Home
last modified time | relevance | path

Searched refs:lattice_wcut (Results 1 – 25 of 74) sorted by relevance

123

/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cgsd/
H A Dpspw_energy.F44 real*8 lattice_wcut,lattice_ecut
45 external lattice_wcut,lattice_ecut
62 wcut0 = lattice_wcut()
H A Dcgsdv5.F69 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
77 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
504 write(luout,1251) lattice_wcut(),ngrid(1),ngrid(2),ngrid(3),
508 > control_smooth_cutoff_values(1)*lattice_wcut(),
552 write(luout,1251) lattice_wcut(),
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cgsd/
H A Dpspw_energy.F44 real*8 lattice_wcut,lattice_ecut
45 external lattice_wcut,lattice_ecut
62 wcut0 = lattice_wcut()
H A Dcgsdv5.F69 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
77 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
490 write(luout,1251) lattice_wcut(),ngrid(1),ngrid(2),ngrid(3),
494 > control_smooth_cutoff_values(1)*lattice_wcut(),
538 write(luout,1251) lattice_wcut(),
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/
H A Dband_energy.F36 real*8 lattice_wcut,lattice_ecut
37 external lattice_wcut,lattice_ecut
66 wcut0 = lattice_wcut()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/makepsi/
H A Dpspw_translate.F54 real*8 lattice_ecut,lattice_wcut,lattice_omega
61 external lattice_ecut,lattice_wcut,lattice_omega
204 write(luout,1251) lattice_wcut(),ngrid(1),ngrid(2),ngrid(3),
H A Dpspw_wannier_old.F42 real*8 lattice_ecut,lattice_wcut,lattice_omega
49 external lattice_ecut,lattice_wcut,lattice_omega
236 write(6,1251) lattice_wcut(),ngrid(1),ngrid(2),ngrid(3),
H A Dpspw_wannier2.F70 real*8 lattice_ecut,lattice_wcut,lattice_omega
78 external lattice_ecut,lattice_wcut,lattice_omega
210 write(luout,1251) lattice_wcut(),ngrid(1),ngrid(2),ngrid(3),
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/makepsi/
H A Dpspw_translate.F54 real*8 lattice_ecut,lattice_wcut,lattice_omega
61 external lattice_ecut,lattice_wcut,lattice_omega
204 write(luout,1251) lattice_wcut(),ngrid(1),ngrid(2),ngrid(3),
H A Dpspw_wannier_old.F42 real*8 lattice_ecut,lattice_wcut,lattice_omega
49 external lattice_ecut,lattice_wcut,lattice_omega
236 write(6,1251) lattice_wcut(),ngrid(1),ngrid(2),ngrid(3),
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/minimizer/
H A Dband_minimizer.F65 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
68 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
472 write(luout,1251) i,lattice_wcut(),ngrid(1),ngrid(2),ngrid(3),
477 if (mprint) write(luout,1252) lattice_wcut()
483 > control_smooth_cutoff_values(1)*lattice_wcut(),
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lcao/
H A Dlcaov1.F56 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut local
58 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
H A Dlcao_wvfnc_bak.F52 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut local
63 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
209 write(6,1251) lattice_wcut(),ngrid(1),ngrid(2),ngrid(3),
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lcao/
H A Dlcaov1.F56 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
58 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
H A Dlcao_wvfnc_bak.F52 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
63 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
209 write(6,1251) lattice_wcut(),ngrid(1),ngrid(2),ngrid(3),
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/band/minimizer/
H A Dband_minimizer.F65 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
68 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
506 write(luout,1251) i,lattice_wcut(),ngrid(1),ngrid(2),ngrid(3),
511 if (mprint) write(luout,1252) lattice_wcut()
517 > control_smooth_cutoff_values(1)*lattice_wcut(),
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/lib/ke/
H A Dke.F34 real*8 lattice_wcut,control_smooth_cutoff_values,util_erf local
35 external lattice_wcut,control_smooth_cutoff_values,util_erf
83 E0 = lattice_wcut()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/pspw/cpsd/
H A Dmmsdv1.F82 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut local
89 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
300 write(6,1251) lattice_wcut(),ngrid(1),ngrid(2),ngrid(3),
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/cpsd/
H A Dmmsdv1.F82 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
89 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
300 write(6,1251) lattice_wcut(),ngrid(1),ngrid(2),ngrid(3),
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/pspw/lib/ke/
H A Dke.F34 real*8 lattice_wcut,control_smooth_cutoff_values,util_erf
35 external lattice_wcut,control_smooth_cutoff_values,util_erf
83 E0 = lattice_wcut()
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/paw/cgsd/
H A Dpaw_minimizer.F69 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut local
75 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
434 write(6,1251) lattice_wcut(),ngrid(1),ngrid(2),ngrid(3),
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/paw/cgsd/
H A Dpaw_minimizer.F69 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
75 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
434 write(6,1251) lattice_wcut(),ngrid(1),ngrid(2),ngrid(3),
/dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/nwpw/ofpw/minimizer/
H A Dofpw_minimizer.F72 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut local
80 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
427 write(luout,1251) lattice_wcut(),ngrid(1),ngrid(2),ngrid(3),
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/band/lib/ke/
H A Dcke.F27 real*8 brillioun_k,lattice_wcut,util_erf
28 external brillioun_k,lattice_wcut,util_erf
73 E0 = lattice_wcut()
/dports/science/nwchem-data/nwchem-7.0.2-release/src/nwpw/ofpw/minimizer/
H A Dofpw_minimizer.F72 real*8 lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
80 external lattice_omega,lattice_unita,lattice_ecut,lattice_wcut
427 write(luout,1251) lattice_wcut(),ngrid(1),ngrid(2),ngrid(3),

123