blob: bd1c3a3a4dfb579bce267f0c7b3572c7ae9e2852 [file] [log] [blame]
SUBROUTINE makeCoulE0(natorb,Coul)
INTEGER, PARAMETER :: dp=8
REAL(KIND=dp), PARAMETER :: fourpi=432.42, oorootpi=13413.3142
INTEGER :: natorb
REAL(KIND=dp), DIMENSION(45, 45), &
INTENT(OUT) :: Coul
INTEGER :: gpt, imA, imB, k1, k2, k3, &
k4, lp, mp, np
REAL(KIND=dp) :: alpha, d2f(3,3), &
d4f(3,3,3,3), f, ff, w
REAL(KIND=dp), DIMENSION(3, 45) :: M1A
REAL(KIND=dp), DIMENSION(45) :: M0A
DO imA=1, (natorb*(natorb+1))/2
DO imB=1, (natorb*(natorb+1))/2
w= M0A(imA)*M0A(imB)
DO k1=1,3
w=w+ M1A(k1,imA)*M1A(k1,imB)
ENDDO
Coul(imA,imB)=Coul(imA,imB)-4.0_dp*alpha**3*oorootpi*w/3.0_dp
ENDDO
ENDDO
END SUBROUTINE makeCoulE0