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Harris and EHT methods: enable LS solver (#3780)

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Juerg Hutter 2024-11-15 14:32:17 +01:00 • committed by GitHub
parent f0c9f40c45
commit d41ea5a552
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14 changed files with 580 additions and 206 deletions
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1
src/CMakeLists.txt
View file

@ -649,6 +649,7 @@ list(
qs_neighbor_list_types.F
qs_nl_hash_table_types.F
qs_nonscf.F
qs_nonscf_utils.F
qs_o3c_methods.F
qs_o3c_types.F
qs_oce_methods.F

115
src/dm_ls_scf.F
View file

@ -37,13 +37,9 @@ MODULE dm_ls_scf
density_matrix_tc2,&
density_matrix_trs4,&
ls_scf_init_matrix_S
USE dm_ls_scf_qs, ONLY: ls_scf_dm_to_ks,&
ls_scf_init_qs,&
ls_scf_qs_atomic_guess,&
matrix_ls_create,&
matrix_ls_to_qs,&
matrix_qs_to_ls,&
rho_mixing_ls_init
USE dm_ls_scf_qs, ONLY: &
ls_nonscf_energy, ls_nonscf_ks, ls_scf_dm_to_ks, ls_scf_init_qs, ls_scf_qs_atomic_guess, &
matrix_ls_create, matrix_ls_to_qs, matrix_qs_to_ls, rho_mixing_ls_init
USE dm_ls_scf_types, ONLY: ls_scf_env_type
USE ec_env_types, ONLY: energy_correction_type
USE input_constants, ONLY: ls_cluster_atomic,&
@ -78,6 +74,7 @@ MODULE dm_ls_scf
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_ks_types, ONLY: qs_ks_env_type
USE qs_nonscf_utils, ONLY: qs_nonscf_print_summary
USE qs_scf_post_gpw, ONLY: qs_scf_post_moments,&
write_mo_free_results
USE qs_scf_post_tb, ONLY: scf_post_calculation_tb
@ -100,33 +97,43 @@ CONTAINS
!> \brief perform an linear scaling scf procedure: entry point
!>
!> \param qs_env ...
!> \param nonscf ...
!> \par History
!> 2010.10 created [Joost VandeVondele]
!> \author Joost VandeVondele
! **************************************************************************************************
SUBROUTINE ls_scf(qs_env)
SUBROUTINE ls_scf(qs_env, nonscf)
TYPE(qs_environment_type), POINTER :: qs_env
LOGICAL, INTENT(IN), OPTIONAL :: nonscf
CHARACTER(len=*), PARAMETER :: routineN = 'ls_scf'
INTEGER :: handle
LOGICAL :: pao_is_done
LOGICAL :: do_scf, pao_is_done
TYPE(ls_scf_env_type), POINTER :: ls_scf_env
CALL timeset(routineN, handle)
do_scf = .TRUE.
IF (PRESENT(nonscf)) do_scf = .NOT. nonscf
CALL get_qs_env(qs_env, ls_scf_env=ls_scf_env)
CALL pao_optimization_start(qs_env, ls_scf_env)
pao_is_done = .FALSE.
DO WHILE (.NOT. pao_is_done)
CALL ls_scf_init_scf(qs_env, ls_scf_env)
CALL pao_update(qs_env, ls_scf_env, pao_is_done)
CALL ls_scf_main(qs_env, ls_scf_env)
CALL pao_post_scf(qs_env, ls_scf_env, pao_is_done)
IF (do_scf) THEN
CALL pao_optimization_start(qs_env, ls_scf_env)
pao_is_done = .FALSE.
DO WHILE (.NOT. pao_is_done)
CALL ls_scf_init_scf(qs_env, ls_scf_env, .FALSE.)
CALL pao_update(qs_env, ls_scf_env, pao_is_done)
CALL ls_scf_main(qs_env, ls_scf_env, .FALSE.)
CALL pao_post_scf(qs_env, ls_scf_env, pao_is_done)
CALL ls_scf_post(qs_env, ls_scf_env)
END DO
CALL pao_optimization_end(ls_scf_env)
ELSE
CALL ls_scf_init_scf(qs_env, ls_scf_env, .TRUE.)
CALL ls_scf_main(qs_env, ls_scf_env, .TRUE.)
CALL ls_scf_post(qs_env, ls_scf_env)
END DO
CALL pao_optimization_end(ls_scf_env)
END IF
CALL timestop(handle)
@ -136,13 +143,15 @@ CONTAINS
!> \brief initialization needed for scf
!> \param qs_env ...
!> \param ls_scf_env ...
!> \param nonscf ...
!> \par History
!> 2010.10 created [Joost VandeVondele]
!> \author Joost VandeVondele
! **************************************************************************************************
SUBROUTINE ls_scf_init_scf(qs_env, ls_scf_env)
SUBROUTINE ls_scf_init_scf(qs_env, ls_scf_env, nonscf)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(ls_scf_env_type) :: ls_scf_env
LOGICAL, INTENT(IN) :: nonscf
CHARACTER(len=*), PARAMETER :: routineN = 'ls_scf_init_scf'
@ -210,7 +219,7 @@ CONTAINS
CALL ls_scf_init_matrix_s(matrix_s(1)%matrix, ls_scf_env)
! get the initial guess for the SCF
CALL ls_scf_initial_guess(qs_env, ls_scf_env)
CALL ls_scf_initial_guess(qs_env, ls_scf_env, nonscf)
IF (ls_scf_env%do_rho_mixing) THEN
CALL rho_mixing_ls_init(qs_env, ls_scf_env)
@ -232,13 +241,15 @@ CONTAINS
!> \brief deal with the scf initial guess
!> \param qs_env ...
!> \param ls_scf_env ...
!> \param nonscf ...
!> \par History
!> 2012.11 created [Joost VandeVondele]
!> \author Joost VandeVondele
! **************************************************************************************************
SUBROUTINE ls_scf_initial_guess(qs_env, ls_scf_env)
SUBROUTINE ls_scf_initial_guess(qs_env, ls_scf_env, nonscf)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(ls_scf_env_type) :: ls_scf_env
LOGICAL, INTENT(IN) :: nonscf
CHARACTER(len=*), PARAMETER :: routineN = 'ls_scf_initial_guess'
INTEGER, PARAMETER :: aspc_guess = 2, atomic_guess = 1, &
@ -279,7 +290,8 @@ CONTAINS
! how to get the initial guess
SELECT CASE (initial_guess_type)
CASE (atomic_guess)
CALL ls_scf_qs_atomic_guess(qs_env, ls_scf_env%energy_init)
CALL ls_scf_qs_atomic_guess(qs_env, ls_scf_env, ls_scf_env%energy_init, nonscf)
IF (unit_nr > 0) WRITE (unit_nr, '()')
CASE (restart_guess)
project_name = logger%iter_info%project_name
DO ispin = 1, SIZE(ls_scf_env%matrix_p)
@ -293,7 +305,11 @@ CONTAINS
END DO
! directly go to computing the corresponding energy and ks matrix
CALL ls_scf_dm_to_ks(qs_env, ls_scf_env, ls_scf_env%energy_init, iscf=0)
IF (nonscf) THEN
CALL ls_nonscf_ks(qs_env, ls_scf_env, ls_scf_env%energy_init)
ELSE
CALL ls_scf_dm_to_ks(qs_env, ls_scf_env, ls_scf_env%energy_init, iscf=0)
END IF
CASE (aspc_guess)
CALL cite_reference(Kolafa2004)
CALL cite_reference(Kuhne2007)
@ -346,7 +362,11 @@ CONTAINS
END IF
! compute corresponding energy and ks matrix
CALL ls_scf_dm_to_ks(qs_env, ls_scf_env, ls_scf_env%energy_init, iscf=0)
IF (nonscf) THEN
CALL ls_nonscf_ks(qs_env, ls_scf_env, ls_scf_env%energy_init)
ELSE
CALL ls_scf_dm_to_ks(qs_env, ls_scf_env, ls_scf_env%energy_init, iscf=0)
END IF
END SELECT
IF (unit_nr > 0) THEN
@ -440,13 +460,15 @@ CONTAINS
!> \brief Main SCF routine. Can we keep it clean ?
!> \param qs_env ...
!> \param ls_scf_env ...
!> \param nonscf ...
!> \par History
!> 2010.10 created [Joost VandeVondele]
!> \author Joost VandeVondele
! **************************************************************************************************
SUBROUTINE ls_scf_main(qs_env, ls_scf_env)
SUBROUTINE ls_scf_main(qs_env, ls_scf_env, nonscf)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(ls_scf_env_type) :: ls_scf_env
LOGICAL, INTENT(IN), OPTIONAL :: nonscf
CHARACTER(len=*), PARAMETER :: routineN = 'ls_scf_main'
@ -456,7 +478,7 @@ CONTAINS
LOGICAL :: check_convergence, diis_step, do_transport, extra_scf, maxscf_reached, &
scf_converged, should_stop, transm_maxscf_reached, transm_scf_converged
REAL(KIND=dp) :: energy_diff, energy_new, energy_old, &
eps_diis, t1, t2
eps_diis, t1, t2, tdiag
TYPE(cp_logger_type), POINTER :: logger
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s
TYPE(dbcsr_type), ALLOCATABLE, DIMENSION(:) :: matrix_ks_deviation, matrix_mixing_old
@ -560,7 +582,9 @@ CONTAINS
ELSE
! turn the KS matrix in a density matrix
DO ispin = 1, nspin
IF (ls_scf_env%do_rho_mixing) THEN
IF (nonscf) THEN
CALL dbcsr_copy(matrix_mixing_old(ispin), ls_scf_env%matrix_ks(ispin))
ELSEIF (ls_scf_env%do_rho_mixing) THEN
CALL dbcsr_copy(matrix_mixing_old(ispin), ls_scf_env%matrix_ks(ispin))
ELSE
IF (iscf == 1) THEN
@ -652,14 +676,16 @@ CONTAINS
CALL density_matrix_tc2(ls_scf_env%matrix_p(ispin), matrix_mixing_old(ispin), ls_scf_env%matrix_s_sqrt_inv, &
nelectron_spin_real, ls_scf_env%eps_filter, ls_scf_env%homo_spin(ispin), &
ls_scf_env%lumo_spin(ispin), non_monotonic=ls_scf_env%non_monotonic, &
eps_lanczos=ls_scf_env%eps_lanczos, max_iter_lanczos=ls_scf_env%max_iter_lanczos)
eps_lanczos=ls_scf_env%eps_lanczos, max_iter_lanczos=ls_scf_env%max_iter_lanczos, &
iounit=-1)
CASE (ls_scf_trs4)
CALL density_matrix_trs4(ls_scf_env%matrix_p(ispin), matrix_mixing_old(ispin), ls_scf_env%matrix_s_sqrt_inv, &
nelectron_spin_real, ls_scf_env%eps_filter, ls_scf_env%homo_spin(ispin), &
ls_scf_env%lumo_spin(ispin), ls_scf_env%mu_spin(ispin), &
dynamic_threshold=ls_scf_env%dynamic_threshold, &
matrix_ks_deviation=matrix_ks_deviation(ispin), &
eps_lanczos=ls_scf_env%eps_lanczos, max_iter_lanczos=ls_scf_env%max_iter_lanczos)
eps_lanczos=ls_scf_env%eps_lanczos, max_iter_lanczos=ls_scf_env%max_iter_lanczos, &
iounit=-1)
CASE (ls_scf_pexsi)
IF (ls_scf_env%has_s_preconditioner) &
CPABORT("S preconditioning not implemented in combination with the PEXSI library. ")
@ -684,22 +710,31 @@ CONTAINS
END IF
! compute the corresponding new energy KS matrix and new energy
CALL ls_scf_dm_to_ks(qs_env, ls_scf_env, energy_new, iscf)
IF (nonscf) THEN
CALL ls_nonscf_energy(qs_env, ls_scf_env)
ELSE
CALL ls_scf_dm_to_ks(qs_env, ls_scf_env, energy_new, iscf)
END IF
IF (ls_scf_env%do_pexsi) THEN
CALL pexsi_to_qs(ls_scf_env, qs_env, kTS=ls_scf_env%pexsi%kTS)
END IF
! report current SCF loop
energy_diff = energy_new - energy_old
energy_old = energy_new
t2 = m_walltime()
IF (unit_nr > 0) THEN
WRITE (unit_nr, *)
WRITE (unit_nr, '(T2,A,I6,F20.9,F20.9,F12.6)') "SCF", iscf, energy_new, energy_diff, t2 - t1
WRITE (unit_nr, *)
CALL m_flush(unit_nr)
IF (nonscf) THEN
tdiag = t2 - t1
CALL qs_nonscf_print_summary(qs_env, tdiag, ls_scf_env%nelectron_total, unit_nr)
EXIT
ELSE
! report current SCF loop
energy_diff = energy_new - energy_old
energy_old = energy_new
IF (unit_nr > 0) THEN
WRITE (unit_nr, *)
WRITE (unit_nr, '(T2,A,I6,F20.9,F20.9,F12.6)') "SCF", iscf, energy_new, energy_diff, t2 - t1
WRITE (unit_nr, *)
CALL m_flush(unit_nr)
END IF
END IF
IF (do_transport) THEN

51
src/dm_ls_scf_methods.F
View file

@ -137,7 +137,8 @@ CONTAINS
CALL matrix_sqrt_Newton_Schulz(ls_scf_env%matrix_s_sqrt, ls_scf_env%matrix_s_sqrt_inv, &
ls_scf_env%matrix_s, ls_scf_env%eps_filter, &
ls_scf_env%s_sqrt_order, &
ls_scf_env%eps_lanczos, ls_scf_env%max_iter_lanczos)
ls_scf_env%eps_lanczos, ls_scf_env%max_iter_lanczos, &
iounit=-1)
CASE DEFAULT
CPABORT("Unknown sqrt method.")
END SELECT
@ -211,7 +212,8 @@ CONTAINS
!> \author Joost VandeVondele
! **************************************************************************************************
SUBROUTINE compute_matrix_preconditioner(matrix_s, preconditioner_type, ls_mstruct, &
matrix_bs_sqrt, matrix_bs_sqrt_inv, threshold, order, eps_lanczos, max_iter_lanczos)
matrix_bs_sqrt, matrix_bs_sqrt_inv, threshold, order, &
eps_lanczos, max_iter_lanczos)
TYPE(dbcsr_type), INTENT(INOUT) :: matrix_s
INTEGER :: preconditioner_type
@ -291,7 +293,8 @@ CONTAINS
! XXXXXXXXXXX
CALL matrix_sqrt_Newton_Schulz(matrix_bs_sqrt, matrix_bs_sqrt_inv, matrix_bs, &
threshold=MIN(threshold, 1.0E-10_dp), order=order, &
eps_lanczos=eps_lanczos, max_iter_lanczos=max_iter_lanczos)
eps_lanczos=eps_lanczos, max_iter_lanczos=max_iter_lanczos, &
iounit=-1)
END SELECT
CALL dbcsr_release(matrix_bs)
@ -526,7 +529,7 @@ CONTAINS
SELECT CASE (sign_method)
CASE (ls_scf_sign_ns)
CALL matrix_sign_Newton_Schulz(matrix_sign, matrix_ssqrtinv_ks_ssqrtinv, threshold, sign_order)
CALL matrix_sign_Newton_Schulz(matrix_sign, matrix_ssqrtinv_ks_ssqrtinv, threshold, sign_order, iounit=-1)
CASE (ls_scf_sign_proot)
CALL matrix_sign_proot(matrix_sign, matrix_ssqrtinv_ks_ssqrtinv, threshold, sign_order)
CASE (ls_scf_sign_submatrix)
@ -547,7 +550,7 @@ CONTAINS
! compute sign(inv(S)*H-I*mu)
SELECT CASE (sign_method)
CASE (ls_scf_sign_ns)
CALL matrix_sign_Newton_Schulz(matrix_sign, matrix_sinv_ks, threshold, sign_order)
CALL matrix_sign_Newton_Schulz(matrix_sign, matrix_sinv_ks, threshold, sign_order, iounit=-1)
CASE (ls_scf_sign_proot)
CALL matrix_sign_proot(matrix_sign, matrix_sinv_ks, threshold, sign_order)
CASE (ls_scf_sign_submatrix)
@ -574,7 +577,8 @@ CONTAINS
0.0_dp, matrix_tmp, filter_eps=threshold)
CALL dbcsr_add(matrix_tmp, matrix_p_ud, 1.0_dp, -1.0_dp)
frob_matrix = dbcsr_frobenius_norm(matrix_tmp)
IF (unit_nr > 0) WRITE (unit_nr, '(T2,A,F20.12)') "Deviation from idempotency: ", frob_matrix
IF (unit_nr > 0 .AND. frob_matrix > 0.001_dp) &
WRITE (unit_nr, '(T2,A,F20.12)') "Deviation from idempotency: ", frob_matrix
IF (sign_symmetric) THEN
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_s_sqrt_inv, matrix_p_ud, &
@ -684,7 +688,8 @@ CONTAINS
0.0_dp, matrix_tmp, filter_eps=threshold)
CALL dbcsr_add(matrix_tmp, matrix_p_ud, 1.0_dp, -1.0_dp)
frob_matrix = dbcsr_frobenius_norm(matrix_tmp)
IF (unit_nr > 0) WRITE (unit_nr, '(T2,A,F20.12)') "Deviation from idempotency: ", frob_matrix
IF (unit_nr > 0 .AND. frob_matrix > 0.001_dp) &
WRITE (unit_nr, '(T2,A,F20.12)') "Deviation from idempotency: ", frob_matrix
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix_s_sqrt_inv, matrix_p_ud, &
0.0_dp, matrix_tmp, filter_eps=threshold)
@ -712,6 +717,7 @@ CONTAINS
!> \param max_iter_lanczos ...
!> \param eps_lanczos ...
!> \param converged ...
!> \param iounit ...
!> \par History
!> 2012.06 created [Florian Thoele]
!> \author Florian Thoele
@ -719,7 +725,7 @@ CONTAINS
SUBROUTINE density_matrix_trs4(matrix_p, matrix_ks, matrix_s_sqrt_inv, &
nelectron, threshold, e_homo, e_lumo, e_mu, &
dynamic_threshold, matrix_ks_deviation, &
max_iter_lanczos, eps_lanczos, converged)
max_iter_lanczos, eps_lanczos, converged, iounit)
TYPE(dbcsr_type), INTENT(INOUT) :: matrix_p
TYPE(dbcsr_type), INTENT(IN) :: matrix_ks, matrix_s_sqrt_inv
@ -731,6 +737,7 @@ CONTAINS
INTEGER, INTENT(IN) :: max_iter_lanczos
REAL(KIND=dp), INTENT(IN) :: eps_lanczos
LOGICAL, INTENT(OUT), OPTIONAL :: converged
INTEGER, INTENT(IN), OPTIONAL :: iounit
CHARACTER(LEN=*), PARAMETER :: routineN = 'density_matrix_trs4'
INTEGER, PARAMETER :: max_iter = 100
@ -756,11 +763,15 @@ CONTAINS
CALL timeset(routineN, handle)
logger => cp_get_default_logger()
IF (logger%para_env%is_source()) THEN
unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
IF (PRESENT(iounit)) THEN
unit_nr = iounit
ELSE
unit_nr = -1
logger => cp_get_default_logger()
IF (logger%para_env%is_source()) THEN
unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
ELSE
unit_nr = -1
END IF
END IF
do_dyn_threshold = .FALSE.
@ -1010,11 +1021,12 @@ CONTAINS
!> \param non_monotonic ...
!> \param eps_lanczos ...
!> \param max_iter_lanczos ...
!> \param iounit ...
!> \author Jonathan Mullin
! **************************************************************************************************
SUBROUTINE density_matrix_tc2(matrix_p, matrix_ks, matrix_s_sqrt_inv, &
nelectron, threshold, e_homo, e_lumo, &
non_monotonic, eps_lanczos, max_iter_lanczos)
non_monotonic, eps_lanczos, max_iter_lanczos, iounit)
TYPE(dbcsr_type), INTENT(INOUT) :: matrix_p
TYPE(dbcsr_type), INTENT(IN) :: matrix_ks, matrix_s_sqrt_inv
@ -1024,6 +1036,7 @@ CONTAINS
LOGICAL, INTENT(IN), OPTIONAL :: non_monotonic
REAL(KIND=dp), INTENT(IN) :: eps_lanczos
INTEGER, INTENT(IN) :: max_iter_lanczos
INTEGER, INTENT(IN), OPTIONAL :: iounit
CHARACTER(LEN=*), PARAMETER :: routineN = 'density_matrix_tc2'
INTEGER, PARAMETER :: max_iter = 100
@ -1040,11 +1053,15 @@ CONTAINS
CALL timeset(routineN, handle)
logger => cp_get_default_logger()
IF (logger%para_env%is_source()) THEN
unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
IF (PRESENT(iounit)) THEN
unit_nr = iounit
ELSE
unit_nr = -1
logger => cp_get_default_logger()
IF (logger%para_env%is_source()) THEN
unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
ELSE
unit_nr = -1
END IF
END IF
do_non_monotonic = .FALSE.

129
src/dm_ls_scf_qs.F
View file

@ -47,12 +47,15 @@ MODULE dm_ls_scf_qs
pw_r3d_rs_type
USE qs_atomic_block, ONLY: calculate_atomic_block_dm
USE qs_collocate_density, ONLY: calculate_rho_elec
USE qs_core_energies, ONLY: calculate_ptrace
USE qs_density_mixing_types, ONLY: direct_mixing_nr,&
gspace_mixing_nr
USE qs_energy_types, ONLY: qs_energy_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_gspace_mixing, ONLY: gspace_mixing
USE qs_harris_types, ONLY: harris_type
USE qs_harris_utils, ONLY: harris_density_update
USE qs_initial_guess, ONLY: calculate_mopac_dm
USE qs_kind_types, ONLY: qs_kind_type
USE qs_ks_methods, ONLY: qs_ks_update_qs_env
@ -78,8 +81,8 @@ MODULE dm_ls_scf_qs
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'dm_ls_scf_qs'
PUBLIC :: matrix_ls_create, matrix_qs_to_ls, matrix_ls_to_qs, ls_scf_init_qs, &
ls_scf_dm_to_ks, ls_scf_qs_atomic_guess, write_matrix_to_cube, rho_mixing_ls_init, &
matrix_decluster
ls_nonscf_ks, ls_nonscf_energy, ls_scf_dm_to_ks, ls_scf_qs_atomic_guess, &
write_matrix_to_cube, rho_mixing_ls_init, matrix_decluster
CONTAINS
@ -448,20 +451,24 @@ CONTAINS
! **************************************************************************************************
!> \brief get an atomic initial guess
!> \param qs_env ...
!> \param ls_scf_env ...
!> \param energy ...
!> \param nonscf ...
!> \par History
!> 2012.11 created [Joost VandeVondele]
!> \author Joost VandeVondele
! **************************************************************************************************
SUBROUTINE ls_scf_qs_atomic_guess(qs_env, energy)
SUBROUTINE ls_scf_qs_atomic_guess(qs_env, ls_scf_env, energy, nonscf)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(ls_scf_env_type) :: ls_scf_env
REAL(KIND=dp) :: energy
LOGICAL, INTENT(IN), OPTIONAL :: nonscf
CHARACTER(len=*), PARAMETER :: routineN = 'ls_scf_qs_atomic_guess'
INTEGER :: handle, nspin, unit_nr
INTEGER, DIMENSION(2) :: nelectron_spin
LOGICAL :: has_unit_metric
LOGICAL :: do_scf, has_unit_metric
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cp_logger_type), POINTER :: logger
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_s, rho_ao
@ -513,11 +520,16 @@ CONTAINS
nspin, nelectron_spin, unit_nr, para_env)
END IF
CALL qs_rho_update_rho(rho, qs_env=qs_env)
CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE., just_energy=.FALSE.)
energy = qs_energy%total
do_scf = .TRUE.
IF (PRESENT(nonscf)) do_scf = .NOT. nonscf
IF (do_scf) THEN
CALL qs_rho_update_rho(rho, qs_env=qs_env)
CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE., just_energy=.FALSE.)
energy = qs_energy%total
ELSE
CALL ls_nonscf_ks(qs_env, ls_scf_env, energy)
END IF
CALL timestop(handle)
@ -604,6 +616,105 @@ CONTAINS
END SUBROUTINE ls_scf_dm_to_ks
! **************************************************************************************************
!> \brief use the external density in ls_scf_env to compute the new KS matrix
!> \param qs_env ...
!> \param ls_scf_env ...
!> \param energy_new ...
! **************************************************************************************************
SUBROUTINE ls_nonscf_ks(qs_env, ls_scf_env, energy_new)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(ls_scf_env_type) :: ls_scf_env
REAL(KIND=dp) :: energy_new
CHARACTER(len=*), PARAMETER :: routineN = 'ls_nonscf_ks'
INTEGER :: handle, ispin, nspin
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: rho_ao
TYPE(harris_type), POINTER :: harris_env
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(qs_energy_type), POINTER :: energy
TYPE(qs_rho_type), POINTER :: rho
NULLIFY (energy, rho, rho_ao)
CALL timeset(routineN, handle)
nspin = ls_scf_env%nspins
CALL get_qs_env(qs_env, para_env=para_env, energy=energy, rho=rho)
CALL qs_rho_get(rho, rho_ao=rho_ao)
! set the new density matrix
DO ispin = 1, nspin
CALL matrix_ls_to_qs(rho_ao(ispin)%matrix, ls_scf_env%matrix_p(ispin), &
ls_scf_env%ls_mstruct, covariant=.FALSE.)
END DO
IF (qs_env%harris_method) THEN
CALL get_qs_env(qs_env, harris_env=harris_env)
CALL harris_density_update(qs_env, harris_env)
END IF
! compute the corresponding KS matrix and new energy
CALL qs_rho_update_rho(rho, qs_env=qs_env)
IF (ls_scf_env%do_rho_mixing) THEN
CPABORT("P mixing not implemented in linear scaling NONSCF. ")
END IF
CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
CALL qs_ks_update_qs_env(qs_env, calculate_forces=.FALSE., &
just_energy=.FALSE., print_active=.TRUE.)
energy_new = energy%total
CALL timestop(handle)
END SUBROUTINE ls_nonscf_ks
! **************************************************************************************************
!> \brief use the new density matrix in ls_scf_env to compute the new energy
!> \param qs_env ...
!> \param ls_scf_env ...
! **************************************************************************************************
SUBROUTINE ls_nonscf_energy(qs_env, ls_scf_env)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(ls_scf_env_type) :: ls_scf_env
CHARACTER(len=*), PARAMETER :: routineN = 'ls_nonscf_energy'
INTEGER :: handle, ispin, nspin
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_h, matrix_ks, rho_ao
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(qs_energy_type), POINTER :: energy
TYPE(qs_rho_type), POINTER :: rho
NULLIFY (energy, rho, rho_ao)
CALL timeset(routineN, handle)
IF (qs_env%qmmm) THEN
CPABORT("NYA")
END IF
nspin = ls_scf_env%nspins
CALL get_qs_env(qs_env, para_env=para_env, energy=energy, rho=rho)
CALL qs_rho_get(rho, rho_ao=rho_ao)
! set the new density matrix
DO ispin = 1, nspin
CALL matrix_ls_to_qs(rho_ao(ispin)%matrix, ls_scf_env%matrix_p(ispin), &
ls_scf_env%ls_mstruct, covariant=.FALSE.)
END DO
CALL qs_ks_did_change(qs_env%ks_env, rho_changed=.TRUE.)
! band energy : Tr(PH)
CALL get_qs_env(qs_env, matrix_ks=matrix_ks)
CALL calculate_ptrace(matrix_ks, rho_ao, energy%band, nspin)
! core energy : Tr(Ph)
energy%total = energy%total - energy%core
CALL get_qs_env(qs_env, matrix_h=matrix_h)
CALL calculate_ptrace(matrix_h, rho_ao, energy%core, nspin)
CALL timestop(handle)
END SUBROUTINE ls_nonscf_energy
! **************************************************************************************************
!> \brief ...
!> \param qs_env ...

35
src/iterate_matrix.F
View file

@ -672,16 +672,17 @@ CONTAINS
!> \param matrix ...
!> \param threshold ...
!> \param sign_order ...
!> \param iounit ...
!> \par History
!> 2010.10 created [Joost VandeVondele]
!> 2019.05 extended to order byxond 2 [Robert Schade]
!> \author Joost VandeVondele, Robert Schade
! **************************************************************************************************
SUBROUTINE matrix_sign_Newton_Schulz(matrix_sign, matrix, threshold, sign_order)
SUBROUTINE matrix_sign_Newton_Schulz(matrix_sign, matrix, threshold, sign_order, iounit)
TYPE(dbcsr_type), INTENT(INOUT) :: matrix_sign, matrix
REAL(KIND=dp), INTENT(IN) :: threshold
INTEGER, INTENT(IN), OPTIONAL :: sign_order
INTEGER, INTENT(IN), OPTIONAL :: sign_order, iounit
CHARACTER(LEN=*), PARAMETER :: routineN = 'matrix_sign_Newton_Schulz'
@ -696,11 +697,15 @@ CONTAINS
CALL timeset(routineN, handle)
logger => cp_get_default_logger()
IF (logger%para_env%is_source()) THEN
unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
IF (PRESENT(iounit)) THEN
unit_nr = iounit
ELSE
unit_nr = -1
logger => cp_get_default_logger()
IF (logger%para_env%is_source()) THEN
unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
ELSE
unit_nr = -1
END IF
END IF
IF (PRESENT(sign_order)) THEN
@ -1059,8 +1064,6 @@ CONTAINS
symmetrize = .FALSE.
CALL matrix_sqrt_proot(matrix_sqrt, matrix_sqrt_inv, matrix2, threshold, order, &
0.01_dp, 100, symmetrize, converged)
! call matrix_sqrt_Newton_Schulz(matrix_sqrt, matrix_sqrt_inv, matrix2, threshold, order, &
! 0.01_dp,100, symmetrize,converged)
CALL dbcsr_multiply("N", "N", 1.0_dp, matrix, matrix_sqrt_inv, 0.0_dp, matrix_sign, &
filter_eps=threshold, flop=flop1)
@ -1615,18 +1618,20 @@ CONTAINS
!> \param max_iter_lanczos ...
!> \param symmetrize ...
!> \param converged ...
!> \param iounit ...
!> \par History
!> 2010.10 created [Joost VandeVondele]
!> \author Joost VandeVondele
! **************************************************************************************************
SUBROUTINE matrix_sqrt_Newton_Schulz(matrix_sqrt, matrix_sqrt_inv, matrix, threshold, order, &
eps_lanczos, max_iter_lanczos, symmetrize, converged)
eps_lanczos, max_iter_lanczos, symmetrize, converged, iounit)
TYPE(dbcsr_type), INTENT(INOUT) :: matrix_sqrt, matrix_sqrt_inv, matrix
REAL(KIND=dp), INTENT(IN) :: threshold
INTEGER, INTENT(IN) :: order
REAL(KIND=dp), INTENT(IN) :: eps_lanczos
INTEGER, INTENT(IN) :: max_iter_lanczos
LOGICAL, OPTIONAL :: symmetrize, converged
INTEGER, INTENT(IN), OPTIONAL :: iounit
CHARACTER(LEN=*), PARAMETER :: routineN = 'matrix_sqrt_Newton_Schulz'
@ -1642,11 +1647,15 @@ CONTAINS
CALL timeset(routineN, handle)
logger => cp_get_default_logger()
IF (logger%para_env%is_source()) THEN
unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
IF (PRESENT(iounit)) THEN
unit_nr = iounit
ELSE
unit_nr = -1
logger => cp_get_default_logger()
IF (logger%para_env%is_source()) THEN
unit_nr = cp_logger_get_default_unit_nr(logger, local=.TRUE.)
ELSE
unit_nr = -1
END IF
END IF
IF (PRESENT(converged)) converged = .FALSE.

2
src/pao_methods.F
View file

@ -878,7 +878,7 @@ CONTAINS
pao%need_initial_scf = .FALSE.
pao%preopt_dm_file = "" ! load only for first MD step
ELSE
CALL ls_scf_qs_atomic_guess(qs_env, ls_scf_env%energy_init)
CALL ls_scf_qs_atomic_guess(qs_env, ls_scf_env, ls_scf_env%energy_init)
IF (pao%iw > 0) WRITE (pao%iw, '(A,F20.9)') &
" PAO| Energy from initial atomic guess:", ls_scf_env%energy_init
pao%need_initial_scf = .TRUE.

1
src/qs_harris_utils.F
View file

@ -282,6 +282,7 @@ CONTAINS
END IF
DEALLOCATE (density, coef)
END DO
harris_env%rhoin%frozen = .TRUE.
END IF
CASE DEFAULT
CPABORT("Illeagal value of harris_env%density_source")

133
src/qs_nonscf.F
View file

@ -19,14 +19,13 @@ MODULE qs_nonscf
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_io_unit,&
cp_logger_type
USE dm_ls_scf, ONLY: ls_scf
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type
USE kinds, ONLY: dp
USE kpoint_types, ONLY: kpoint_type
USE machine, ONLY: m_flush,&
m_walltime
USE machine, ONLY: m_walltime
USE message_passing, ONLY: mp_para_env_type
USE qs_charges_types, ONLY: qs_charges_type
USE qs_core_energies, ONLY: calculate_ptrace
USE qs_energy_types, ONLY: qs_energy_type
USE qs_environment_types, ONLY: get_qs_env,&
@ -36,6 +35,7 @@ MODULE qs_nonscf
USE qs_ks_types, ONLY: qs_ks_did_change,&
qs_ks_env_type
USE qs_mo_types, ONLY: mo_set_type
USE qs_nonscf_utils, ONLY: qs_nonscf_print_summary
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_type
USE qs_scf, ONLY: init_scf_loop
@ -75,18 +75,17 @@ CONTAINS
TYPE(qs_scf_env_type), POINTER :: scf_env
TYPE(scf_control_type), POINTER :: scf_control
CALL get_qs_env(qs_env, scf_env=scf_env, scf_control=scf_control, &
dft_control=dft_control)
CALL get_qs_env(qs_env, dft_control=dft_control)
IF (dft_control%qs_control%do_ls_scf) THEN
! Density matrix based solver
CPABORT("NOT AVAILABLE")
!CALL ls_scf(qs_env=qs_env)
CALL ls_scf(qs_env, nonscf=.TRUE.)
ELSE
! Wavefunction based solver
CALL get_qs_env(qs_env, scf_env=scf_env, scf_control=scf_control)
IF (.NOT. ASSOCIATED(scf_env)) THEN
CALL qs_scf_env_initialize(qs_env, scf_env)
CALL set_qs_env(qs_env, scf_env=scf_env)
@ -219,128 +218,10 @@ CONTAINS
t2 = m_walltime()
tdiag = t2 - t1
CALL qs_nonscf_print_summary(qs_env, tdiag, iounit)
CALL qs_nonscf_print_summary(qs_env, tdiag, scf_env%nelectron, iounit)
CALL timestop(handle)
END SUBROUTINE do_nonscf
! **************************************************************************************************
!> \brief writes a summary of information after diagonalization
!> \param qs_env ...
!> \param tdiag ...
!> \param iounit ...
! **************************************************************************************************
SUBROUTINE qs_nonscf_print_summary(qs_env, tdiag, iounit)
TYPE(qs_environment_type), POINTER :: qs_env
REAL(KIND=dp), INTENT(IN) :: tdiag
INTEGER, INTENT(IN) :: iounit
INTEGER :: nelectron_total
REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r
TYPE(dft_control_type), POINTER :: dft_control
TYPE(qs_charges_type), POINTER :: qs_charges
TYPE(qs_energy_type), POINTER :: energy
TYPE(qs_rho_type), POINTER :: rho
TYPE(qs_scf_env_type), POINTER :: scf_env
IF (iounit > 0) THEN
CALL get_qs_env(qs_env=qs_env, energy=energy, dft_control=dft_control)
IF (qs_env%harris_method) THEN
CPASSERT(.NOT. dft_control%qs_control%gapw)
CPASSERT(.NOT. dft_control%qs_control%gapw_xc)
CALL get_qs_env(qs_env=qs_env, rho=rho, scf_env=scf_env, qs_charges=qs_charges)
nelectron_total = scf_env%nelectron
CALL qs_rho_get(rho, tot_rho_r=tot_rho_r)
WRITE (UNIT=iounit, FMT="(/,(T3,A,T41,2F20.10))") &
"Electronic density on regular grids: ", &
SUM(tot_rho_r), &
SUM(tot_rho_r) + nelectron_total, &
"Core density on regular grids:", &
qs_charges%total_rho_core_rspace, &
qs_charges%total_rho_core_rspace - REAL(nelectron_total + dft_control%charge, dp)
WRITE (UNIT=iounit, FMT="(T3,A,T41,F20.10)") &
"Total charge density on r-space grids: ", &
SUM(tot_rho_r) + &
qs_charges%total_rho_core_rspace, &
"Total charge density g-space grids: ", &
qs_charges%total_rho_gspace
WRITE (UNIT=iounit, FMT="(/,T2,A,T40,A,F10.2,T61,F20.10)") &
"Diagonalization", "Time:", tdiag, energy%band
WRITE (UNIT=iounit, FMT="((T3,A,T56,F25.14))") &
"Core Hamiltonian energy: ", energy%core, &
"Overlap energy of the core charge distribution:", energy%core_overlap, &
"Self energy of the core charge distribution: ", energy%core_self, &
"Hartree energy: ", energy%hartree, &
"Exchange-correlation energy: ", energy%exc
IF (energy%dispersion /= 0.0_dp) &
WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
"Dispersion energy: ", energy%dispersion
IF (energy%gcp /= 0.0_dp) &
WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
"gCP energy: ", energy%gcp
IF (energy%efield /= 0.0_dp) &
WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
"Electric field interaction energy: ", energy%efield
ELSEIF (dft_control%qs_control%semi_empirical) THEN
CPABORT("NONSCF not available")
ELSEIF (dft_control%qs_control%dftb) THEN
CPASSERT(energy%dftb3 == 0.0_dp)
energy%total = energy%total + energy%band + energy%qmmm_el
WRITE (UNIT=iounit, FMT="(/,T2,A,T40,A,F10.2,T61,F20.10)") &
"Diagonalization", "Time:", tdiag, energy%total
WRITE (UNIT=iounit, FMT="((T3,A,T56,F25.14))") &
"Core Hamiltonian energy: ", energy%core, &
"Repulsive potential energy: ", energy%repulsive, &
"Dispersion energy: ", energy%dispersion
IF (energy%efield /= 0.0_dp) &
WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
"Electric field interaction energy: ", energy%efield
ELSEIF (dft_control%qs_control%xtb) THEN
energy%total = energy%total + energy%band + energy%qmmm_el
WRITE (UNIT=iounit, FMT="(/,T2,A,T40,A,F10.2,T61,F20.10)") &
"Diagonalization", "Time:", tdiag, energy%total
CPASSERT(dft_control%qs_control%xtb_control%gfn_type == 0)
WRITE (UNIT=iounit, FMT="((T3,A,T56,F25.14))") &
"Core Hamiltonian energy: ", energy%core, &
"Repulsive potential energy: ", energy%repulsive, &
"SRB Correction energy: ", energy%srb, &
"Charge equilibration energy: ", energy%eeq, &
"Dispersion energy: ", energy%dispersion
IF (dft_control%qs_control%xtb_control%do_nonbonded) &
WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
"Correction for nonbonded interactions: ", energy%xtb_nonbonded
IF (energy%efield /= 0.0_dp) &
WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
"Electric field interaction energy: ", energy%efield
ELSE
CPABORT("NONSCF not available")
END IF
IF (dft_control%smear) THEN
WRITE (UNIT=iounit, FMT="((T3,A,T56,F25.14))") &
"Electronic entropic energy:", energy%kTS
WRITE (UNIT=iounit, FMT="((T3,A,T56,F25.14))") &
"Fermi energy:", energy%efermi
END IF
IF (energy%qmmm_el /= 0.0_dp) THEN
WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
"QM/MM Electrostatic energy: ", energy%qmmm_el
IF (qs_env%qmmm_env_qm%image_charge) THEN
WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
"QM/MM image charge energy: ", energy%image_charge
END IF
END IF
WRITE (UNIT=iounit, FMT="(/,(T3,A,T56,F25.14))") &
"Total energy: ", energy%total
CALL m_flush(iounit)
END IF
END SUBROUTINE qs_nonscf_print_summary
END MODULE qs_nonscf

152
src/qs_nonscf_utils.F Normal file
View file

@ -0,0 +1,152 @@
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright 2000-2024 CP2K developers group <https://cp2k.org> !
! !
! SPDX-License-Identifier: GPL-2.0-or-later !
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief Routines for Quickstep NON-SCF run.
!> \par History
!> - initial setup [JGH, 2024]
!> \author JGH (13.05.2024)
! **************************************************************************************************
MODULE qs_nonscf_utils
USE cp_control_types, ONLY: dft_control_type
USE kinds, ONLY: dp
USE machine, ONLY: m_flush
USE qs_charges_types, ONLY: qs_charges_type
USE qs_energy_types, ONLY: qs_energy_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_nonscf_utils'
PUBLIC :: qs_nonscf_print_summary
CONTAINS
! **************************************************************************************************
!> \brief writes a summary of information after diagonalization
!> \param qs_env ...
!> \param tdiag ...
!> \param nelectron_total ...
!> \param iounit ...
! **************************************************************************************************
SUBROUTINE qs_nonscf_print_summary(qs_env, tdiag, nelectron_total, iounit)
TYPE(qs_environment_type), POINTER :: qs_env
REAL(KIND=dp), INTENT(IN) :: tdiag
INTEGER, INTENT(IN) :: nelectron_total, iounit
REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r
TYPE(dft_control_type), POINTER :: dft_control
TYPE(qs_charges_type), POINTER :: qs_charges
TYPE(qs_energy_type), POINTER :: energy
TYPE(qs_rho_type), POINTER :: rho
IF (iounit > 0) THEN
CALL get_qs_env(qs_env=qs_env, energy=energy, dft_control=dft_control)
IF (qs_env%harris_method) THEN
CPASSERT(.NOT. dft_control%qs_control%gapw)
CPASSERT(.NOT. dft_control%qs_control%gapw_xc)
CALL get_qs_env(qs_env=qs_env, rho=rho, qs_charges=qs_charges)
CALL qs_rho_get(rho, tot_rho_r=tot_rho_r)
WRITE (UNIT=iounit, FMT="(/,(T3,A,T41,2F20.10))") &
"Electronic density on regular grids: ", &
SUM(tot_rho_r), &
SUM(tot_rho_r) + nelectron_total, &
"Core density on regular grids:", &
qs_charges%total_rho_core_rspace, &
qs_charges%total_rho_core_rspace - REAL(nelectron_total + dft_control%charge, dp)
WRITE (UNIT=iounit, FMT="(T3,A,T41,F20.10)") &
"Total charge density on r-space grids: ", &
SUM(tot_rho_r) + &
qs_charges%total_rho_core_rspace, &
"Total charge density g-space grids: ", &
qs_charges%total_rho_gspace
WRITE (UNIT=iounit, FMT="(/,T2,A,T40,A,F10.2,T61,F20.10)") &
"Diagonalization", "Time:", tdiag, energy%band
WRITE (UNIT=iounit, FMT="((T3,A,T56,F25.14))") &
"Core Hamiltonian energy: ", energy%core, &
"Overlap energy of the core charge distribution:", energy%core_overlap, &
"Self energy of the core charge distribution: ", energy%core_self, &
"Hartree energy: ", energy%hartree, &
"Exchange-correlation energy: ", energy%exc
IF (energy%dispersion /= 0.0_dp) &
WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
"Dispersion energy: ", energy%dispersion
IF (energy%gcp /= 0.0_dp) &
WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
"gCP energy: ", energy%gcp
IF (energy%efield /= 0.0_dp) &
WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
"Electric field interaction energy: ", energy%efield
ELSEIF (dft_control%qs_control%semi_empirical) THEN
CPABORT("NONSCF not available")
ELSEIF (dft_control%qs_control%dftb) THEN
CPASSERT(energy%dftb3 == 0.0_dp)
energy%total = energy%total + energy%band + energy%qmmm_el
WRITE (UNIT=iounit, FMT="(/,T2,A,T40,A,F10.2,T61,F20.10)") &
"Diagonalization", "Time:", tdiag, energy%total
WRITE (UNIT=iounit, FMT="((T3,A,T56,F25.14))") &
"Core Hamiltonian energy: ", energy%core, &
"Repulsive potential energy: ", energy%repulsive, &
"Dispersion energy: ", energy%dispersion
IF (energy%efield /= 0.0_dp) &
WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
"Electric field interaction energy: ", energy%efield
ELSEIF (dft_control%qs_control%xtb) THEN
energy%total = energy%total + energy%band + energy%qmmm_el
WRITE (UNIT=iounit, FMT="(/,T2,A,T40,A,F10.2,T61,F20.10)") &
"Diagonalization", "Time:", tdiag, energy%total
CPASSERT(dft_control%qs_control%xtb_control%gfn_type == 0)
WRITE (UNIT=iounit, FMT="((T3,A,T56,F25.14))") &
"Core Hamiltonian energy: ", energy%core, &
"Repulsive potential energy: ", energy%repulsive, &
"SRB Correction energy: ", energy%srb, &
"Charge equilibration energy: ", energy%eeq, &
"Dispersion energy: ", energy%dispersion
IF (dft_control%qs_control%xtb_control%do_nonbonded) &
WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
"Correction for nonbonded interactions: ", energy%xtb_nonbonded
IF (energy%efield /= 0.0_dp) &
WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
"Electric field interaction energy: ", energy%efield
ELSE
CPABORT("NONSCF not available")
END IF
IF (dft_control%smear) THEN
WRITE (UNIT=iounit, FMT="((T3,A,T56,F25.14))") &
"Electronic entropic energy:", energy%kTS
WRITE (UNIT=iounit, FMT="((T3,A,T56,F25.14))") &
"Fermi energy:", energy%efermi
END IF
IF (energy%qmmm_el /= 0.0_dp) THEN
WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
"QM/MM Electrostatic energy: ", energy%qmmm_el
IF (qs_env%qmmm_env_qm%image_charge) THEN
WRITE (UNIT=iounit, FMT="(T3,A,T56,F25.14)") &
"QM/MM image charge energy: ", energy%image_charge
END IF
END IF
WRITE (UNIT=iounit, FMT="(/,(T3,A,T56,F25.14))") &
"Total energy: ", energy%total
CALL m_flush(iounit)
END IF
END SUBROUTINE qs_nonscf_print_summary
END MODULE qs_nonscf_utils

1
tests/QS/regtest-harris/TEST_FILES
View file

@ -3,4 +3,5 @@
# see regtest/TEST_FILES
2H2O_t01.inp 11 1e-010 -34.570515851298339
ft1.inp 0
fl1.inp 0
#EOF

79
tests/QS/regtest-harris/fl1.inp Normal file
View file

@ -0,0 +1,79 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT cc02
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
CHECK_ATOM_FORCE 1 xyz
DE 0.001
DEBUG_DIPOLE .FALSE.
DEBUG_FORCES .TRUE.
DEBUG_POLARIZABILITY .FALSE.
DEBUG_STRESS_TENSOR .FALSE.
EPS_NO_ERROR_CHECK 1.E-4
MAX_RELATIVE_ERROR 0.05
STOP_ON_MISMATCH T
&END DEBUG
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME BASIS_MOLOPT_UZH
POTENTIAL_FILE_NAME POTENTIAL_UZH
&HARRIS_METHOD ON
&END HARRIS_METHOD
&LS_SCF
EPS_FILTER 1.0E-7
MATRIX_CLUSTER_TYPE ATOMIC
MU -0.20
NON_MONOTONIC T
PURIFICATION_METHOD TC2
REPORT_ALL_SPARSITIES OFF
S_PRECONDITIONER MOLECULAR
&END LS_SCF
&MGRID
CUTOFF 300
REL_CUTOFF 60
&END MGRID
&QS
EPS_DEFAULT 1.E-14
LS_SCF
&END QS
&XC
&VDW_POTENTIAL
DISPERSION_FUNCTIONAL PAIR_POTENTIAL
&PAIR_POTENTIAL
PARAMETER_FILE_NAME dftd3.dat
REFERENCE_FUNCTIONAL PBE
TYPE DFTD3(BJ)
&END PAIR_POTENTIAL
&END VDW_POTENTIAL
&XC_FUNCTIONAL PBE
&END XC_FUNCTIONAL
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
&END CELL
&COORD
O 0.094933 -0.000368 0.895642
C -0.031077 -0.000121 -0.307326
H -0.090437 0.947608 -0.895642
H -0.094933 -0.947608 -0.895562
&END COORD
&KIND H
BASIS_SET ORB DZVP-MOLOPT-GGA-GTH-q1
POTENTIAL GTH-GGA-q1
&END KIND
&KIND C
BASIS_SET ORB DZVP-MOLOPT-GGA-GTH-q4
POTENTIAL GTH-GGA-q4
&END KIND
&KIND O
BASIS_SET ORB DZVP-MOLOPT-GGA-GTH-q6
POTENTIAL GTH-GGA-q6
&END KIND
&END SUBSYS
&END FORCE_EVAL

2
tests/xTB/regtest-gfn0/TEST_FILES
View file

@ -19,4 +19,6 @@ SiC-stress.inp 0
ch2o_eeq.inp 1 1.0E-11 -7.84498782090161
ch2o_eloc.inp 0
ch2o_eper.inp 0
ch2o_ls1.inp 1 1.0E-12 -6.46515972056537
ch2o_ls2.inp 0
#EOF

38
tests/xTB/regtest-gfn0/ch2o_ls1.inp Normal file
View file

@ -0,0 +1,38 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT CH2O
RUN_TYPE ENERGY
&END GLOBAL
&FORCE_EVAL
&DFT
&LS_SCF
EPS_FILTER 1.0E-7
MATRIX_CLUSTER_TYPE ATOMIC
MU -0.20
NON_MONOTONIC T
PURIFICATION_METHOD TC2
REPORT_ALL_SPARSITIES OFF
S_PRECONDITIONER MOLECULAR
&END LS_SCF
&QS
LS_SCF
METHOD xTB
&XTB
GFN_TYPE 0
&END XTB
&END QS
&END DFT
&SUBSYS
&CELL
ABC 20.0 20.0 20.0
PERIODIC NONE
&END CELL
&COORD
O 0.051368 0.000000 0.000000
C 1.278612 0.000000 0.000000
H 1.870460 0.939607 0.000000
H 1.870460 -0.939607 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL

47
tests/xTB/regtest-gfn0/ch2o_ls2.inp Normal file
View file

@ -0,0 +1,47 @@
&GLOBAL
PRINT_LEVEL LOW
PROJECT CH2O
RUN_TYPE DEBUG
&END GLOBAL
&DEBUG
DEBUG_FORCES T
DEBUG_STRESS_TENSOR F
DX 0.0001
EPS_NO_ERROR_CHECK 0.000001
STOP_ON_MISMATCH T
&END DEBUG
&FORCE_EVAL
&DFT
&LS_SCF
EPS_FILTER 1.0E-7
MATRIX_CLUSTER_TYPE ATOMIC
MU -0.20
NON_MONOTONIC T
PURIFICATION_METHOD TC2
REPORT_ALL_SPARSITIES OFF
S_PRECONDITIONER MOLECULAR
&END LS_SCF
&QS
LS_SCF
METHOD xTB
&XTB
GFN_TYPE 0
VDW_POTENTIAL DFTD3
&END XTB
&END QS
&END DFT
&SUBSYS
&CELL
ABC 20.0 20.0 20.0
PERIODIC NONE
&END CELL
&COORD
O 0.051368 0.000000 0.000000
C 1.278612 0.000000 0.000000
H 1.870460 0.939607 0.000000
H 1.870460 -0.939607 0.000000
&END COORD
&END SUBSYS
&END FORCE_EVAL