_potential.f9011 (ndm,mesh,grid,zed,vxt,lsd,nlcc,latt,enne,rhoc,rho,vh,vnew,iflag) argument
27 real(DP):: rho(ndm,2),vxcp(2),vnew(ndm,2),vxt(ndm),vh(ndm), rhoc(ndm) local
73 if (nlcc) rhc = rhoc(i)/grid%r2(i)/fpi
102 call vxcgc (ndm, mesh, nspin, grid%r, grid%r2, rho, rhoc, &
/dports/science/iboview/ibo-view.20150427/src/MicroScf/
H A Dxc_pw92c.inl22 double rhoc = D[0]; local
27 double r4 = 1.0/pow(rhoc,(2.0/3.0));
30 double r7 = sqrt(rhoc);
35 double r12 = 1.0/pow(rhoc,(1.0/3.0));
39 double r16 = 1.0/pow(rhoc,(1.0/6.0));
52 double r29 = 1.0/pow(rhoc,4);
54 double r31 = 1.0/rhoc;
67 double r44 = 1.0/pow(rhoc,(5.0/3.0));
70 double r47 = 1.0/pow(rhoc,(4.0/3.0));
76 double r53 = 1.0/sqr(rhoc);
[all …]
H A Dxc_pbec.inl22 double rhoc = D[0]; local
31 double r5 = 1.0/pow(rhoc,(2.0/3.0));
34 double r8 = sqrt(rhoc);
40 double r14 = 1.0/pow(rhoc,(1.0/3.0));
44 double r18 = 1.0/pow(rhoc,(1.0/6.0));
58 double r32 = 1.0/pow(rhoc,4);
60 double r34 = 1.0/rhoc;
74 double r48 = 1.0/pow(rhoc,(7.0/3.0));
95 double r69 = 1.0/pow(rhoc,(5.0/3.0));
103 double r77 = 1.0/sqr(rhoc);
[all …]
H A Dxc_diracx.inl4 double rhoc = D[0]; local
8 double r3 = pow(rhoc,(4.0/3.0));
9 double r4 = 1.0/rhoc;
13 double r8 = 1.0/sqr(rhoc);
17 …333333*r8*r9*rhoo - 1.333333333333333*r10*r8*rhoo) - 0.7211247851537042*r2*r7*pow(rhoc,(1.0/3.0)));
/dports/math/R-cran-nloptr/nloptr/src/nlopt_src/mma/
H A Dmma.c57 const double *fcval, *rhoc; /* arrays of length m */ member
72 const double *rhoc = d->rhoc, *fcval = d->fcval; in dual_func() local
133 + 0.5*rhoc[i]) * dx2) in dual_func()
179 rhoc = fcval_cur + m; in mma_minimize()
180 gcval = rhoc + m; in mma_minimize()
195 dd.rhoc = rhoc; in mma_minimize()
207 rhoc[i] = 1.0; in mma_minimize()
359 rhoc[i] = in mma_minimize()
360 MIN(10*rhoc[i], in mma_minimize()
361 1.1 * (rhoc[i] + (fcval_cur[i]-dd.gcval[i]) in mma_minimize()
[all …]
H A Dccsa_quadratic.c69 const double *fcval, *rhoc; /* arrays of length m */ member
87 const double *rhoc = d->rhoc, *fcval = d->fcval; in dual_func() local
119 u += rhoc[i] * y[i]; in dual_func()
247 rhoc = fcval_cur + m; in ccsa_quadratic_minimize()
248 gcval = rhoc + m; in ccsa_quadratic_minimize()
263 dd.rhoc = rhoc; in ccsa_quadratic_minimize()
322 rhoc[i] = 1.0; in ccsa_quadratic_minimize()
498 rhoc[i] = in ccsa_quadratic_minimize()
499 MIN(10*rhoc[i], in ccsa_quadratic_minimize()
500 1.1 * (rhoc[i] + (fcval_cur[i]-dd.gcval[i]) in ccsa_quadratic_minimize()
[all …]
/dports/math/nlopt/nlopt-2.7.1/src/algs/mma/
H A Dmma.c52 const double *fcval, *rhoc; /* arrays of length m */ member
67 const double *rhoc = d->rhoc, *fcval = d->fcval; in dual_func() local
128 + 0.5*rhoc[i]) * dx2) in dual_func()
180 rhoc = fcval_cur + m; in mma_minimize()
181 gcval = rhoc + m; in mma_minimize()
196 dd.rhoc = rhoc; in mma_minimize()
208 rhoc[i] = 1.0; in mma_minimize()
364 rhoc[i] = in mma_minimize()
365 MIN(10*rhoc[i], in mma_minimize()
366 1.1 * (rhoc[i] + (fcval_cur[i]-dd.gcval[i]) in mma_minimize()
[all …]
H A Dccsa_quadratic.c69 const double *fcval, *rhoc; /* arrays of length m */ member
87 const double *rhoc = d->rhoc, *fcval = d->fcval; in dual_func() local
119 u += rhoc[i] * y[i]; in dual_func()
253 rhoc = fcval_cur + m; in ccsa_quadratic_minimize()
254 gcval = rhoc + m; in ccsa_quadratic_minimize()
269 dd.rhoc = rhoc; in ccsa_quadratic_minimize()
332 rhoc[i] = 1.0; in ccsa_quadratic_minimize()
512 rhoc[i] = in ccsa_quadratic_minimize()
513 MIN(10*rhoc[i], in ccsa_quadratic_minimize()
514 1.1 * (rhoc[i] + (fcval_cur[i]-dd.gcval[i]) in ccsa_quadratic_minimize()
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/
H A Dvol_clu.f9045 real(kind=8) rho_real(dfftp%nnr,nspin), rhoc local
281 rhoc = rho_gaus(ir)
283 if (rhoc.gt.rho_thr+5.d0*sigma) then
286 i = int((rhoc-rho_thr-dthr+5.d0*sigma)/dx) + 1
296 k = int((rhoc-rho_thr+5.d0*sigma)/dx) + 1
298 (rhoc-rho_thr+5.d0*sigma-DBLE(k-1)*dx)/dx
300 if (rhoc-rho_thr+dthr.gt.5.d0*sigma) then
302 i = int((rhoc-rho_thr-dthr+5.d0*sigma)/dx) + 1
305 else if (rho_thr+dthr-rhoc.gt.5.d0*sigma) then
307 i = int((rhoc-rho_thr+dthr+5.d0*sigma)/dx) + 1
[all …]
H A Dmodules.f90146 REAL(DP), ALLOCATABLE:: rhoc(:) variable
156 ALLOCATE( rhoc( nrxx ) )
166 ALLOCATE( rhoc( 1 ) )
173 IF( ALLOCATED( rhoc ) ) DEALLOCATE( rhoc )
H A Dnlcc.f9091 subroutine add_cc( rhoc, rhog, rhor ) argument
113 REAL(DP), INTENT(IN) :: rhoc( dfftp%nnr ) local
123 rsum = SUM( rhoc ) * omega / DBLE(dfftp%nr1*dfftp%nr2*dfftp%nr3)
133 call daxpy(dfftp%nnr,1.d0,rhoc,1,rhor(1,iss),1)
137 call daxpy(dfftp%nnr,0.5d0,rhoc,1,rhor(1,isup),1)
138 call daxpy(dfftp%nnr,0.5d0,rhoc,1,rhor(1,isdw),1)
145 wrk1(:) = rhoc(:)
308 subroutine set_cc( irb, eigrb, rhoc ) argument
329 real(dp), intent(out) :: rhoc(dfftp%nnr) local
408 call dcopy( dfftp%nnr, wrk1, 2, rhoc, 1 )
H A Dinner_loop_cold.f9011 rhor, rhog, rhos, rhoc, ei1, ei2, ei3, & argument
75 REAL(kind=DP) :: rhoc( dfftp%nnr ) local
122 IF(nlcc_any) CALL set_cc( irb, eigrb, rhoc )
127 CALL vofrho( nfi, vpot, drhor, rhog, drhog, rhos, rhoc, tfirst, &
216 rhor, rhog, rhos, rhoc, ei1, ei2, ei3, &
221 rhor, rhog, rhos, rhoc, ei1, ei2, ei3, &
263 IF(nlcc_any) CALL set_cc( irb, eigrb, rhoc )
311 rhor, rhog, rhos, rhoc, ei1, ei2, ei3, & argument
366 REAL(kind=DP) :: rhoc( dfftp%nnr ) local
412 IF(nlcc_any) CALL set_cc( irb, eigrb, rhoc )
[all …]
/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/srdft/
H A Ddftfunjt.F1845 hr = 1.d-4*rhoc
1849 rhocm = rhoc-hr
1850 rhocp = rhoc+hr
2100 hrc = 1.d-4*rhoc
2111 rhocm = rhoc-hrc
2112 rhocp = rhoc+hrc
2280 rhoc = rho(1)
2310 hrc = 1.d-4*rhoc
2339 rhocm = rhoc-hrc
4346 rho = rhoc
[all …]
/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/
H A Dexx.f901330 prhoc(1:nrxxs*jblock) => rhoc(:,:)
1640 DEALLOCATE( rhoc, vc )
1878 ALLOCATE( rhoc(nrxxs) )
2019 rhoc = 0.0_DP
2062 ABS( rhoc(dfftt%nl(ig)) + CONJG(rhoc(dfftt%nlm(ig))) )**2 &
2064 ABS( rhoc(dfftt%nl(ig)) - CONJG(rhoc(dfftt%nlm(ig))) )**2 )
2098 DEALLOCATE( rhoc, fac )
2393 DEALLOCATE( rhoc )
3454 ALLOCATE( rhoc(nrxxs), vc(NQR) )
3565 DEALLOCATE( rhoc )
[all …]
H A Ddrhoc.f9029 REAL(DP) :: rhoc(mesh) local
60 aux(ir) = r(ir)**2 * rhoc(ir)
77 aux(ir) = r(ir)**2 * rhoc(ir) * aux(ir)
/dports/graphics/gmt/gmt-6.3.0/test/potential/
H A Dvariablerho.sh15 rhoc=1533.333333
28 -50 $rhoc
29 50 $rhoc
41 gmt gravfft plateau.nc+uk -D$rhoc -Nf+a -Fv -E$order -Gvgg.nc
54 gmt gravfft plateau.nc+uk -D$rhoc -Nf+a -Ff -E$order -Gfaa.nc
/dports/math/vtk6/VTK-6.2.0/ThirdParty/libproj4/vtklibproj4/
H A Dproj_bipc.c43 # define rhoc 1.20709121521568721927 macro
74 xy.y = rhoc;
78 xy.y = -rhoc;
105 xy.y = rhoc - xy.y;
110 xy.y += rhoc;
/dports/devel/boost-docs/boost_1_72_0/boost/geometry/srs/projections/proj/
H A Dbipc.hpp72 static const double rhoc = 1.20709121521568721927; variable
127 xy_y = rhoc; in fwd()
138 xy_y = -rhoc; in fwd()
179 xy_y = rhoc - xy_y; in inv()
184 xy_y += rhoc; in inv()
/dports/math/vtk9/VTK-9.1.0/ThirdParty/libproj/vtklibproj/src/
H A DPJ_bipc.c16 # define rhoc 1.20709121521568721927 macro
61 xy.y = rhoc; in s_forward()
70 xy.y = -rhoc; in s_forward()
106 xy.y = rhoc - xy.y; in s_inverse()
111 xy.y += rhoc; in s_inverse()
/dports/devel/boost-python-libs/boost_1_72_0/boost/geometry/srs/projections/proj/
H A Dbipc.hpp72 static const double rhoc = 1.20709121521568721927; variable
127 xy_y = rhoc; in fwd()
138 xy_y = -rhoc; in fwd()
179 xy_y = rhoc - xy_y; in inv()
184 xy_y += rhoc; in inv()

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