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Refactoring dft+u/lowdin (#5046)

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Juerg Hutter 2026-04-07 17:34:25 +02:00 • committed by GitHub
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commit 7a2a232568
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1 changed files with 13 additions and 39 deletions
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52
src/dft_plus_u.F
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@ -59,6 +59,7 @@ MODULE dft_plus_u
USE input_section_types, ONLY: section_vals_type
USE kinds, ONLY: default_string_length,&
dp
USE kpoint_methods, ONLY: lowdin_kp_trans
USE kpoint_types, ONLY: kpoint_type
USE mathlib, ONLY: jacobi
USE message_passing, ONLY: mp_para_env_type
@ -230,7 +231,7 @@ CONTAINS
trq, trq2, u_minus_j, &
u_minus_j_target, u_ramping
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:) :: eigval, q_eigval
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: q_eigvec, q_matrix, q_work, slam
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: orbq, q_eigvec, q_matrix, q_work, slam
REAL(KIND=dp), CONTIGUOUS, DIMENSION(:, :), &
POINTER :: local_data
REAL(KIND=dp), DIMENSION(:, :), POINTER :: q_block, v_block
@ -256,30 +257,7 @@ CONTAINS
debug = .FALSE. ! Set to .TRUE. to print debug information
NULLIFY (atom_list)
NULLIFY (atomic_kind_set)
NULLIFY (qs_kind_set)
NULLIFY (dft_control)
NULLIFY (energy)
NULLIFY (first_sgf)
NULLIFY (fm_s_half)
NULLIFY (matrix_p)
NULLIFY (matrix_s)
NULLIFY (l)
NULLIFY (last_sgf)
NULLIFY (nshell)
NULLIFY (orb_basis_set)
NULLIFY (orbitals)
NULLIFY (particle_set)
NULLIFY (q_block)
NULLIFY (rho)
NULLIFY (scf_env)
NULLIFY (sm_h)
NULLIFY (sm_p)
NULLIFY (sm_s)
NULLIFY (sm_w)
NULLIFY (v_block)
NULLIFY (para_env)
NULLIFY (sm_h, sm_p, sm_s, sm_w)
smear = .FALSE.
max_scf = -1
@ -298,13 +276,6 @@ CONTAINS
scf_env=scf_env, &
para_env=para_env)
CPASSERT(ASSOCIATED(atomic_kind_set))
CPASSERT(ASSOCIATED(dft_control))
CPASSERT(ASSOCIATED(energy))
CPASSERT(ASSOCIATED(matrix_s))
CPASSERT(ASSOCIATED(particle_set))
CPASSERT(ASSOCIATED(rho))
CALL qs_rho_get(rho, rho_ao_kp=matrix_p) ! Density matrices in sparse format
energy%dft_plus_u = 0.0_dp
@ -328,7 +299,6 @@ CONTAINS
ALLOCATE (first_sgf_atom(natom))
first_sgf_atom(:) = 0
CALL get_particle_set(particle_set, qs_kind_set, &
first_sgf=first_sgf_atom)
@ -357,6 +327,9 @@ CONTAINS
! See sTDA forces (get_lowdin_mo_coefficients in qs_tddfpt2_stda_utils
! A. Hehn et al JCTC 2022, 18, 4186
IF (PRESENT(matrix_w)) THEN
IF (do_kpoints) THEN
CPABORT("Lowdin forces with k-points NYA in DFT+U")
END IF
CALL cp_fm_create(matrix=fm_sev, matrix_struct=fmstruct)
CALL cp_fm_create(matrix=slambda, matrix_struct=fmstruct)
ALLOCATE (eigval(nsgf), slam(nsgf, 1))
@ -389,10 +362,12 @@ CONTAINS
END IF
! Calculate S^(1/2)*P*S^(1/2)
!deb IF (do_kpoints) THEN
! ! stored in kp%pmat
! CALL lowdin_kp_trans(kpoints, orbmat)
!deb END IF
IF (do_kpoints) THEN
CPABORT("Lowdin option with k-points NYA in DFT+U")
ALLOCATE (orbq(nsgf, nspin))
CALL lowdin_kp_trans(kpoints, orbq)
DEALLOCATE (orbq)
END IF
! Create local block diagonal matrices
sm_s => matrix_s(1, 1)%matrix
@ -405,11 +380,10 @@ CONTAINS
CALL dbcsr_set(sm_q, 0.0_dp)
CALL dbcsr_set(sm_v, 0.0_dp)
! Calculate S^(1/2)*P*S^(1/2) as a full matrix (Lowdin)
IF (do_kpoints) THEN
! assemble results in sm_q from kp%pmat
CPABORT("Lowdin option with k-points NYA in DFT+U")
ELSE
! Calculate S^(1/2)*P*S^(1/2) as a full matrix (Lowdin)
sm_p => matrix_p(ispin, 1)%matrix
CALL cp_dbcsr_sm_fm_multiply(sm_p, fm_s_half, fm_work1, nsgf)
CALL parallel_gemm(transa="N", &