| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/mmq/ |
| H A D | mmq.F | 26 character*4 ion_atom
28 external ion_atom
35 element = ion_atom(ia)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/mmq/ |
| H A D | mmq.F | 26 character*4 ion_atom
28 external ion_atom
35 element = ion_atom(ia)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/ |
| H A D | nwpw_cdft.F | 42 character*4 ion_atom
43 external ion_atom
86 write(luout,101) ion_atom(ion_katm(ii)),ii,
232 character*4 ion_atom
233 external ion_atom
275 write(luout,101) ion_atom(ion_katm(ii)),ii,
|
| H A D | nwpw_born.F | 136 character*4 ion_atom
137 external ion_atom
197 write(luout,101) ion_atom(ion_katm(ii)),ii,
315 character*4 ion_atom
316 external ion_atom
365 write(luout,101) ion_atom(ion_katm(ii)),ii,
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/pspw_Three/ |
| H A D | pspw_Three.F | 31 character*4 ion_atom
35 external ion_atom
55 > //ion_atom(i)//ion_atom(j)//ion_atom(k)
96 > //ion_atom(i)//ion_atom(j)//ion_atom(k)
106 > //ion_atom(i)//ion_atom(j)//ion_atom(k)
113 > //ion_atom(i)//ion_atom(j)//ion_atom(k)
140 > ion_atom(i),ion_atom(j),ion_atom(k)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/pspw_Three/ |
| H A D | pspw_Three.F | 31 character*4 ion_atom
35 external ion_atom
55 > //ion_atom(i)//ion_atom(j)//ion_atom(k)
96 > //ion_atom(i)//ion_atom(j)//ion_atom(k)
106 > //ion_atom(i)//ion_atom(j)//ion_atom(k)
113 > //ion_atom(i)//ion_atom(j)//ion_atom(k)
140 > ion_atom(i),ion_atom(j),ion_atom(k)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/pspw_LJ/ |
| H A D | pspw_LJ.F | 34 character*4 ion_atom local
38 external ion_atom
66 rtdbname = 'pspw_LJ_param_ion:'//ion_atom(i)
84 rtdbname='pspw_LJ_param_ion_ion:'//ion_atom(i)//ion_atom(j)
112 > ion_atom(i),
126 > ion_atom(i),ion_atom(j),
140 > ion_atom(i),ion_atom(j),
153 > ion_atom(i),ion_atom(j),
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/pspw_LJ/ |
| H A D | pspw_LJ.F | 34 character*4 ion_atom
38 external ion_atom
66 rtdbname = 'pspw_LJ_param_ion:'//ion_atom(i)
84 rtdbname='pspw_LJ_param_ion_ion:'//ion_atom(i)//ion_atom(j)
112 > ion_atom(i),
126 > ion_atom(i),ion_atom(j),
140 > ion_atom(i),ion_atom(j),
153 > ion_atom(i),ion_atom(j),
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/truncating_function/ |
| H A D | truncating_function.F | 56 character*2 ion_atom
61 external ion_atom
115 write(*,1163) ion_atom(ia),rr,(vander(ii)/0.529177d0)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/truncating_function/ |
| H A D | truncating_function.F | 56 character*2 ion_atom
61 external ion_atom
115 write(*,1163) ion_atom(ia),rr,(vander(ii)/0.529177d0)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/makepsi/ |
| H A D | pspw_translate.F | 64 character*4 ion_aname,ion_atom
65 external ion_aname,ion_atom
172 write(luout,1170) (ion_atom(K),ion_natm(K),K=1,ion_nkatm())
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/makepsi/ |
| H A D | pspw_translate.F | 64 character*4 ion_aname,ion_atom
65 external ion_aname,ion_atom
172 write(luout,1170) (ion_atom(K),ion_natm(K),K=1,ion_nkatm())
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/qmmm/pspw_Pair/ |
| H A D | pspw_Pair.F | 36 character*4 ion_atom
41 external ion_atom
61 rtdbname = 'pspw_LJ_param_ion:'//ion_atom(i)
96 rtdbname='pspw_Pair_ion_ion_npair:'//ion_atom(i)//ion_atom(j)
134 > //ion_atom(i)//ion_atom(j)
143 > //ion_atom(i)//ion_atom(j)
150 > //ion_atom(i)//ion_atom(j)
191 > ion_atom(i),
208 write(luout,'(A4,1x,A4)') ion_atom(i),ion_atom(j)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/qmmm/pspw_Pair/ |
| H A D | pspw_Pair.F | 36 character*4 ion_atom
41 external ion_atom
61 rtdbname = 'pspw_LJ_param_ion:'//ion_atom(i)
96 rtdbname='pspw_Pair_ion_ion_npair:'//ion_atom(i)//ion_atom(j)
134 > //ion_atom(i)//ion_atom(j)
143 > //ion_atom(i)//ion_atom(j)
150 > //ion_atom(i)//ion_atom(j)
191 > ion_atom(i),
208 write(luout,'(A4,1x,A4)') ion_atom(i),ion_atom(j)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/ |
| H A D | mmsdv1.F | 86 character*4 ion_aname,ion_atom local
93 external ion_aname,ion_atom
253 write(6,1150) ia,ion_atom(ia),psp_zv(ia)
263 write(6,1170) (ion_atom(K),ion_natm(K),K=1,ion_nkatm())
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/ |
| H A D | mmsdv1.F | 86 character*4 ion_aname,ion_atom
93 external ion_aname,ion_atom
253 write(6,1150) ia,ion_atom(ia),psp_zv(ia)
263 write(6,1170) (ion_atom(K),ion_natm(K),K=1,ion_nkatm())
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/cgsd/ |
| H A D | paw_minimizer.F | 73 character*4 ion_aname,ion_atom local
79 external ion_aname,ion_atom
356 write(6,1141) ia,ion_atom(ia),
389 write(6,1170) (ion_atom(K),ion_natm(K),K=1,ion_nkatm())
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/cgsd/ |
| H A D | paw_minimizer.F | 73 character*4 ion_aname,ion_atom
79 external ion_aname,ion_atom
356 write(6,1141) ia,ion_atom(ia),
389 write(6,1170) (ion_atom(K),ion_natm(K),K=1,ion_nkatm())
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/analysis/APC/ |
| H A D | band_APC.F | 542 character*4 ion_atom
545 external ion_atom
598 write(unit,110) j,ion_atom(ion_katm_qm(j)),
614 write(unit,210) j,ion_atom(ion_katm_qm(j)),
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/minimizer/ |
| H A D | ofpw_minimizer.F | 77 character*4 ion_atom,ion_aname local
85 external ion_atom,ion_aname
358 write(luout,1150) ia,ion_atom(ia),
383 write(luout,1170) (ion_atom(K),ion_natm(K),K=1,ion_nkatm())
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/analysis/APC/ |
| H A D | band_APC.F | 542 character*4 ion_atom
545 external ion_atom
598 write(unit,110) j,ion_atom(ion_katm_qm(j)),
614 write(unit,210) j,ion_atom(ion_katm_qm(j)),
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/minimizer/ |
| H A D | ofpw_minimizer.F | 77 character*4 ion_atom,ion_aname
85 external ion_atom,ion_aname
358 write(luout,1150) ia,ion_atom(ia),
383 write(luout,1170) (ion_atom(K),ion_natm(K),K=1,ion_nkatm())
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/analysis/APC/ |
| H A D | pspw_APC.F | 542 character*4 ion_atom
545 external ion_atom
598 write(unit,110) j,ion_atom(ion_katm_qm(j)),
614 write(unit,210) j,ion_atom(ion_katm_qm(j)),
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_basis/ |
| H A D | paw_basis.F | 424 character*4 ion_atom local
427 external ion_atom
435 atom = ion_atom(ia)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_basis/ |
| H A D | paw_basis.F | 424 character*4 ion_atom
427 external ion_atom
435 atom = ion_atom(ia)
|