| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/NWints/api/ |
| H A D | int_nint.F | 28 integer function int_nint(ibasin,icnt,jbasin,jcnt,
38 integer ibasin !< [Input] basis set handle for icnt local
64 if (.not.bas_cn2bfr(ibasin,icnt,lo,hi))
121 integer function int_unint(ibasin,icnt,jbasin,jcnt,
131 integer ibasin !< [Input] basis set handle for icnt local
157 nbf = nbf_from_ucont(icnt,ibasin)
211 integer function int_nint_cart(ibasin,icnt,jbasin,jcnt,
222 integer ibasin !< [Input] basis set handle for icnt local
250 if (.not.bas_continfo(ibasin,icnt,type,nprim,ngen,spcart))
318 integer function int_unint_cart(ibasin,icnt,jbasin,jcnt,
[all …]
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| H A D | exact_mem.F | 192 subroutine emem_3ov(ibasin,jbasin,kbasin,lsz_buf,memsize) argument
207 integer ibasin !< [Input] basis set handle for ``i'' contractions local
229 ibas = ibasin + BASIS_HANDLE_OFFSET
239 write(luout,*)' i handle ',ibasin
296 call int_nbf_max(ibasin,nbfimax)
297 if (ibasin.eq.jbasin) then
302 if (kbasin.eq.ibasin.or.kbasin.eq.jbasin) then
303 if(kbasin.eq.ibasin) then
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/NWints/api/ |
| H A D | int_nint.F | 28 integer function int_nint(ibasin,icnt,jbasin,jcnt,
38 integer ibasin !< [Input] basis set handle for icnt
64 if (.not.bas_cn2bfr(ibasin,icnt,lo,hi))
121 integer function int_unint(ibasin,icnt,jbasin,jcnt,
131 integer ibasin !< [Input] basis set handle for icnt
157 nbf = nbf_from_ucont(icnt,ibasin)
211 integer function int_nint_cart(ibasin,icnt,jbasin,jcnt,
222 integer ibasin !< [Input] basis set handle for icnt
250 if (.not.bas_continfo(ibasin,icnt,type,nprim,ngen,spcart))
318 integer function int_unint_cart(ibasin,icnt,jbasin,jcnt,
[all …]
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| H A D | exact_mem.F | 192 subroutine emem_3ov(ibasin,jbasin,kbasin,lsz_buf,memsize) argument
207 integer ibasin !< [Input] basis set handle for ``i'' contractions
229 ibas = ibasin + BASIS_HANDLE_OFFSET
239 write(luout,*)' i handle ',ibasin
296 call int_nbf_max(ibasin,nbfimax)
297 if (ibasin.eq.jbasin) then
302 if (kbasin.eq.ibasin.or.kbasin.eq.jbasin) then
303 if(kbasin.eq.ibasin) then
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| /dports/biology/molden/molden5.8/ |
| H A D | extbas.f | 6 common /basext/ ibasin(mxel),eborbs(maxbas), local
23 ibasin(icharge) = num
62 common /basext/ ibasin(mxel),eborbs(maxbas),
78 n = eborbs(ibasin(nat(k)))
113 $ ,ibasin(nat(k)))
115 $ pbas((ix+i),(ix+j),ibasin(nat(k)))
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| /dports/emulators/x16-rom/x16-rom-r38/kernal/ |
| H A D | declare.s | 40 .export cinv, cbinv, nminv, iopen, iclose, ichkin, ickout, iclrch, ibasin, ibsout, istop, igetin, i…
50 ibasin .res 2 label
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| H A D | vectors.s | 8 .import plot, scrorg, iclall, igetin, istop, savesp, loadsp, ibsout, ibasin, iclrch, ickout, ichkin…
156 basin jmp (ibasin) ;input from channel
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/doc/prog/ |
| H A D | int_api_spec.tex | 1262 subroutine emem_3ov(ibasin,jbasin,kbasin,lsz_buf,memsize)
1265 integer ibasin ! [input] basis set handle for ``i'' contractions
1935 integer function int_nint(ibasin,icnt,jbasin,jcnt,
1939 integer ibasin ! [input] basis set handle for icnt
1960 integer function int_unint(ibasin,icnt,jbasin,jcnt,
1964 integer ibasin ! [input] basis set handle for icnt
1986 integer function int_nint_cart(ibasin,icnt,jbasin,jcnt,
1990 integer ibasin ! [input] basis set handle for icnt
2013 integer function int_unint_cart(ibasin,icnt,jbasin,jcnt,
2017 integer ibasin ! [input] basis set handle for icnt
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| /dports/science/nwchem-data/nwchem-7.0.2-release/doc/prog/ |
| H A D | int_api_spec.tex | 1262 subroutine emem_3ov(ibasin,jbasin,kbasin,lsz_buf,memsize)
1265 integer ibasin ! [input] basis set handle for ``i'' contractions
1935 integer function int_nint(ibasin,icnt,jbasin,jcnt,
1939 integer ibasin ! [input] basis set handle for icnt
1960 integer function int_unint(ibasin,icnt,jbasin,jcnt,
1964 integer ibasin ! [input] basis set handle for icnt
1986 integer function int_nint_cart(ibasin,icnt,jbasin,jcnt,
1990 integer ibasin ! [input] basis set handle for icnt
2013 integer function int_unint_cart(ibasin,icnt,jbasin,jcnt,
2017 integer ibasin ! [input] basis set handle for icnt
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| /dports/science/multiwfn/gMultiwfn-3.4.1-0-14-ge873677/src/ |
| H A D | basinana.f90 | 1853 read(*,*) ibasin
1858 … if (nint(cubmattmp(ix,iy,iz))==ibasin.and.gridbas(ix,iy,iz)==iatt) atmpop=atmpop+cubmat(ix,iy,iz)
1863 … write(*,"(' Population of attractor',i4,' in external basin',i4,' is',f12.5)") iatt,ibasin,atmpop
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