| /dports/science/nwchem-data/nwchem-7.0.2-release/src/dimqm/ |
| H A D | dimqm_printDipole.F | 26 double precision diptot(3, icmplx)
31 diptot = SUM(muind, DIM = 2)
44 write(luout,'(2x,a,2x,3f16.8)') 'A.U.:', diptot(:,1)
45 write(luout,'(2x,a,1x,3f16.8)') 'Debye:', diptot(:,1)*AU2DEBYE
48 write(luout,'(1x,a,3f16.8)') 'Real: ', diptot(:,1)
49 write(luout,'(1x,a,3f16.8)') 'Imag: ', diptot(:,2)
52 write(luout,'(1x,a,3f16.8)') 'Real: ', diptot(:,1)*AU2DEBYE
53 write(luout,'(1x,a,3f16.8)') 'Imag: ', diptot(:,2)*AU2DEBYE
60 write(luout,'(3f14.8)') diptot(:,1)
62 write (luout,'(1x,a,3f16.8)') 'Real: ', diptot(:,1)
[all …]
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| H A D | dimqm_printAtomicDipoles.F | 19 double precision diptot(3)
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/dimqm/ |
| H A D | dimqm_printDipole.F | 26 double precision diptot(3, icmplx)
31 diptot = SUM(muind, DIM = 2)
44 write(luout,'(2x,a,2x,3f16.8)') 'A.U.:', diptot(:,1)
45 write(luout,'(2x,a,1x,3f16.8)') 'Debye:', diptot(:,1)*AU2DEBYE
48 write(luout,'(1x,a,3f16.8)') 'Real: ', diptot(:,1)
49 write(luout,'(1x,a,3f16.8)') 'Imag: ', diptot(:,2)
52 write(luout,'(1x,a,3f16.8)') 'Real: ', diptot(:,1)*AU2DEBYE
53 write(luout,'(1x,a,3f16.8)') 'Imag: ', diptot(:,2)*AU2DEBYE
60 write(luout,'(3f14.8)') diptot(:,1)
62 write (luout,'(1x,a,3f16.8)') 'Real: ', diptot(:,1)
[all …]
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| H A D | dimqm_printAtomicDipoles.F | 19 double precision diptot(3)
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/property/ |
| H A D | hnd_mtpole.F | 35 double precision dipol, dipefc, diptot, rsquar, dum1, dum2 local
173 diptot = sqrt((mptval(1,1)+mptval(1,2))**2 +
178 & diptot
187 diptot = diptot*debye
190 & diptot
566 double precision dipol, dipefc, diptot, rsquar, dum1, dum2 local
777 double precision dipol, dipefc, diptot, rsquar, dum1, dum2 local
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/property/ |
| H A D | hnd_mtpole.F | 35 double precision dipol, dipefc, diptot, rsquar, dum1, dum2
173 diptot = sqrt((mptval(1,1)+mptval(1,2))**2 +
178 & diptot
187 diptot = diptot*debye
190 & diptot
566 double precision dipol, dipefc, diptot, rsquar, dum1, dum2
777 double precision dipol, dipefc, diptot, rsquar, dum1, dum2
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| /dports/science/xtb/xtb-6.4.1/src/ |
| H A D | local.f90 | 66 real(wp) :: dd,dum,det,pp,dtot(3),diptot,thr,t0,w0,t1,w1,vec1(3),v(6) local
203 diptot=sqrt(dtot(1)**2+dtot(2)**2+dtot(3)**2)
207 & dtot(1),dtot(2),dtot(3),diptot*2.5418
507 write(ilmoi,'(i5,5f14.8)')k,diptot,elumo,ehomo,etot
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| /dports/www/dooble/dooble-2021.12.05/Dictionaries/ca/ |
| H A D | ca.dic | 55564 diptot/_E
55565 diptot/_F
|
| H A D | ca-valencia.dic | 55623 diptot/_E
55624 diptot/_F
|
| /dports/editors/texstudio/texstudio-4.1.2/utilities/dictionaries/ |
| H A D | ca_CAVA-CatalanValencian.dic | 79708 diptot/_E
79709 diptot/_F
|
| H A D | ca_ES-Catalan.dic | 79543 diptot/_E
79544 diptot/_F
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| /dports/textproc/words/words-1.97F_3/ |
| H A D | STEMLIST.GEN | 28586 diptot N 2 2 N T 0 17979
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| H A D | DICTLINE.GEN | 17979 diptot diptot N 2 2 N T …
|