Home
last modified time | relevance | path

Searched refs:psp_zv (Results 1 – 25 of 74) sorted by relevance

123

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/ion/
H A Dion_ion.F38 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/ion/
H A Dion_ion.F50 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/charge/
H A Dpspw_efield.F169 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))
H A Dpspw_charge.F925 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/pspw_Q/
H A Dpspw_Q.F130 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 …]
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/pspw_Q/
H A Dpspw_Q.F130 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/psi/
H A Ddipole.F126 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 …]
H A Dberry_phase_pol.F23 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/psi/
H A Ddipole.F126 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 …]
H A Dberry_phase_pol.F23 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/charge/
H A Dpspw_charge.F924 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 …]
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/analysis/APC/
H A Dpspw_APC.F1035 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 …]
H A Dpspw_atom_Efield.F49 real*8 lattice_omega,psp_zv,ion_rion local
52 external lattice_omega,psp_zv,ion_rion
154 > /psp_zv(ion_katm(ii))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/
H A Dnwpw_cosmo.F31 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 …]
H A Dnwpw_cdft.F238 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))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/makepsi/
H A Dpspw_wannier2.F63 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)
H A Dpspw_wannier.F59 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/makepsi/
H A Dpspw_wannier2.F63 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)
H A Dpspw_wannier.F59 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/analysis/APC/
H A Dpspw_APC.F544 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)),
H A Dpspw_Efield.F49 real*8 lattice_omega,psp_zv,ion_rion
52 external lattice_omega,psp_zv,ion_rion
154 > /psp_zv(ion_katm(ii))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/water_pseudopotential/
H A Dwaterpsp.F551 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))
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/water_pseudopotential/
H A Dwaterpsp.F551 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))
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lcao/
H A Dlcao_wvfnc_bak.F49 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)
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lcao/
H A Dlcao_wvfnc_bak.F49 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)

123