/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/ion/ |
H A D | ion_ion.F | 38 real*8 psp_zv,ion_rion local 39 external psp_zv,ion_rion 53 qj = psp_zv(ion_katm(j)) 132 v = psp_zv(ion_katm(i))*psp_zv(ion_katm(j))/r**3 189 e = e + psp_zv(ion_katm(i))*psp_zv(ion_katm(j))/r 240 v = psp_zv(ion_katm(i))*psp_zv(ion_katm(j))/r**3 292 e = e + psp_zv(ion_katm(i))*psp_zv(ion_katm(j))/r 343 v = psp_zv(ion_katm(i))*psp_zv(ion_katm(j))/r**3 407 v = psp_zv(ion_katm(i))*psp_zv(ion_katm(j))/r**3 476 v = psp_zv(ion_katm(i))*psp_zv(ion_katm(j))/r**3 [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/ion/ |
H A D | ion_ion.F | 50 qj = psp_zv(ion_katm(j)) 114 real*8 psp_zv,ion_rion 116 external psp_zv,ion_rion 130 v = psp_zv(ion_katm(i))*psp_zv(ion_katm(j))/r**3 185 e = e + psp_zv(ion_katm(i))*psp_zv(ion_katm(j))/r 236 v = psp_zv(ion_katm(i))*psp_zv(ion_katm(j))/r**3 288 e = e + psp_zv(ion_katm(i))*psp_zv(ion_katm(j))/r 339 v = psp_zv(ion_katm(i))*psp_zv(ion_katm(j))/r**3 403 v = psp_zv(ion_katm(i))*psp_zv(ion_katm(j))/r**3 472 v = psp_zv(ion_katm(i))*psp_zv(ion_katm(j))/r**3 [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/charge/ |
H A D | pspw_efield.F | 169 real*8 ion_rion,psp_zv local 171 external ion_rion,psp_zv 203 real*8 ion_rion,psp_zv local 205 external ion_rion,psp_zv 216 qii = psp_zv(ia) 257 real*8 psp_zv,ion_rion local 258 external psp_zv,ion_rion 263 qii = psp_zv(ion_katm(i))
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H A D | pspw_charge.F | 925 real*8 ion_rion,psp_zv local 933 qii = psp_zv(ia) 986 real*8 psp_zv,ion_rion local 988 external psp_zv,ion_rion 1045 real*8 psp_zv,ion_rion local 1047 external psp_zv,ion_rion 1391 qii = psp_zv(ia) 1442 real*8 psp_zv,ion_rion local 1444 external psp_zv,ion_rion 1499 real*8 psp_zv,ion_rion local [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/pspw_Q/ |
H A D | pspw_Q.F | 130 real*8 function pspw_Q_E(nion,nion_qm,katm,psp_zv,amass, 140 real*8 psp_zv(*),amass(*) 190 > katm,psp_zv,rion, 231 > katm,psp_zv,rion, 240 real*8 psp_zv(*) 270 q1 = psp_zv(katm(kk1)) 277 q2 = psp_zv(katm(kk2)) 383 real*8 psp_zv(*),amass(*) 481 real*8 psp_zv(*) 517 q1 = psp_zv(katm(kk1)) [all …]
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/pspw_Q/ |
H A D | pspw_Q.F | 130 real*8 function pspw_Q_E(nion,nion_qm,katm,psp_zv,amass, 140 real*8 psp_zv(*),amass(*) 190 > katm,psp_zv,rion, 231 > katm,psp_zv,rion, 240 real*8 psp_zv(*) 270 q1 = psp_zv(katm(kk1)) 277 q2 = psp_zv(katm(kk2)) 383 real*8 psp_zv(*),amass(*) 479 real*8 psp_zv(*) 515 q1 = psp_zv(katm(kk1)) [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/ |
H A D | dipole.F | 126 cqGX=cqGX+psp_zv(ion_katm(ii))*x 127 cqGY=cqGY+psp_zv(ion_katm(ii))*y 128 cqGZ=cqGZ+psp_zv(ion_katm(ii))*z 147 tcharge=tcharge+psp_zv(ion_katm(ii)) 404 tcharge=tcharge+psp_zv(ion_katm(ii)) 565 real*8 ion_rion,psp_zv 566 external ion_rion,psp_zv 697 nx=nx+psp_zv(j)*ion_rion(1,i) 698 ny=ny+psp_zv(j)*ion_rion(2,i) 699 nz=nz+psp_zv(j)*ion_rion(3,i) [all …]
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H A D | berry_phase_pol.F | 23 real*8 ion_rion,psp_zv,lattice_unitg,lattice_omega local 25 external ion_rion,psp_zv,lattice_unitg,lattice_omega 82 dx=dx+psp_zv(ik)*ion_rion(1,i) 83 dy=dy+psp_zv(ik)*ion_rion(2,i) 84 dz=dz+psp_zv(ik)*ion_rion(3,i)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/ |
H A D | dipole.F | 126 cqGX=cqGX+psp_zv(ion_katm(ii))*x 127 cqGY=cqGY+psp_zv(ion_katm(ii))*y 128 cqGZ=cqGZ+psp_zv(ion_katm(ii))*z 149 tcharge=tcharge+psp_zv(ion_katm(ii)) 406 tcharge=tcharge+psp_zv(ion_katm(ii)) 567 real*8 ion_rion,psp_zv 568 external ion_rion,psp_zv 699 nx=nx+psp_zv(j)*ion_rion(1,i) 700 ny=ny+psp_zv(j)*ion_rion(2,i) 701 nz=nz+psp_zv(j)*ion_rion(3,i) [all …]
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H A D | berry_phase_pol.F | 23 real*8 ion_rion,psp_zv,lattice_unitg,lattice_omega 25 external ion_rion,psp_zv,lattice_unitg,lattice_omega 82 dx=dx+psp_zv(ik)*ion_rion(1,i) 83 dy=dy+psp_zv(ik)*ion_rion(2,i) 84 dz=dz+psp_zv(ik)*ion_rion(3,i)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/charge/ |
H A D | pspw_charge.F | 924 real*8 ion_rion,psp_zv 931 qii = psp_zv(ia) 983 real*8 psp_zv,ion_rion 985 external psp_zv,ion_rion 1040 real*8 psp_zv,ion_rion 1042 external psp_zv,ion_rion 1380 qii = psp_zv(ia) 1431 real*8 psp_zv,ion_rion 1433 external psp_zv,ion_rion 1486 real*8 psp_zv,ion_rion [all …]
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/analysis/APC/ |
H A D | pspw_APC.F | 1035 sb = (psp_zv(ia)+pspw_getQtot_APC(ii))/r 1278 real*8 psp_zv,pspw_getQtot_APC 1279 external psp_zv,pspw_getQtot_APC 1832 real*8 psp_zv,pspw_getQtot_APC 1833 external psp_zv,pspw_getQtot_APC 1891 real*8 psp_zv 1894 external psp_zv 1947 sumi = sumi + psp_zv(ion_katm_qm(j)) 1950 > (psp_zv(ion_katm_qm(j))), 1951 > (psp_zv(ion_katm_qm(j))-sum) [all …]
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H A D | pspw_atom_Efield.F | 49 real*8 lattice_omega,psp_zv,ion_rion local 52 external lattice_omega,psp_zv,ion_rion 154 > /psp_zv(ion_katm(ii))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/ |
H A D | nwpw_cosmo.F | 31 real*8 psp_zv 32 external psp_zv 708 real*8 psp_zv,nwpw_cosmo_qc0 709 external psp_zv,nwpw_cosmo_qc0 732 qj = psp_zv(ion_katm(j)) 779 real*8 psp_zv,nwpw_cosmo_qc0 780 external psp_zv,nwpw_cosmo_qc0 796 qj = psp_zv(ion_katm(j)) 1022 real*8 psp_zv 1023 external psp_zv [all …]
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H A D | nwpw_cdft.F | 238 real*8 nwpw_cdft_energy0,psp_zv 239 external nwpw_cdft_energy0,psp_zv 256 dbl_mb(qcdft(1)+ii-1) = psp_zv(ion_katm_qm(ii))-sum 259 dbl_mb(qcdft(1)+ii-1) = psp_zv(ion_katm(ii))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/makepsi/ |
H A D | pspw_wannier2.F | 63 real*8 ion_rion,psp_zv 81 external ion_rion,psp_zv 249 nx=nx+psp_zv(j)*ion_rion(1,i) 250 ny=ny+psp_zv(j)*ion_rion(2,i) 251 nz=nz+psp_zv(j)*ion_rion(3,i) 252 pcharge = pcharge + psp_zv(j)
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H A D | pspw_wannier.F | 59 real*8 ion_rion,psp_zv 77 external ion_rion,psp_zv 350 nx=nx+psp_zv(j)*ion_rion(1,i) 351 ny=ny+psp_zv(j)*ion_rion(2,i) 352 nz=nz+psp_zv(j)*ion_rion(3,i) 353 pcharge = pcharge + psp_zv(j)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/makepsi/ |
H A D | pspw_wannier2.F | 63 real*8 ion_rion,psp_zv 81 external ion_rion,psp_zv 249 nx=nx+psp_zv(j)*ion_rion(1,i) 250 ny=ny+psp_zv(j)*ion_rion(2,i) 251 nz=nz+psp_zv(j)*ion_rion(3,i) 252 pcharge = pcharge + psp_zv(j)
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H A D | pspw_wannier.F | 59 real*8 ion_rion,psp_zv 77 external ion_rion,psp_zv 350 nx=nx+psp_zv(j)*ion_rion(1,i) 351 ny=ny+psp_zv(j)*ion_rion(2,i) 352 nz=nz+psp_zv(j)*ion_rion(3,i) 353 pcharge = pcharge + psp_zv(j)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/analysis/APC/ |
H A D | pspw_APC.F | 544 real*8 psp_zv 547 external psp_zv 597 sumi = sumi + psp_zv(ion_katm_qm(j)) 600 > (psp_zv(ion_katm_qm(j))), 601 > (psp_zv(ion_katm_qm(j))-sum) 615 > psp_zv(ion_katm_qm(j)),
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H A D | pspw_Efield.F | 49 real*8 lattice_omega,psp_zv,ion_rion 52 external lattice_omega,psp_zv,ion_rion 154 > /psp_zv(ion_katm(ii))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/water_pseudopotential/ |
H A D | waterpsp.F | 551 real*8 psp_zv,ion_rion 553 external psp_zv,ion_rion 560 zv = psp_zv(ion_katm(j)) 616 real*8 psp_zv,ion_rion 618 external psp_zv,ion_rion 624 zv = psp_zv(ion_katm(j)) 689 real*8 psp_zv,ion_rion 691 external psp_zv,ion_rion 715 zv = psp_zv(ion_katm(j))
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/water_pseudopotential/ |
H A D | waterpsp.F | 551 real*8 psp_zv,ion_rion 553 external psp_zv,ion_rion 560 zv = psp_zv(ion_katm(j)) 616 real*8 psp_zv,ion_rion 618 external psp_zv,ion_rion 624 zv = psp_zv(ion_katm(j)) 689 real*8 psp_zv,ion_rion 691 external psp_zv,ion_rion 715 zv = psp_zv(ion_katm(j))
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/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lcao/ |
H A D | lcao_wvfnc_bak.F | 49 real*8 psp_ncore,psp_rcore,psp_rlocal,psp_rc,psp_zv local 60 external psp_ncore,psp_rcore,psp_rlocal,psp_rc,psp_zv 170 > psp_zv(ia),psp_lmax(ia) 182 icharge = icharge + ion_natm(ia)*psp_zv(ia)
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/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lcao/ |
H A D | lcao_wvfnc_bak.F | 49 real*8 psp_ncore,psp_rcore,psp_rlocal,psp_rc,psp_zv 60 external psp_ncore,psp_rcore,psp_rlocal,psp_rc,psp_zv 170 > psp_zv(ia),psp_lmax(ia) 182 icharge = icharge + ion_natm(ia)*psp_zv(ia)
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