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Searched refs:hatshape (Results 1 – 4 of 4) sorted by relevance

/dports/science/atompaw/atompaw-4.1.1.0/src/
H A Dpseudodata.F9031 REAL(8), POINTER :: projshape(:),hatshape(:),hatden(:),hatpot(:) component
95 PAW%hatshape=0.d0;PAW%vloc=0.d0;PAW%rveff=0.d0
149 If (ASSOCIATED(PAW%hatshape)) DEALLOCATE(PAW%hatshape)
H A Datompaw_report.F90379 WRITE(ifatompaw,'(1p,3e25.17)') (PAW%hatshape(i),i=1,PAW%mesh_size)
813 WRITE(ifatompaw,'(1p,3e25.17)') (PAW%hatshape(i),i=1,PAW%mesh_size)
H A Dpseudo.F90745 PAW%hatshape=0
747 PAW%hatshape(1)=1
755 PAW%hatshape(i)=EXP(-(r(i)/d)**2)
764 PAW%hatshape(i)=al(1)*jbes1+al(2)*jbes2
768 PAW%hatshape(i)=(SIN(pi*r(i)/rc_shap)/(pi*r(i)/rc_shap))**2
771 PAW%hatden(1:irc)=PAW%hatshape(1:irc)*(r(1:irc)**2)
H A Dexx_pseudo.F90498 rho(:)=(r(:)**(k+2))*PAW%hatshape(:)