| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/pseudopotential/ |
| H A D | carter_parse.c | 73 double zatom,zion; /* local psp parameters */ local
159 fscanf(fp,"%lf %lf %d",&zatom,&zion,&pspdat);
218 fprintf(fp,"%lf %lf %d %d %d %lf\n",zion,0.0,lmax,lmax_out,locp,rlocal_out);
248 printf("Zion = %lf\n",zion);
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| H A D | teter_parse.c | 77 double zatom,zion; /* local psp parameters */ local
183 fscanf(fp,"%lf %lf %d",&zatom,&zion,&pspdat);
358 fprintf(fp,"%lf %lf %d %d %d %lf\n",zion,0.0,lmax,lmax_out,locp,rlocal_out);
413 printf("Zion = %lf\n",zion);
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/pseudopotential/ |
| H A D | carter_parse.c | 73 double zatom,zion; /* local psp parameters */ local
159 fscanf(fp,"%lf %lf %d",&zatom,&zion,&pspdat);
218 fprintf(fp,"%lf %lf %d %d %d %lf\n",zion,0.0,lmax,lmax_out,locp,rlocal_out);
248 printf("Zion = %lf\n",zion);
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| H A D | teter_parse.c | 77 double zatom,zion; /* local psp parameters */ local
183 fscanf(fp,"%lf %lf %d",&zatom,&zion,&pspdat);
358 fprintf(fp,"%lf %lf %d %d %d %lf\n",zion,0.0,lmax,lmax_out,locp,rlocal_out);
413 printf("Zion = %lf\n",zion);
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| /dports/science/octopus/octopus-10.5/src/species/ |
| H A D | ps_fhi_file.F90 | 41 FLOAT, private :: zion ! valence charge
69 read(unit, *) psf%znucl, psf%zion, psf%pspdat
|
| /dports/science/quantum-espresso/q-e-qe-6.7.0/upflib/ |
| H A D | gth.f90 | 280 real(dp), intent(in) :: zion, tpiba2, omega, gl (ngl) local
303 epsatm=2._dp*pi*rloc**2*zion+(2._dp*pi)**(1.5_dp)*rloc**3*(cc1+3._dp*cc2+15._dp*cc3+105._dp*cc4)
328 fpi * e_rq2h*(-zion/gx2 + sqrt(pi/2._dp)*rl3* &
355 real(dp), intent(in) :: zion, tpiba2, omega, gl (ngl) local
406 e_rq2h*(zion*(rq2+2._dp)/gx3 + sqrt(pi/2._dp)*rl3* &
437 real(dp), intent(in) :: xq (3), zion, tpiba2, omega, g(3,ngm) local
472 fpi * e_rq2h*(-zion/gx2 + sqrt(pi/2._dp)*rl3* &
764 real(dp),intent(in) :: densty,zion,znucl local
782 coreel=znucl-zion
784 nval=nint(zion)
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| H A D | hgh2qe.f90 | 55 call readpsp (lpx,r_l,gpot,gcore,psppar,rcore,nloc,rloc,znuc,zion,ixc, &
142 write(6,'(a24,1pe22.15e3,a)')' z_valence="',zion,'"'
212 call vloc (mesh,nloc,rloc,zion,rr,gpot,pot_loc) !! Local Potential
213 if (ipspcod==12)call vnlcc (mesh,znuc,zion,rcore,gcore,rr,pot_nlcc) !! NLCC
257 pot_loc(i)=-zion*derf(a/dsqrt(2.d0))/rr(i)
544 read(11,*,iostat=ierr) znuc, zion
670 gcore(1)=(znuc-zion)*qcore
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/kbpp/ |
| H A D | pawppv1.F | 37 real*8 zion,sigma,rcore,amass,rc(25)
187 read(11,*) zion
216 call Parallel_Brdcst_values(MASTER,msglen,zion)
315 zcore = zion - zv
396 ecorez = log_coulomb0_energy(dbl_mb(core_ae(1)),zion-zv,
398 > zion)
399 ecorecore = log_coulomb_energy(dbl_mb(core_ae(1)),zion-zv,
471 call dwrite(2,zion,1)
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/kbpp/ |
| H A D | pawppv1.F | 37 real*8 zion,sigma,rcore,amass,rc(25)
187 read(11,*) zion
216 call Parallel_Brdcst_values(MASTER,msglen,zion)
315 zcore = zion - zv
396 ecorez = log_coulomb0_energy(dbl_mb(core_ae(1)),zion-zv,
398 > zion)
399 ecorecore = log_coulomb_energy(dbl_mb(core_ae(1)),zion-zv,
471 call dwrite(2,zion,1)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/contrib/pseudopotentials/troullier-martins/ |
| H A D | atm.f | 3265 vm=2*zion
4129 if (ifcore .eq. 2) zion=zion+zval-zval2
4149 viod(lp,j) = - 2*zion + fcut * (viod(lp,j)+2*zion)
4171 viou(lp,j) = - 2*zion + fcut * (viou(lp,j)+2*zion)
4908 viod(lp,j) = - 2*zion + fcut * (viod(lp,j)+2*zion)
4930 viou(lp,j) = - 2*zion + fcut * (viou(lp,j)+2*zion)
5662 viod(lp,j) = - 2*zion + fcut * (viod(lp,j)+2*zion)
5684 viou(lp,j) = - 2*zion + fcut * (viou(lp,j)+2*zion)
6421 viod(lp,j) = - 2*zion + fcut * (viod(lp,j)+2*zion)
6443 viou(lp,j) = - 2*zion + fcut * (viou(lp,j)+2*zion)
[all …]
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/contrib/pseudopotentials/troullier-martins/ |
| H A D | atm.f | 3265 vm=2*zion
4129 if (ifcore .eq. 2) zion=zion+zval-zval2
4149 viod(lp,j) = - 2*zion + fcut * (viod(lp,j)+2*zion)
4171 viou(lp,j) = - 2*zion + fcut * (viou(lp,j)+2*zion)
4908 viod(lp,j) = - 2*zion + fcut * (viod(lp,j)+2*zion)
4930 viou(lp,j) = - 2*zion + fcut * (viou(lp,j)+2*zion)
5662 viod(lp,j) = - 2*zion + fcut * (viod(lp,j)+2*zion)
5684 viou(lp,j) = - 2*zion + fcut * (viou(lp,j)+2*zion)
6421 viod(lp,j) = - 2*zion + fcut * (viod(lp,j)+2*zion)
6443 viou(lp,j) = - 2*zion + fcut * (viou(lp,j)+2*zion)
[all …]
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/libraryps/ofpw_default/ |
| H A D | Ga | 8 31.00000 3.00000 20070909 zatom, zion, pspd
|
| H A D | Si | 8 14.0000000000000 4.00000000000000 20070909 zatom, zion, pspd
|
| H A D | Mg | 8 12.0000000000000 2.00000000000000 20070909 zatom, zion, pspd
|
| H A D | P | 8 15.00000 5.00000 20070909 zatom, zion, pspd
|
| H A D | In | 8 49.00000 3.00000 20070909 zatom, zion, pspd
|
| H A D | Al | 9 13.0000 3.0000 06112007 zatom,zion,pspd
|
| H A D | As | 8 13.0000 3.0000 06112007 zatom,zion,pspd
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/libraryps/ofpw_default/ |
| H A D | Ga | 8 31.00000 3.00000 20070909 zatom, zion, pspd
|
| H A D | Si | 8 14.0000000000000 4.00000000000000 20070909 zatom, zion, pspd
|
| H A D | Mg | 8 12.0000000000000 2.00000000000000 20070909 zatom, zion, pspd
|
| H A D | P | 8 15.00000 5.00000 20070909 zatom, zion, pspd
|
| H A D | In | 8 49.00000 3.00000 20070909 zatom, zion, pspd
|
| H A D | Al | 9 13.0000 3.0000 06112007 zatom,zion,pspd
|
| /dports/science/py-abipy/abipy-0.9.0/abipy/data/pseudos/ |
| H A D | 01h.pspgth | 2 1 1 960508 zatom,zion,pspdat
|