| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/lib/ke/ |
| H A D | v_thomasfermi.F | 25 real*8 two3rd,five3rd,twotwothirds,CTF,ffac,dncut local
30 parameter (dncut=1.0d-30)
43 nup = dn(k,1)+0.5d0*dncut
44 ndn = dn(k,2)+0.5d0*dncut
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/lib/ke/ |
| H A D | v_thomasfermi.F | 25 real*8 two3rd,five3rd,twotwothirds,CTF,ffac,dncut local
30 parameter (dncut=1.0d-30)
43 nup = dn(k,1)+0.5d0*dncut
44 ndn = dn(k,2)+0.5d0*dncut
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/exchange-correlation/ |
| H A D | v_exc.F | 20 parameter (dncut=1.0d-30)
57 rho=dn(k,1)+dn(k,ispin)+dncut
60 x(k) = dn(k,1) + 0.5d0*dncut
61 x(n2ft3d+k) = dn(k,2) + 0.5d0*dncut
64 rho=dn(k,1)+dn(k,ispin)+dncut
131 rho=dn(k,1)+dn(k,ispin)+dncut
|
| H A D | bnl2007_x.F | 23 double precision dncut local
24 parameter (dncut=1.0d-30)
43 if (rhoA1.gt.dncut) then
55 if (rhoTotal.gt.dncut) then
|
| H A D | v_dirac.F | 18 parameter (dncut=1.0d-30)
53 rho=dn(k,1)+dn(k,ispin)+dncut
80 rho=dn(k,1)+dn(k,ispin)+dncut
|
| H A D | v_bwexc.F | 44 double precision dncut local
45 parameter (dncut = 1.0d-30)
148 xce(k) = xce(k)/(dbl_mb(rho(1)-1+k)+dncut)
469 xce(k) = xce(k)/(dn(k,1)+dn(k,2)+dncut)
|
| H A D | v_mexc.F | 43 double precision dncut
44 parameter (dncut = 1.0d-30)
234 xce(k) = xce(k)/(dbl_mb(rho(1)-1+k)+dncut)
629 xce(k) = xce(k)/(dn(k,1)+dn(k,2)+dncut)
|
| H A D | v_bwexc_euv.F | 44 real*8 dncut,dumtau
45 parameter(dncut = 1.0d-30)
163 xce(u) = xce(u)/(dbl_mb(rho(1)-1+u)+dncut)
569 xce(u) = xce(u)/(dn(u,1)+dn(u,2)+dncut)
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/exchange-correlation/ |
| H A D | v_exc.F | 20 parameter (dncut=1.0d-30)
57 rho=dn(k,1)+dn(k,ispin)+dncut
60 x(k) = dn(k,1) + 0.5d0*dncut
61 x(n2ft3d+k) = dn(k,2) + 0.5d0*dncut
64 rho=dn(k,1)+dn(k,ispin)+dncut
131 rho=dn(k,1)+dn(k,ispin)+dncut
|
| H A D | bnl2007_x.F | 23 double precision dncut
24 parameter (dncut=1.0d-30)
43 if (rhoA1.gt.dncut) then
55 if (rhoTotal.gt.dncut) then
|
| H A D | v_dirac.F | 18 parameter (dncut=1.0d-30)
53 rho=dn(k,1)+dn(k,ispin)+dncut
80 rho=dn(k,1)+dn(k,ispin)+dncut
|
| H A D | v_mexc.F | 43 double precision dncut
44 parameter (dncut = 1.0d-30)
188 xce(k) = xce(k)/(dbl_mb(rho(1)-1+k)+dncut)
535 xce(k) = xce(k)/(dn(k,1)+dn(k,2)+dncut)
|
| H A D | v_bwexc.F | 44 double precision dncut
45 parameter (dncut = 1.0d-30)
148 xce(k) = xce(k)/(dbl_mb(rho(1)-1+k)+dncut)
469 xce(k) = xce(k)/(dn(k,1)+dn(k,2)+dncut)
|
| H A D | v_bwexc_euv.F | 44 real*8 dncut,dumtau
45 parameter(dncut = 1.0d-30)
161 xce(u) = xce(u)/(dbl_mb(rho(1)-1+u)+dncut)
564 xce(u) = xce(u)/(dn(u,1)+dn(u,2)+dncut)
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/nwpwlib/utilities/paw_utilities/ |
| H A D | nwpw_gga.F | 27 double precision dncut
28 parameter(dncut = 1.0d-30)
69 xce(i) = xce(i)/(tmp(i)+dncut)
133 xce(i) = xce(i)/(rho(i,1)+rho(i,2)+dncut)
|
| H A D | nwpw_vosko.F | 16 double precision one3rd,one6th,dncut,for3rd local
19 parameter (dncut=1.0d-30)
63 rho=dn(k,1)+dn(k,ispin)+dncut
122 rho=dn(k,1)+dn(k,ispin)+dncut
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/paw_xc/ |
| H A D | paw_gga.F | 24 double precision dtmp, dncut, dumtau
25 parameter(dncut = 1.0d-30)
52 xce(i) = xce(i)/(tmp(i)+dncut)
108 xce(i) = xce(i)/(rho(i,1)+rho(i,2)+dncut)
|
| H A D | paw_vosko.F | 16 double precision one3rd,one6th,dncut,for3rd local
19 parameter (dncut=1.0d-30)
62 rho=dn(k,1)+dn(k,ispin)+dncut
109 rho=dn(k,1)+dn(k,ispin)+dncut
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/nwpwlib/utilities/paw_utilities/ |
| H A D | nwpw_gga.F | 27 double precision dncut
28 parameter(dncut = 1.0d-30)
69 xce(i) = xce(i)/(tmp(i)+dncut)
133 xce(i) = xce(i)/(rho(i,1)+rho(i,2)+dncut)
|
| H A D | nwpw_vosko.F | 16 double precision one3rd,one6th,dncut,for3rd local
19 parameter (dncut=1.0d-30)
63 rho=dn(k,1)+dn(k,ispin)+dncut
122 rho=dn(k,1)+dn(k,ispin)+dncut
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/paw_xc/ |
| H A D | paw_gga.F | 24 double precision dtmp, dncut, dumtau
25 parameter(dncut = 1.0d-30)
52 xce(i) = xce(i)/(tmp(i)+dncut)
108 xce(i) = xce(i)/(rho(i,1)+rho(i,2)+dncut)
|
| H A D | paw_vosko.F | 16 double precision one3rd,one6th,dncut,for3rd local
19 parameter (dncut=1.0d-30)
62 rho=dn(k,1)+dn(k,ispin)+dncut
109 rho=dn(k,1)+dn(k,ispin)+dncut
|
| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/ |
| H A D | vdw-DF.F | 385 real*8 dncut local
386 parameter (dncut=1.0d-30)
396 rho(i) = dn(i,1)+dn(1,ispin)+dncut
427 real*8 onethird,frthrd,elthrd,dncut,check local
431 parameter (dncut=1.0d-12)
466 if (rho(i).ge.dncut) then
|
| /dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/exchange-correlation/vdw-DF/ |
| H A D | vdw-DF.F | 385 real*8 dncut
386 parameter (dncut=1.0d-30)
396 rho(i) = dn(i,1)+dn(1,ispin)+dncut
427 real*8 onethird,frthrd,elthrd,dncut,check
431 parameter (dncut=1.0d-12)
466 if (rho(i).ge.dncut) then
|