/dports/science/quantum-espresso/q-e-qe-6.7.0/atomic/src/ |
H A D | set_rho_core.f90 | 43 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 …]
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H A D | read_pseudo_ncpp.f90 | 11 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
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H A D | elsdps_paw.f90 | 19 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)
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H A D | ld1_writeout.f90 | 23 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 )
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H A D | elsdps.f90 | 21 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)
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H A D | new_potential.f90 | 11 (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, &
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/dports/science/iboview/ibo-view.20150427/src/MicroScf/ |
H A D | xc_pw92c.inl | 22 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 …]
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H A D | xc_pbec.inl | 22 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 …]
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H A D | xc_diracx.inl | 4 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)));
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/dports/math/R-cran-nloptr/nloptr/src/nlopt_src/mma/ |
H A D | mma.c | 57 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 …]
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H A D | ccsa_quadratic.c | 69 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 …]
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/dports/math/nlopt/nlopt-2.7.1/src/algs/mma/ |
H A D | mma.c | 52 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 …]
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H A D | ccsa_quadratic.c | 69 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/CPV/src/ |
H A D | vol_clu.f90 | 45 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 …]
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H A D | modules.f90 | 146 REAL(DP), ALLOCATABLE:: rhoc(:) variable 156 ALLOCATE( rhoc( nrxx ) ) 166 ALLOCATE( rhoc( 1 ) ) 173 IF( ALLOCATED( rhoc ) ) DEALLOCATE( rhoc )
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H A D | nlcc.f90 | 91 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 )
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H A D | inner_loop_cold.f90 | 11 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 …]
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/dports/science/dalton/dalton-66052b3af5ea7225e31178bf9a8b031913c72190/DALTON/srdft/ |
H A D | dftfunjt.F | 1845 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 …]
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/dports/science/quantum-espresso/q-e-qe-6.7.0/PW/src/ |
H A D | exx.f90 | 1330 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 …]
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H A D | drhoc.f90 | 29 REAL(DP) :: rhoc(mesh) local 60 aux(ir) = r(ir)**2 * rhoc(ir) 77 aux(ir) = r(ir)**2 * rhoc(ir) * aux(ir)
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/dports/graphics/gmt/gmt-6.3.0/test/potential/ |
H A D | variablerho.sh | 15 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
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/dports/math/vtk6/VTK-6.2.0/ThirdParty/libproj4/vtklibproj4/ |
H A D | proj_bipc.c | 43 # define rhoc 1.20709121521568721927 macro 74 xy.y = rhoc; 78 xy.y = -rhoc; 105 xy.y = rhoc - xy.y; 110 xy.y += rhoc;
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/dports/devel/boost-docs/boost_1_72_0/boost/geometry/srs/projections/proj/ |
H A D | bipc.hpp | 72 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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/dports/math/vtk9/VTK-9.1.0/ThirdParty/libproj/vtklibproj/src/ |
H A D | PJ_bipc.c | 16 # 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()
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/dports/devel/boost-python-libs/boost_1_72_0/boost/geometry/srs/projections/proj/ |
H A D | bipc.hpp | 72 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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