Searched defs:gen_B3LYP_BW_unrestricted (Results 1 – 2 of 2) sorted by relevance
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/exchange-correlation/ |
| H A D | b3lyp.F | 36 real*8 ap,af,x0p,x0f,bp,bf,cpt,cft
44 real*8 xp,xf,qp,qf,xx0p,xx0f,fc1,fd1,crs
45 real*8 cp1,cp2,cp3,cp4,cp5,cp6,dp1,dp2,dp3,dp4,dp5,dp6,dp7
46 real*8 cf1,cf2,cf3,cf4,cf5,cf6,df1,df2,df3,df4,df5,df6,df7
79 real*8 a,b,c,d
92 real*8 twthrd,frthrd,fvthrd,snthrd,etthrd
95 real*8 nup,ndn,n,agrup,agrdn,agr
106 real*8 fc,fclda,H0,Hu,Hd
116 real*8 Kup,Kdn,F1up,F1dn,F2up,F2dn
121 real*8 Q,Q1,P,P1,n_m,n2_m,n3_m,n4_m
[all …]
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/exchange-correlation/ |
| H A D | b3lyp.F | 19 subroutine gen_B3LYP_BW_unrestricted(n2ft3d, subroutine
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