umtx.f90 3.85 KB
 Markus Betzinger committed Apr 26, 2016 1 2 3 4 5 6 7 8 9 10 ``````MODULE m_umtx USE m_juDFT !********************************************************************* !* The calculation of the "U"-contribution to Hartree-Fock matrix. * !********************************************************************* CONTAINS SUBROUTINE umtx(& lmaxb,ntype,n_u,lda_u,f0,f2,f4,f6,& u) `````` Daniel Wortmann committed Jul 11, 2017 11 `````` USE m_constants `````` Markus Betzinger committed Apr 26, 2016 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 `````` USE m_sgaunt IMPLICIT NONE INTEGER, PARAMETER :: lmaxw=3,lmmaxw1=(2*lmaxw+2)**2 INTEGER, INTENT (IN) :: n_u,lmaxb,ntype INTEGER, INTENT (IN) :: lda_u(ntype) REAL, INTENT (IN) :: f0(n_u),f2(n_u),f4(n_u),f6(n_u) REAL, INTENT (OUT) :: u(-lmaxb:lmaxb,-lmaxb:lmaxb,& -lmaxb:lmaxb,-lmaxb:lmaxb,n_u) INTEGER i,j,k,l,m,mk,nfk,n,itype INTEGER m1,m2,m3,m4,lm1,lm2,lm3,lm4,kf,l_l(n_u) REAL uk,uq,avu,avj,cgk1,cgk2,tol REAL fk(lmaxb+1,n_u) REAL, ALLOCATABLE :: c(:,:,:) ! tol = 1.0e-14 ! ! transformation to Hr-units: ! n = 0 DO itype = 1,ntype IF (lda_u(itype).GE.0) THEN n = n + 1 l_l(n) = lda_u(itype) `````` Daniel Wortmann committed Jul 11, 2017 37 38 39 `````` fk(1,n) = f0(n) / hartree_to_ev_const fk(2,n) = f2(n) / hartree_to_ev_const fk(3,n) = f4(n) / hartree_to_ev_const `````` Markus Betzinger committed Apr 26, 2016 40 `````` IF (l_l(n).EQ.3) THEN `````` Daniel Wortmann committed Jul 11, 2017 41 `````` fk(4,n) = f6(n) / hartree_to_ev_const `````` Markus Betzinger committed Apr 26, 2016 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 `````` ELSEIF (l_l(n).GT.3) THEN CALL juDFT_error("LDA+U for p, d or f-states!", calledby="umtx") ENDIF ENDIF ENDDO ! ! evaluate Gaunt parameter ! ALLOCATE( c(0:2*lmaxw+1,lmmaxw1,lmmaxw1) ) DO k = 1,lmmaxw1 DO j = 1,lmmaxw1 DO i = 0,2*lmaxw+1 c(i,j,k) = 0.0 ENDDO ENDDO ENDDO CALL sgaunt(lmaxw,lmmaxw1,lmaxb,& c) ! ! lda_u(n) is here only the 'l' for atom 'n' ! DO n = 1,n_u !!! over d-atoms l = l_l(n) kf = 2*l DO m1 = -l,l lm1 = l*(l+1)+m1+1 DO m2 = -l,l lm2 = l*(l+1)+m2+1 DO m3 = -l,l lm3 = l*(l+1)+m3+1 DO m4 = -l,l lm4 = l*(l+1)+m4+1 uk = 0.0e0 DO k=0,kf,2 uq = 0.e0 DO mk=-k,k IF (mk.NE.m1-m3) CYCLE cgk1 = c(k/2,lm1,lm3) IF (ABS(cgk1).LT.tol) CYCLE IF (mk.NE.m4-m2) CYCLE cgk2 = c(k/2,lm4,lm2) IF (ABS(cgk2).LT.tol) CYCLE uq = uq+cgk1*cgk2 ENDDO ! mk IF (ABS(uq).LT.tol) CYCLE nfk=k/2+1 uk=uk+uq*fk(nfk,n)*4*pi_const/(2*k+1) ENDDO ! k u(m1,m2,m3,m4,n)=uk ENDDO ! m4 etc. ENDDO ENDDO ENDDO avu=0.e0 avj=0.e0 DO i = -l,l DO j = -l,l avu = avu+u(i,j,i,j,n) avj = avj+(u(i,j,i,j,n)-u(i,j,j,i,n)) ENDDO ENDDO avu = avu/(2*l+1)/(2*l+1) avj = avj/(2*l+1)/(2*l) avj = avu-avJ ! WRITE (6,*) 'U-matr:' ! IF (l.eq.2) WRITE (6,111) ((u(i,j,i,j,n),i=-l,l),j=-l,l) ! IF (l.eq.3) WRITE (6,211) ((u(i,j,i,j,n),i=-l,l),j=-l,l) ! WRITE (6,*) 'J-matr:' ! IF (l.eq.2) WRITE (6,111) ((u(i,j,j,i,n),i=-l,l),j=-l,l) ! IF (l.eq.3) WRITE (6,211) ((u(i,j,j,i,n),i=-l,l),j=-l,l) `````` Daniel Wortmann committed Jul 11, 2017 113 114 `````` ! PRINT*,'U-av:',avu*hartree_to_ev_const ! PRINT*,'J-av:',avj*hartree_to_ev_const `````` Markus Betzinger committed Apr 26, 2016 115 116 117 118 119 120 121 122 123 ``````111 FORMAT (5f8.4) 211 FORMAT (7f8.4) 112 FORMAT (10e20.10) !c WRITE (9,112) ((((u(i,j,k,m,n),i=-l,l),j=-l,l),k=-l,l),m=-l,l) ENDDO DEALLOCATE (c) END SUBROUTINE umtx END MODULE m_umtx``````