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correction ns_ddot

This commit is contained in:
fabrizio22 2019-01-21 16:09:50 +01:00
parent bcbd660c53
commit f9c83b00b9
1 changed files with 10 additions and 20 deletions
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30
PW/src/scf_mod.f90
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@ -608,30 +608,20 @@ FUNCTION ns_ddot( rho1, rho2 )
IF ( Hubbard_U(nt) /= 0.D0 .OR. Hubbard_alpha(nt) /= 0.D0 ) THEN
m1 = 2 * Hubbard_l(nt) + 1
m2 = 2 * Hubbard_l(nt) + 1
!
IF ( nspin == 1 ) THEN
!
ns_ddot = ns_ddot + Hubbard_U(nt) * &
SUM( rho1%ns(:m1,:m2,:nspin,na)*rho2%ns(:m1,:m2,:nspin,na) )
!
ELSEIF ( nspin == 2 ) THEN
!
ns_ddot= ns_ddot + 0.125D0 * Hubbard_U(nt) * SUM( &
( rho1%ns(:m1,:m2,1,na)+rho1%ns(:m1,:m2,2,na) )* &
( rho2%ns(:m1,:m2,1,na)+rho2%ns(:m1,:m2,2,na) ) + &
( rho1%ns(:m1,:m2,1,na)-rho1%ns(:m1,:m2,2,na) )* &
( rho2%ns(:m1,:m2,1,na)-rho2%ns(:m1,:m2,2,na) ) )
!
ELSEIF ( nspin == 4 ) THEN
!
ns_ddot = ns_ddot + 0.5D0 * Hubbard_U(nt) * &
if (nspin.eq.4) then
ns_ddot = ns_ddot + 0.5D0 * Hubbard_U(nt) * &
SUM( CONJG(rho1%ns_nc(:m1,:m2,:nspin,na))*rho2%ns_nc(:m1,:m2,:nspin,na) )
!
ENDIF
!
else
ns_ddot = ns_ddot + 0.5D0 * Hubbard_U(nt) * &
SUM( rho1%ns(:m1,:m2,:nspin,na)*rho2%ns(:m1,:m2,:nspin,na) )
endif
END IF
END DO
!
IF ( nspin == 1 ) ns_ddot = 2.D0*ns_ddot
!
RETURN
!
END FUNCTION ns_ddot