From 7d728dfcd3f547f0dc576ddb2e81548b57f92a4d Mon Sep 17 00:00:00 2001 From: janssen Date: Fri, 22 Feb 2019 15:35:47 +0100 Subject: [PATCH] Some coding for atomic hamiltonian --- io/r_inpXML.F90 | 11 ++- ldahia/fock_basis.f90 | 8 +-- ldahia/hia_ham.f90 | 155 ++++++++++++++++++++++++++++++++++------ main/fleur.F90 | 2 +- types/types_greensf.f90 | 7 +- 5 files changed, 147 insertions(+), 36 deletions(-) diff --git a/io/r_inpXML.F90 b/io/r_inpXML.F90 index 3c49ad49..610e9984 100644 --- a/io/r_inpXML.F90 +++ b/io/r_inpXML.F90 @@ -720,9 +720,13 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu numberNodes = xmlGetNumberOfNodes(xPathA) IF(numberNodes.EQ.1) input%onsite_nz = evaluateFirstIntOnly(xmlGetAttributeValue(xPathA)) - xPathA = '/fleurInput/calculationSetup/onsiteGF' - input%onsite_tetra = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_tetra')) - input%onsite_sphavg = evaluateFirstBoolOnly(xmlGetAttributeValue(TRIM(ADJUSTL(xPathA))//'/@l_sphavg')) + xPathA = '/fleurInput/calculationSetup/onsiteGF/@l_tetra' + numberNodes = xmlGetNumberOfNodes(xPathA) + IF(numberNodes.EQ.1) input%onsite_tetra = evaluateFirstBoolOnly(xmlGetAttributeValue(xPathA)) + + xPathA = '/fleurInput/calculationSetup/onsiteGF/@l_sphavg' + numberNodes = xmlGetNumberOfNodes(xPathA) + IF(numberNodes.EQ.1) input%onsite_sphavg = evaluateFirstBoolOnly(xmlGetAttributeValue(xPathA)) END IF IF((input%onsite_tetra).AND.(.NOT.input%tria)) THEN @@ -1468,6 +1472,7 @@ input%preconditioning_param = evaluateFirstOnly(xmlGetAttributeValue('/fleurInpu atoms%lda_hia(atoms%n_hia)%l = ldau_l(i) atoms%lda_hia(atoms%n_hia)%u = ldau_u(i) atoms%lda_hia(atoms%n_hia)%j = ldau_j(i) + atoms%lda_u(atoms%n_u)%l_amf = l_amf(i) atoms%lda_hia(atoms%n_hia)%atomType = iType IF(ldau_use(i).EQ.4) THEN IF(input%jspins.EQ.2) THEN diff --git a/ldahia/fock_basis.f90 b/ldahia/fock_basis.f90 index bab11869..911a0efd 100644 --- a/ldahia/fock_basis.f90 +++ b/ldahia/fock_basis.f90 @@ -21,7 +21,7 @@ MODULE m_fock_basis !* HJ (2019) * !*********************************************************************** - SUBROUTINE gen_fock_states(N,N_states,states,N_f) + SUBROUTINE gen_fock_states(N,N_states,states) !finds all possible fock states with N electrons !by generating the states in increasing order of the associated integer @@ -32,15 +32,13 @@ MODULE m_fock_basis INTEGER, INTENT(IN) :: N !number of electrons INTEGER, INTENT(IN) :: N_states !number of one-particle states - INTEGER,ALLOCATABLE, INTENT(OUT) :: states(:)!Array of fock states - INTEGER, INTENT(OUT) :: N_f !number of fock-states + INTEGER, INTENT(INOUT) :: states(:)!Array of fock states LOGICAL next - INTEGER length, i,j,k + INTEGER length, i,j,k, N_f INTEGER count INTEGER state - ALLOCATE(states(binom(N_states,N))) states(:) = 0 IF(N.GT.N_states) CALL juDFT_error("Invalid occupation for DFT+Hubbard 1", & diff --git a/ldahia/hia_ham.f90 b/ldahia/hia_ham.f90 index 0ffed87e..241e932b 100644 --- a/ldahia/hia_ham.f90 +++ b/ldahia/hia_ham.f90 @@ -28,11 +28,12 @@ MODULE m_hia_ham REAL, INTENT(IN) :: el(0:,:,:) !(0:atoms%lmaxd,ntype,jspd) - INTEGER i,i_hia,N,n_occ,i_gf,m,ind_h,N_basis,N_states + INTEGER i,iz,i_hia,N,n_occ,i_gf,ind_h,N_basis(3),N_states + INTEGER m,mp,s,sp,neig(3) INTEGER itype,ispin,j,k,l,jspin,urec,i_u INTEGER noded,nodeu,ios,lty(atoms%n_u) - INTEGER max_states, neig - REAL wronk, n_f, mu + INTEGER max_states + REAL wronk, n_f, mu, tol, tmp, beta LOGICAL n_exist CHARACTER*8 l_type*2,l_form*9 @@ -41,10 +42,13 @@ MODULE m_hia_ham REAL, ALLOCATABLE :: u(:,:,:,:,:) COMPLEX, ALLOCATABLE :: n_mmp(:,:,:,:) - INTEGER, ALLOCATABLE :: basis(:) - COMPLEX, ALLOCATABLE :: ev(:,:) - COMPLEX, ALLOCATABLE :: eig(:) + INTEGER, ALLOCATABLE :: basis(:,:) + REAL, ALLOCATABLE :: ev(:,:,:) + REAL, ALLOCATABLE :: eig(:,:) + COMPLEX, ALLOCATABLE :: g_at(:,:,:,:,:) TYPE(t_mat) :: h_mat + tol = 1e-14 + beta = 0.0 IF(ANY(gOnsite%gmmpMat(:,:,:,:,:,:).NE.CMPLX(0.0,0.0)).AND.atoms%n_hia.GT.0) THEN @@ -73,6 +77,7 @@ MODULE m_hia_ham !Calculate the number of electrons in the correlated orbitals ! CALL gOnsite%calc_mmpmat(atoms,sym,input%jspins,n_mmp) + ALLOCATE(g_at(gOnsite%nz,-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,2,2)) DO i_hia = 1, atoms%n_hia l = atoms%lda_hia(i_hia)%l @@ -93,17 +98,25 @@ MODULE m_hia_ham ! n_occ = ANINT(n_f) + N_states = 2*(2*l+1) !number of one-particle states in the orbital + DO N = n_occ-1, n_occ+1 + N_basis(N-n_occ+2) = binom(N_states,N) + ENDDO + max_states = MAXVAL(N_basis(:)) + + ALLOCATE(basis(3,max_states)) + ALLOCATE(eig(3,max_states)) + ALLOCATE(ev(3,max_states,max_states)) + DO N = n_occ-1, n_occ+1 !TEMPORARY: mu = 0.0 ! !Find all 2*(2*l+1) bit numbers with N bits being 1 ! - N_states = 2*(2*l+1) !number of one-particle states in the orbital - CALL gen_fock_states(N,N_states,basis,N_basis) - - CALL h_mat%init(.true.,N_basis,N_basis) - CALL hia_ham(l,N,u(:,:,:,:,i_hia),mu,basis(:),h_mat) + CALL gen_fock_states(N,N_states,basis(N-n_occ+2,:)) + CALL h_mat%init(.true.,N_basis(N-n_occ+2),N_basis(N-n_occ+2)) + CALL hia_ham(l,N,u(:,:,:,:,i_hia),mu,basis(N-n_occ+2,:),N_basis(N-n_occ+2),h_mat) ! !Diagonalize the matrix ! @@ -117,12 +130,44 @@ MODULE m_hia_ham ! !Calculate the interacting Green's function ! - - - - - - + IF(.false.) THEN + g_at = 0.0 + DO m = -l,l + DO s = 0, 1 + DO mp = -l,l + DO sp = 0,1 + + DO i = 1, neig(2) + !calculate the matrix elements + !|n> stands for a eigenstate with n electrons + DO j = 1, neig(1) + CALL excitation(m,s,mp,sp,l,ev(2,i,:),ev(1,j,:),basis(2,:),basis(1,:),N_basis(2),N_basis(1),tmp) + IF(ABS(tmp).LT.tol) CYCLE + DO iz = 1, gOnsite%nz + ! + !MISSING: factor 1/Z + ! + g_at(iz,m,mp,s,sp) = g_at(iz,m,mp,s,sp) + tmp * 1/(gOnsite%e(iz)+eig(1,j)-eig(2,i)) * (EXP(-beta*eig(1,j))+EXP(-beta*eig(2,i))) + ENDDO + ENDDO + !calculate the matrix elements + DO j = 1, neig(3) + CALL excitation(m,s,mp,sp,l,ev(3,j,:),ev(2,i,:),basis(3,:),basis(2,:),N_basis(3),N_basis(2),tmp) + IF(ABS(tmp).LT.tol) CYCLE + DO iz = 1, gOnsite%nz + ! + !MISSING: factor 1/Z + ! + g_at(iz,m,mp,s,sp) = g_at(iz,m,mp,s,sp) + tmp * 1/(gOnsite%e(iz)+eig(2,i)-eig(3,j)) * (EXP(-beta*eig(3,j))+EXP(-beta*eig(2,i))) + ENDDO + ENDDO + ENDDO + + ENDDO + ENDDO + ENDDO + ENDDO + ENDIF ! !Invert to obtain the self-energy ! @@ -205,7 +250,7 @@ MODULE m_hia_ham END SUBROUTINE - SUBROUTINE hia_ham(l,N,U,mu,basis,h_mat) + SUBROUTINE hia_ham(l,N,U,mu,basis,N_basis,h_mat) USE m_types USE m_constants @@ -217,13 +262,14 @@ MODULE m_hia_ham INTEGER, INTENT(IN) :: N !number of electrons for which to set up the hamiltonian REAL, INTENT(IN) :: mu !chemical potential REAL, INTENT(IN) :: U(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const,& - -lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const) !Full U-tensor for the site + -lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const) !Full U-tensor for the site !REAL, INTENT(IN) :: H(-lmaxU_const:lmaxU_const,-lmaxU_const:lmaxU_const)!Hamiltonian from DFT for the correlated orbitals (??) - INTEGER, INTENT(INOUT) :: basis(:) + INTEGER, INTENT(IN) :: basis(:) + INTEGER, INTENT(IN) :: N_basis TYPE(t_mat), INTENT(INOUT) :: h_mat - INTEGER N_states, N_op, N_basis + INTEGER N_states, N_op INTEGER dist INTEGER i,j,i_op INTEGER, ALLOCATABLE :: op(:,:) @@ -296,12 +342,75 @@ MODULE m_hia_ham END SUBROUTINE hia_ham - SUBROUTINE g_at_matrixelem(m,spin,l,nu,nuprime,b,bprime,N,Nprime) + SUBROUTINE excitation(m1,spin1,m2,spin2,l,nu,nuprime,b,bprime,N,Nprime,result) + + USE m_fock_basis !This subroutine calculates the matrix elements needed for the interacting green's function !of the atomic hamilatonian in the lehmann representation + !calculates: + ! * + + !Scalar Arguments: + !----------------------- + INTEGER, INTENT(IN) :: m1,spin1 + INTEGER, INTENT(IN) :: m2,spin2 + INTEGER, INTENT(IN) :: l + INTEGER, INTENT(IN) :: N,Nprime + REAL, INTENT(OUT) :: result + + !Array Arguments: + !----------------------- + REAL, INTENT(IN) :: nu(:), nuprime(:) !eigenvectors + INTEGER, INTENT(IN) :: b(:),bprime(:) !basis states + + REAL, ALLOCATABLE :: tmp(:) + REAL tol + + tol = 1e-14 + result = 0.0 + !: + CALL c_mu(.true.,m2,spin2,l,2*(2*l+1),Nprime,N,nuprime(:),bprime(:),tmp,b(:)) + result = result + dot_product(nu,tmp) + DEALLOCATE(tmp) + IF(ABS(result).GT.tol) THEN + !: + CALL c_mu(.false.,m1,spin1,l,2*(2*l+1),N,Nprime,nu(:),b(:),tmp,bprime(:)) + result = result + dot_product(nuprime,tmp) + DEALLOCATE(tmp) + END IF + + END SUBROUTINE excitation + ! + !MATHEMATICAL FUNCTIONS: + ! + INTEGER FUNCTION binom(n,k) + IMPLICIT NONE - END SUBROUTINE + INTEGER, INTENT(IN) :: n + INTEGER, INTENT(IN) :: k + + binom = fac(n)/(fac(k)*fac(n-k)) + + END FUNCTION binom + + + ELEMENTAL REAL FUNCTION fac(n) + + IMPLICIT NONE + + INTEGER, INTENT (IN) :: n + INTEGER :: i + + fac = 0 + IF (n.LT.0) RETURN + fac = 1 + IF (n.EQ.0) RETURN + DO i = 2,n + fac = fac * i + ENDDO + + END FUNCTION fac END MODULE m_hia_ham \ No newline at end of file diff --git a/main/fleur.F90 b/main/fleur.F90 index d0fe8fc5..922162f1 100644 --- a/main/fleur.F90 +++ b/main/fleur.F90 @@ -163,7 +163,7 @@ CONTAINS CALL vTemp%init(stars,atoms,sphhar,vacuum,noco,input%jspins,POTDEN_TYPE_POTTOT) ! Initialize potentials (end) - CALL gOnsite%init(input,atoms,kpts,dimension,noco,.true.) + CALL gOnsite%init(input,atoms,kpts,noco,.true.) ! Open/allocate eigenvector storage (start) l_real=sym%invs.AND..NOT.noco%l_noco diff --git a/types/types_greensf.f90 b/types/types_greensf.f90 index 0a2d97eb..79bd7831 100644 --- a/types/types_greensf.f90 +++ b/types/types_greensf.f90 @@ -70,7 +70,7 @@ MODULE m_types_greensf CONTAINS - SUBROUTINE greensf_init(thisGREENSF,input,atoms,kpts,dimension,noco,l_onsite,nz_in,e_in,de_in) + SUBROUTINE greensf_init(thisGREENSF,input,atoms,kpts,noco,l_onsite,nz_in,e_in,de_in) USE m_types_setup USE m_types_kpts @@ -79,9 +79,8 @@ MODULE m_types_greensf CLASS(t_greensf), INTENT(INOUT) :: thisGREENSF TYPE(t_atoms), INTENT(IN) :: atoms TYPE(t_input), INTENT(IN) :: input - TYPE(t_kpts), INTENT(IN) :: kpts - TYPE(t_dimension), INTENT(IN) :: dimension - TYPE(t_noco), INTENT(IN) :: noco + TYPE(t_kpts), OPTIONAL, INTENT(IN) :: kpts + TYPE(t_noco), OPTIONAL, INTENT(IN) :: noco LOGICAL, INTENT(IN) :: l_onsite !this switch determines wether we want to use this type to calculate the on-site green's function !Pass a already calculated energy contour to the type INTEGER, OPTIONAL, INTENT(IN) :: nz_in -- GitLab