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|
!--------------------------------------------------------------------------------------------------!
! CP2K: A general program to perform molecular dynamics simulations !
! Copyright (C) 2000 - 2018 CP2K developers group !
!--------------------------------------------------------------------------------------------------!
MODULE qs_scf_output
USE atomic_kind_types, ONLY: atomic_kind_type
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_output, ONLY: cp_dbcsr_write_sparse_matrix
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_output_handling, ONLY: cp_p_file,&
cp_print_key_finished_output,&
cp_print_key_should_output,&
cp_print_key_unit_nr
USE cp_para_types, ONLY: cp_para_env_type
USE cp_units, ONLY: cp_unit_from_cp2k
USE dbcsr_api, ONLY: dbcsr_p_type
USE input_constants, ONLY: &
becke_cutoff_element, becke_cutoff_global, cdft_alpha_constraint, cdft_beta_constraint, &
cdft_charge_constraint, cdft_magnetization_constraint, outer_scf_becke_constraint, &
outer_scf_hirshfeld_constraint, outer_scf_optimizer_bisect, outer_scf_optimizer_broyden, &
outer_scf_optimizer_diis, outer_scf_optimizer_newton, outer_scf_optimizer_newton_ls, &
outer_scf_optimizer_sd, outer_scf_optimizer_secant, radius_covalent, radius_single, &
radius_user, radius_vdw
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE kahan_sum, ONLY: accurate_sum
USE kinds, ONLY: dp
USE machine, ONLY: m_flush
USE particle_types, ONLY: particle_type
USE physcon, ONLY: evolt,&
kcalmol
USE ps_implicit_types, ONLY: MIXED_BC,&
MIXED_PERIODIC_BC,&
NEUMANN_BC,&
PERIODIC_BC
USE pw_env_types, ONLY: pw_env_type
USE pw_poisson_types, ONLY: pw_poisson_implicit
USE qmmm_image_charge, ONLY: print_image_coefficients
USE qs_cdft_opt_types, ONLY: cdft_opt_type_write
USE qs_cdft_types, ONLY: cdft_control_type
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_kind_types, ONLY: qs_kind_type
USE qs_mo_io, ONLY: write_mo_set
USE qs_mo_methods, ONLY: calculate_magnitude,&
calculate_orthonormality
USE qs_mo_types, ONLY: get_mo_set,&
mo_set_p_type
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_type
USE qs_scf_types, ONLY: qs_scf_env_type,&
special_diag_method_nr
USE scf_control_types, ONLY: scf_control_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_scf_output'
PUBLIC :: qs_scf_loop_info, &
qs_scf_print_summary, &
qs_scf_loop_print, &
qs_scf_outer_loop_info, &
qs_scf_initial_info, &
qs_scf_write_mos, &
qs_scf_cdft_info, &
qs_scf_cdft_initial_info
CONTAINS
! **************************************************************************************************
!> \brief writes a summary of information after scf
!> \param output_unit ...
!> \param qs_env ...
! **************************************************************************************************
SUBROUTINE qs_scf_print_summary(output_unit, qs_env)
INTEGER, INTENT(IN) :: output_unit
TYPE(qs_environment_type), POINTER :: qs_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_print_summary', &
routineP = moduleN//':'//routineN
INTEGER :: nelectron_total
LOGICAL :: gapw, gapw_xc, qmmm
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
NULLIFY (rho, energy, dft_control, scf_env, qs_charges)
CALL get_qs_env(qs_env=qs_env, rho=rho, energy=energy, dft_control=dft_control, &
scf_env=scf_env, qs_charges=qs_charges)
gapw = dft_control%qs_control%gapw
gapw_xc = dft_control%qs_control%gapw_xc
qmmm = qs_env%qmmm
nelectron_total = scf_env%nelectron
CALL qs_scf_print_scf_summary(output_unit, rho, qs_charges, energy, nelectron_total, &
dft_control, qmmm, qs_env, gapw, gapw_xc)
END SUBROUTINE qs_scf_print_summary
! **************************************************************************************************
!> \brief writes basic information at the beginning of an scf run
!> \param output_unit ...
!> \param mos ...
!> \param dft_control ...
! **************************************************************************************************
SUBROUTINE qs_scf_initial_info(output_unit, mos, dft_control)
INTEGER :: output_unit
TYPE(mo_set_p_type), DIMENSION(:), POINTER :: mos
TYPE(dft_control_type), POINTER :: dft_control
CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_initial_info', &
routineP = moduleN//':'//routineN
INTEGER :: homo, ispin, nao, nelectron_spin, nmo
! print occupation numbers
IF (output_unit > 0) THEN
DO ispin = 1, dft_control%nspins
CALL get_mo_set(mo_set=mos(ispin)%mo_set, &
homo=homo, &
nelectron=nelectron_spin, &
nao=nao, &
nmo=nmo)
IF (dft_control%nspins > 1) THEN
WRITE (UNIT=output_unit, FMT="(/,T2,A,I2)") "Spin", ispin
END IF
WRITE (UNIT=output_unit, FMT="(/,(T2,A,T71,I10))") &
"Number of electrons:", nelectron_spin, &
"Number of occupied orbitals:", homo, &
"Number of molecular orbitals:", nmo
END DO
WRITE (UNIT=output_unit, FMT="(/,T2,A,T71,I10)") &
"Number of orbital functions:", nao
END IF
END SUBROUTINE qs_scf_initial_info
! **************************************************************************************************
!> \brief writes out the mos in the scf loop if needed
!> \param mos ...
!> \param atomic_kind_set ...
!> \param qs_kind_set ...
!> \param particle_set ...
!> \param dft_section ...
! **************************************************************************************************
SUBROUTINE qs_scf_write_mos(mos, atomic_kind_set, qs_kind_set, particle_set, dft_section)
TYPE(mo_set_p_type), DIMENSION(:), POINTER :: mos
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(section_vals_type), POINTER :: dft_section
CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_write_mos', &
routineP = moduleN//':'//routineN
IF (SIZE(mos) > 1) THEN
CALL write_mo_set(mos(1)%mo_set, atomic_kind_set, qs_kind_set, particle_set, 4, &
dft_section, spin="ALPHA", last=.FALSE.)
CALL write_mo_set(mos(2)%mo_set, atomic_kind_set, qs_kind_set, particle_set, 4, &
dft_section, spin="BETA", last=.FALSE.)
ELSE
CALL write_mo_set(mos(1)%mo_set, atomic_kind_set, qs_kind_set, particle_set, 4, &
dft_section, last=.FALSE.)
END IF
END SUBROUTINE qs_scf_write_mos
! **************************************************************************************************
!> \brief writes basic information obtained in a scf outer loop step
!> \param output_unit ...
!> \param scf_control ...
!> \param scf_env ...
!> \param energy ...
!> \param total_steps ...
!> \param should_stop ...
!> \param outer_loop_converged ...
! **************************************************************************************************
SUBROUTINE qs_scf_outer_loop_info(output_unit, scf_control, scf_env, &
energy, total_steps, should_stop, outer_loop_converged)
INTEGER :: output_unit
TYPE(scf_control_type), POINTER :: scf_control
TYPE(qs_scf_env_type), POINTER :: scf_env
TYPE(qs_energy_type), POINTER :: energy
INTEGER :: total_steps
LOGICAL, INTENT(IN) :: should_stop, outer_loop_converged
CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_outer_loop_info', &
routineP = moduleN//':'//routineN
REAL(KIND=dp) :: outer_loop_eps
outer_loop_eps = SQRT(MAXVAL(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count)**2))
IF (output_unit > 0) WRITE (output_unit, '(/,T3,A,I4,A,E10.2,A,F22.10)') &
"outer SCF iter = ", scf_env%outer_scf%iter_count, &
" RMS gradient = ", outer_loop_eps, " energy =", energy%total
IF (outer_loop_converged) THEN
IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
"outer SCF loop converged in", scf_env%outer_scf%iter_count, &
" iterations or ", total_steps, " steps"
ELSE IF (scf_env%outer_scf%iter_count > scf_control%outer_scf%max_scf &
.OR. should_stop) THEN
IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
"outer SCF loop FAILED to converge after ", &
scf_env%outer_scf%iter_count, " iterations or ", total_steps, " steps"
END IF
END SUBROUTINE qs_scf_outer_loop_info
! **************************************************************************************************
!> \brief writes basic information obtained in a scf step
!> \param scf_env ...
!> \param output_unit ...
!> \param just_energy ...
!> \param t1 ...
!> \param t2 ...
!> \param energy ...
! **************************************************************************************************
SUBROUTINE qs_scf_loop_info(scf_env, output_unit, just_energy, t1, t2, energy)
TYPE(qs_scf_env_type), POINTER :: scf_env
INTEGER :: output_unit
LOGICAL :: just_energy
REAL(KIND=dp) :: t1, t2
TYPE(qs_energy_type), POINTER :: energy
CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_loop_info', &
routineP = moduleN//':'//routineN
IF ((output_unit > 0) .AND. scf_env%print_iter_line) THEN
IF (just_energy) THEN
WRITE (UNIT=output_unit, &
FMT="(T2,I5,1X,A,T20,E8.2,1X,F6.1,16X,F20.10)") &
scf_env%iter_count, TRIM(scf_env%iter_method), scf_env%iter_param, &
t2-t1, energy%total
ELSE
IF ((ABS(scf_env%iter_delta) < 1.0E-8_dp) .OR. &
(ABS(scf_env%iter_delta) >= 1.0E5_dp)) THEN
WRITE (UNIT=output_unit, &
FMT="(T2,I5,1X,A,T20,E8.2,1X,F6.1,1X,ES14.4,1X,F20.10,1X,ES9.2)") &
scf_env%iter_count, TRIM(scf_env%iter_method), scf_env%iter_param, &
t2-t1, scf_env%iter_delta, energy%total, energy%total-energy%tot_old
ELSE
WRITE (UNIT=output_unit, &
FMT="(T2,I5,1X,A,T20,E8.2,1X,F6.1,1X,F14.8,1X,F20.10,1X,ES9.2)") &
scf_env%iter_count, TRIM(scf_env%iter_method), scf_env%iter_param, &
t2-t1, scf_env%iter_delta, energy%total, energy%total-energy%tot_old
END IF
END IF
END IF
END SUBROUTINE qs_scf_loop_info
! **************************************************************************************************
!> \brief writes rather detailed summary of densities and energies
!> after the SCF
!> \param output_unit ...
!> \param rho ...
!> \param qs_charges ...
!> \param energy ...
!> \param nelectron_total ...
!> \param dft_control ...
!> \param qmmm ...
!> \param qs_env ...
!> \param gapw ...
!> \param gapw_xc ...
!> \par History
!> 03.2006 created [Joost VandeVondele]
! **************************************************************************************************
SUBROUTINE qs_scf_print_scf_summary(output_unit, rho, qs_charges, energy, nelectron_total, &
dft_control, qmmm, qs_env, gapw, gapw_xc)
INTEGER, INTENT(IN) :: output_unit
TYPE(qs_rho_type), POINTER :: rho
TYPE(qs_charges_type), POINTER :: qs_charges
TYPE(qs_energy_type), POINTER :: energy
INTEGER, INTENT(IN) :: nelectron_total
TYPE(dft_control_type), POINTER :: dft_control
LOGICAL, INTENT(IN) :: qmmm
TYPE(qs_environment_type), POINTER :: qs_env
LOGICAL, INTENT(IN) :: gapw, gapw_xc
CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_print_scf_summary', &
routineP = moduleN//':'//routineN
INTEGER :: bc, handle, ispin, psolver
REAL(kind=dp) :: exc_energy, implicit_ps_ehartree, &
tot1_h, tot1_s
REAL(KIND=dp), DIMENSION(:), POINTER :: tot_rho_r
TYPE(pw_env_type), POINTER :: pw_env
NULLIFY (tot_rho_r, pw_env)
CALL timeset(routineN, handle)
CALL get_qs_env(qs_env=qs_env, pw_env=pw_env)
psolver = pw_env%poisson_env%parameters%solver
IF (output_unit > 0) THEN
CALL qs_rho_get(rho, tot_rho_r=tot_rho_r)
IF (.NOT. (dft_control%qs_control%semi_empirical .OR. dft_control%qs_control%dftb)) THEN
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T41,2F20.10))") &
"Electronic density on regular grids: ", &
accurate_sum(tot_rho_r), &
accurate_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)
IF (gapw) THEN
tot1_h = qs_charges%total_rho1_hard(1)
tot1_s = qs_charges%total_rho1_soft(1)
DO ispin = 2, dft_control%nspins
tot1_h = tot1_h+qs_charges%total_rho1_hard(ispin)
tot1_s = tot1_s+qs_charges%total_rho1_soft(ispin)
END DO
WRITE (UNIT=output_unit, FMT="((T3,A,T41,2F20.10))") &
"Hard and soft densities (Lebedev):", &
tot1_h, tot1_s
WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
"Total Rho_soft + Rho1_hard - Rho1_soft (r-space): ", &
accurate_sum(tot_rho_r)+tot1_h-tot1_s, &
"Total charge density (r-space): ", &
accurate_sum(tot_rho_r)+tot1_h-tot1_s &
+qs_charges%total_rho_core_rspace, &
"Total Rho_soft + Rho0_soft (g-space):", &
qs_charges%total_rho_gspace
ELSE
WRITE (UNIT=output_unit, FMT="(T3,A,T41,F20.10)") &
"Total charge density on r-space grids: ", &
accurate_sum(tot_rho_r)+ &
qs_charges%total_rho_core_rspace, &
"Total charge density g-space grids: ", &
qs_charges%total_rho_gspace
END IF
END IF
IF (dft_control%qs_control%semi_empirical) THEN
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
"Core-core repulsion energy [eV]: ", energy%core_overlap*evolt, &
"Core Hamiltonian energy [eV]: ", energy%core*evolt, &
"Two-electron integral energy [eV]: ", energy%hartree*evolt, &
"Electronic energy [eV]: ", &
(energy%core+0.5_dp*energy%hartree)*evolt
IF (energy%dispersion /= 0.0_dp) &
WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
"Dispersion energy [eV]: ", energy%dispersion*evolt
ELSEIF (dft_control%qs_control%dftb) THEN
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
"Core Hamiltonian energy: ", energy%core, &
"Repulsive potential energy: ", energy%repulsive, &
"Electronic energy: ", energy%hartree, &
"Dispersion energy: ", energy%dispersion
IF (energy%dftb3 /= 0.0_dp) &
WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
"DFTB3 3rd order energy: ", energy%dftb3
ELSE
IF (dft_control%do_admm) THEN
exc_energy = energy%exc+energy%exc_aux_fit
ELSE
exc_energy = energy%exc
END IF
IF (psolver .EQ. pw_poisson_implicit) THEN
implicit_ps_ehartree = pw_env%poisson_env%implicit_env%ehartree
bc = pw_env%poisson_env%parameters%ps_implicit_params%boundary_condition
SELECT CASE (bc)
CASE (MIXED_PERIODIC_BC, MIXED_BC)
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
"Overlap energy of the core charge distribution:", energy%core_overlap, &
"Self energy of the core charge distribution: ", energy%core_self, &
"Core Hamiltonian energy: ", energy%core, &
"Hartree energy: ", implicit_ps_ehartree, &
"Electric enthalpy: ", energy%hartree, &
"Exchange-correlation energy: ", exc_energy
CASE (PERIODIC_BC, NEUMANN_BC)
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
"Overlap energy of the core charge distribution:", energy%core_overlap, &
"Self energy of the core charge distribution: ", energy%core_self, &
"Core Hamiltonian energy: ", energy%core, &
"Hartree energy: ", energy%hartree, &
"Exchange-correlation energy: ", exc_energy
END SELECT
ELSE
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
"Overlap energy of the core charge distribution:", energy%core_overlap, &
"Self energy of the core charge distribution: ", energy%core_self, &
"Core Hamiltonian energy: ", energy%core, &
"Hartree energy: ", energy%hartree, &
"Exchange-correlation energy: ", exc_energy
END IF
IF (energy%e_hartree /= 0.0_dp) &
WRITE (UNIT=output_unit, FMT="(T3,A,/,T3,A,T56,F25.14)") &
"Coulomb Electron-Electron Interaction Energy ", &
"- Already included in the total Hartree term ", energy%e_hartree
IF (energy%ex /= 0.0_dp) &
WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
"Hartree-Fock Exchange energy: ", energy%ex
IF (energy%dispersion /= 0.0_dp) &
WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
"Dispersion energy: ", energy%dispersion
IF (gapw) THEN
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
"GAPW| Exc from hard and soft atomic rho1: ", energy%exc1, &
"GAPW| local Eh = 1 center integrals: ", energy%hartree_1c
END IF
IF (gapw_xc) THEN
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
"GAPW_XC| Exc from hard and soft atomic rho1: ", energy%exc1
END IF
END IF
IF (dft_control%smear) THEN
WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
"Electronic entropic energy:", energy%kTS
WRITE (UNIT=output_unit, FMT="((T3,A,T56,F25.14))") &
"Fermi energy:", energy%efermi
END IF
IF (dft_control%dft_plus_u) THEN
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
"DFT+U energy:", energy%dft_plus_u
END IF
IF (dft_control%do_sccs) THEN
WRITE (UNIT=output_unit, FMT="(/,T3,A,T56,F25.14)") &
"SCCS| Hartree energy of solute and solvent [Hartree]", energy%sccs_hartree
WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14,/,T3,A,T61,F20.3)") &
"SCCS| Polarisation energy [Hartree]", energy%sccs_pol, &
"SCCS| [kcal/mol]", &
cp_unit_from_cp2k(energy%sccs_pol, "kcalmol")
END IF
IF (qmmm) THEN
WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
"QM/MM Electrostatic energy: ", energy%qmmm_el
IF (qs_env%qmmm_env_qm%image_charge) THEN
WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
"QM/MM image charge energy: ", energy%image_charge
ENDIF
END IF
IF (dft_control%qs_control%mulliken_restraint) THEN
WRITE (UNIT=output_unit, FMT="(T3,A,T56,F25.14)") &
"Mulliken restraint energy: ", energy%mulliken
END IF
IF (dft_control%qs_control%semi_empirical) THEN
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
"Total energy [eV]: ", energy%total*evolt
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
"Atomic reference energy [eV]: ", energy%core_self*evolt, &
"Heat of formation [kcal/mol]: ", &
(energy%total+energy%core_self)*kcalmol
ELSE
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T56,F25.14))") &
"Total energy: ", energy%total
END IF
IF (qmmm) THEN
IF (qs_env%qmmm_env_qm%image_charge) THEN
CALL print_image_coefficients(qs_env%image_coeff, qs_env)
ENDIF
ENDIF
CALL m_flush(output_unit)
END IF
CALL timestop(handle)
END SUBROUTINE qs_scf_print_scf_summary
! **************************************************************************************************
!> \brief collects the 'heavy duty' printing tasks out of the SCF loop
!> \param qs_env ...
!> \param scf_env ...
!> \param para_env ...
!> \par History
!> 03.2006 created [Joost VandeVondele]
! **************************************************************************************************
SUBROUTINE qs_scf_loop_print(qs_env, scf_env, para_env)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(qs_scf_env_type), POINTER :: scf_env
TYPE(cp_para_env_type), POINTER :: para_env
CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_loop_print', &
routineP = moduleN//':'//routineN
INTEGER :: after, handle, ic, ispin, iw
LOGICAL :: do_kpoints, omit_headers
REAL(KIND=dp) :: mo_mag_max, mo_mag_min, orthonormality
TYPE(cp_logger_type), POINTER :: logger
TYPE(dbcsr_p_type), DIMENSION(:, :), POINTER :: matrix_ks, matrix_p, matrix_s
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mo_set_p_type), DIMENSION(:), POINTER :: mos
TYPE(qs_rho_type), POINTER :: rho
TYPE(section_vals_type), POINTER :: dft_section, input, scf_section
logger => cp_get_default_logger()
CALL timeset(routineN, handle)
CALL get_qs_env(qs_env=qs_env, input=input, dft_control=dft_control, &
do_kpoints=do_kpoints)
dft_section => section_vals_get_subs_vals(input, "DFT")
scf_section => section_vals_get_subs_vals(dft_section, "SCF")
CALL section_vals_val_get(input, "DFT%PRINT%AO_MATRICES%OMIT_HEADERS", l_val=omit_headers)
DO ispin = 1, dft_control%nspins
IF (BTEST(cp_print_key_should_output(logger%iter_info, &
dft_section, "PRINT%AO_MATRICES/DENSITY"), cp_p_file)) THEN
CALL get_qs_env(qs_env, rho=rho)
CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%AO_MATRICES/DENSITY", &
extension=".Log")
CALL section_vals_val_get(dft_section, "PRINT%AO_MATRICES%NDIGITS", i_val=after)
after = MIN(MAX(after, 1), 16)
DO ic = 1, SIZE(matrix_p, 2)
CALL cp_dbcsr_write_sparse_matrix(matrix_p(ispin, ic)%matrix, 4, after, qs_env, para_env, &
output_unit=iw, omit_headers=omit_headers)
END DO
CALL cp_print_key_finished_output(iw, logger, dft_section, &
"PRINT%AO_MATRICES/DENSITY")
END IF
IF (BTEST(cp_print_key_should_output(logger%iter_info, &
dft_section, "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX"), cp_p_file)) THEN
iw = cp_print_key_unit_nr(logger, dft_section, "PRINT%AO_MATRICES/KOHN_SHAM_MATRIX", &
extension=".Log")
CALL section_vals_val_get(dft_section, "PRINT%AO_MATRICES%NDIGITS", i_val=after)
after = MIN(MAX(after, 1), 16)
CALL get_qs_env(qs_env=qs_env, matrix_ks_kp=matrix_ks)
DO ic = 1, SIZE(matrix_ks, 2)
IF (dft_control%qs_control%semi_empirical) THEN
CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, ic)%matrix, 4, after, qs_env, para_env, &
scale=evolt, output_unit=iw, omit_headers=omit_headers)
ELSE
CALL cp_dbcsr_write_sparse_matrix(matrix_ks(ispin, ic)%matrix, 4, after, qs_env, para_env, &
output_unit=iw, omit_headers=omit_headers)
END IF
END DO
CALL cp_print_key_finished_output(iw, logger, dft_section, &
"PRINT%AO_MATRICES/KOHN_SHAM_MATRIX")
END IF
ENDDO
IF (BTEST(cp_print_key_should_output(logger%iter_info, &
scf_section, "PRINT%MO_ORTHONORMALITY"), cp_p_file)) THEN
IF (do_kpoints) THEN
iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_ORTHONORMALITY", &
extension=".scfLog")
IF (iw > 0) THEN
WRITE (iw, '(T8,A)') &
" K-points: Maximum deviation from MO S-orthonormality not determined"
ENDIF
CALL cp_print_key_finished_output(iw, logger, scf_section, &
"PRINT%MO_ORTHONORMALITY")
ELSE
CALL get_qs_env(qs_env, mos=mos)
IF (scf_env%method == special_diag_method_nr) THEN
CALL calculate_orthonormality(orthonormality, mos)
ELSE
CALL get_qs_env(qs_env=qs_env, matrix_s_kp=matrix_s)
CALL calculate_orthonormality(orthonormality, mos, matrix_s(1, 1)%matrix)
END IF
iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_ORTHONORMALITY", &
extension=".scfLog")
IF (iw > 0) THEN
WRITE (iw, '(T8,A,T61,E20.4)') &
" Maximum deviation from MO S-orthonormality", orthonormality
ENDIF
CALL cp_print_key_finished_output(iw, logger, scf_section, &
"PRINT%MO_ORTHONORMALITY")
END IF
ENDIF
IF (BTEST(cp_print_key_should_output(logger%iter_info, &
scf_section, "PRINT%MO_MAGNITUDE"), cp_p_file)) THEN
IF (do_kpoints) THEN
iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_MAGNITUDE", &
extension=".scfLog")
IF (iw > 0) THEN
WRITE (iw, '(T8,A)') &
" K-points: Minimum/Maximum MO magnitude not determined"
ENDIF
CALL cp_print_key_finished_output(iw, logger, scf_section, &
"PRINT%MO_MAGNITUDE")
ELSE
CALL get_qs_env(qs_env, mos=mos)
CALL calculate_magnitude(mos, mo_mag_min, mo_mag_max)
iw = cp_print_key_unit_nr(logger, scf_section, "PRINT%MO_MAGNITUDE", &
extension=".scfLog")
IF (iw > 0) THEN
WRITE (iw, '(T8,A,T41,2E20.4)') &
" Minimum/Maximum MO magnitude ", mo_mag_min, mo_mag_max
ENDIF
CALL cp_print_key_finished_output(iw, logger, scf_section, &
"PRINT%MO_MAGNITUDE")
END IF
ENDIF
CALL timestop(handle)
END SUBROUTINE qs_scf_loop_print
! **************************************************************************************************
!> \brief writes CDFT constraint information and optionally CDFT scf loop info
!> \param output_unit where to write the information
!> \param scf_control settings of the SCF loop
!> \param scf_env the env which holds convergence data
!> \param cdft_control the env which holds information about the constraint
!> \param energy the total energy
!> \param total_steps the total number of performed SCF iterations
!> \param should_stop if the calculation should stop
!> \param outer_loop_converged logical which determines if the CDFT SCF loop converged
!> \param cdft_loop logical which determines a CDFT SCF loop is active
!> \par History
!> 12.2015 created [Nico Holmberg]
! **************************************************************************************************
SUBROUTINE qs_scf_cdft_info(output_unit, scf_control, scf_env, cdft_control, &
energy, total_steps, should_stop, outer_loop_converged, &
cdft_loop)
INTEGER :: output_unit
TYPE(scf_control_type), POINTER :: scf_control
TYPE(qs_scf_env_type), POINTER :: scf_env
TYPE(cdft_control_type), POINTER :: cdft_control
TYPE(qs_energy_type), POINTER :: energy
INTEGER :: total_steps
LOGICAL, INTENT(IN) :: should_stop, outer_loop_converged, &
cdft_loop
CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_cdft_info', &
routineP = moduleN//':'//routineN
INTEGER :: igroup
REAL(KIND=dp) :: outer_loop_eps
IF (cdft_loop) THEN
outer_loop_eps = SQRT(MAXVAL(scf_env%outer_scf%gradient(:, scf_env%outer_scf%iter_count)**2))
IF (output_unit > 0) WRITE (output_unit, '(/,T3,A,I4,A,E10.2,A,F22.10)') &
"CDFT SCF iter = ", scf_env%outer_scf%iter_count, &
" RMS gradient = ", outer_loop_eps, " energy =", energy%total
IF (outer_loop_converged) THEN
IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
"CDFT SCF loop converged in", scf_env%outer_scf%iter_count, &
" iterations or ", total_steps, " steps"
END IF
IF ((scf_env%outer_scf%iter_count > scf_control%outer_scf%max_scf .OR. should_stop) &
.AND. .NOT. outer_loop_converged) THEN
IF (output_unit > 0) WRITE (output_unit, '(T3,A,I4,A,I4,A,/)') &
"CDFT SCF loop FAILED to converge after ", &
scf_env%outer_scf%iter_count, " iterations or ", total_steps, " steps"
END IF
END IF
IF (output_unit > 0) THEN
SELECT CASE (cdft_control%type)
CASE (outer_scf_hirshfeld_constraint)
WRITE (output_unit, '(/,T3,A,T60)') &
'------------------- Hirshfeld constraint information -------------------'
CASE (outer_scf_becke_constraint)
WRITE (output_unit, '(/,T3,A,T60)') &
'--------------------- Becke constraint information ---------------------'
END SELECT
DO igroup = 1, SIZE(cdft_control%target)
IF (igroup > 1) WRITE (output_unit, '(T3,A)') ' '
WRITE (output_unit, '(T3,A,T54,(3X,I18))') &
'Atomic group :', igroup
SELECT CASE (cdft_control%constraint_type (igroup))
CASE (cdft_charge_constraint)
IF (cdft_control%is_fragment_constraint(igroup)) THEN
WRITE (output_unit, '(T3,A,T42,A)') &
'Type of constraint :', ADJUSTR('Charge density constraint (frag.)')
ELSE
WRITE (output_unit, '(T3,A,T50,A)') &
'Type of constraint :', ADJUSTR('Charge density constraint')
END IF
CASE (cdft_magnetization_constraint)
IF (cdft_control%is_fragment_constraint(igroup)) THEN
WRITE (output_unit, '(T3,A,T35,A)') &
'Type of constraint :', ADJUSTR('Magnetization density constraint (frag.)')
ELSE
WRITE (output_unit, '(T3,A,T43,A)') &
'Type of constraint :', ADJUSTR('Magnetization density constraint')
END IF
CASE (cdft_alpha_constraint)
IF (cdft_control%is_fragment_constraint(igroup)) THEN
WRITE (output_unit, '(T3,A,T38,A)') &
'Type of constraint :', ADJUSTR('Alpha spin density constraint (frag.)')
ELSE
WRITE (output_unit, '(T3,A,T46,A)') &
'Type of constraint :', ADJUSTR('Alpha spin density constraint')
END IF
CASE (cdft_beta_constraint)
IF (cdft_control%is_fragment_constraint(igroup)) THEN
WRITE (output_unit, '(T3,A,T39,A)') &
'Type of constraint :', ADJUSTR('Beta spin density constraint (frag.)')
ELSE
WRITE (output_unit, '(T3,A,T47,A)') &
'Type of constraint :', ADJUSTR('Beta spin density constraint')
END IF
CASE DEFAULT
CPABORT("Unknown constraint type.")
END SELECT
WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
'Target value of constraint :', cdft_control%target(igroup)
WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
'Current value of constraint :', cdft_control%value(igroup)
WRITE (output_unit, '(T3,A,T59,(3X,ES13.3))') &
'Deviation from target :', cdft_control%value(igroup)-cdft_control%target(igroup)
WRITE (output_unit, '(T3,A,T54,(3X,F18.12))') &
'Strength of constraint :', cdft_control%strength(igroup)
END DO
WRITE (output_unit, '(T3,A)') &
'------------------------------------------------------------------------'
END IF
END SUBROUTINE qs_scf_cdft_info
! **************************************************************************************************
!> \brief writes information about the CDFT env
!> \param output_unit where to write the information
!> \param cdft_control the CDFT env that stores information about the constraint calculation
!> \param dft_control container for Becke constraint related information
!> \par History
!> 12.2015 created [Nico Holmberg]
! **************************************************************************************************
SUBROUTINE qs_scf_cdft_initial_info(output_unit, cdft_control, dft_control)
INTEGER :: output_unit
TYPE(cdft_control_type), POINTER :: cdft_control
TYPE(dft_control_type), POINTER :: dft_control
CHARACTER(LEN=*), PARAMETER :: routineN = 'qs_scf_cdft_initial_info', &
routineP = moduleN//':'//routineN
IF (output_unit > 0) THEN
WRITE (output_unit, '(/,A)') &
" ---------------------------------- CDFT --------------------------------------"
WRITE (output_unit, '(A)') &
" Optimizing a density constraint in an external SCF loop "
WRITE (output_unit, '(A)') " "
SELECT CASE (cdft_control%constraint_control%optimizer)
CASE (outer_scf_optimizer_sd)
WRITE (output_unit, '(A)') &
" Minimizer : SD : steepest descent"
CASE (outer_scf_optimizer_diis)
WRITE (output_unit, '(A)') &
" Minimizer : DIIS : direct inversion"
WRITE (output_unit, '(A)') &
" in the iterative subspace"
WRITE (output_unit, '(A,I3,A)') &
" using ", &
cdft_control%constraint_control%diis_buffer_length, " DIIS vectors"
CASE (outer_scf_optimizer_bisect)
WRITE (output_unit, '(A)') &
" Minimizer : BISECT : gradient bisection"
WRITE (output_unit, '(A,I3)') &
" using a trust count of", &
cdft_control%constraint_control%bisect_trust_count
CASE (outer_scf_optimizer_broyden, outer_scf_optimizer_newton, &
outer_scf_optimizer_newton_ls)
CALL cdft_opt_type_write(cdft_control%constraint_control%cdft_opt_control, &
cdft_control%constraint_control%optimizer, output_unit)
CASE (outer_scf_optimizer_secant)
WRITE (output_unit, '(A)') " Minimizer : Secant"
CASE DEFAULT
CPABORT("")
END SELECT
WRITE (output_unit, '(A)') " "
SELECT CASE (cdft_control%type)
CASE (outer_scf_hirshfeld_constraint)
WRITE (output_unit, '(A)') " Type of constraint : Hirshfeld"
CASE (outer_scf_becke_constraint)
WRITE (output_unit, '(A)') " Type of constraint : Becke"
WRITE (output_unit, '(A,I8)') " Number of constraints :", SIZE(dft_control%qs_control%becke_control%group)
WRITE (output_unit, '(A)') " "
SELECT CASE (dft_control%qs_control%becke_control%cutoff_type)
CASE (becke_cutoff_global)
WRITE (output_unit, '(A,F8.3,A)') &
" Cutoff for partitioning :", cp_unit_from_cp2k(dft_control%qs_control%becke_control%rglobal, &
"angstrom"), " angstrom"
CASE (becke_cutoff_element)
WRITE (output_unit, '(A)') &
" Using element specific cutoffs for partitioning"
END SELECT
WRITE (output_unit, '(A,L7)') &
" Skipping distant gpoints: ", dft_control%qs_control%becke_control%should_skip
WRITE (output_unit, '(A,L7)') &
" Precompute gradients : ", dft_control%qs_control%becke_control%in_memory
WRITE (output_unit, '(A,L7)') &
" Using fragment densities: ", dft_control%qs_control%becke_control%fragment_density
WRITE (output_unit, '(A)') " "
WRITE (output_unit, '(A,L7)') &
" Reusing preconditioner : ", dft_control%qs_control%cdft_control%reuse_precond
IF (dft_control%qs_control%cdft_control%reuse_precond) THEN
WRITE (output_unit, '(A,I3,A,I3,A)') &
" using old preconditioner for upto ", &
cdft_control%max_reuse, " subsequent CDFT SCF"
WRITE (output_unit, '(A,I3,A,I3,A)') &
" iterations if the relevant loop converged in less than ", &
cdft_control%precond_freq, " steps"
END IF
WRITE (output_unit, '(A)') " "
IF (dft_control%qs_control%becke_control%atomic_charges) &
WRITE (output_unit, '(A)') &
" Calculating atomic Becke charges"
IF (dft_control%qs_control%becke_control%adjust) &
WRITE (output_unit, '(A)') &
" Using atomic radii to generate a heteronuclear charge partitioning"
WRITE (output_unit, '(A)') " "
IF (.NOT. dft_control%qs_control%becke_control%cavity_confine) THEN
WRITE (output_unit, '(A)') &
" No confinement is active"
ELSE
WRITE (output_unit, '(A)') " Confinement using a Gaussian shaped cavity is active"
SELECT CASE (dft_control%qs_control%becke_control%cavity_shape)
CASE (radius_single)
WRITE (output_unit, '(A,F8.4, A)') &
" Type of Gaussian : Fixed radius: ", &
cp_unit_from_cp2k(dft_control%qs_control%becke_control%rcavity, "angstrom"), " angstrom"
CASE (radius_covalent)
WRITE (output_unit, '(A)') &
" Type of Gaussian : Covalent radius "
CASE (radius_vdw)
WRITE (output_unit, '(A)') &
" Type of Gaussian : vdW radius "
CASE (radius_user)
WRITE (output_unit, '(A)') &
" Type of Gaussian : User radius "
END SELECT
WRITE (output_unit, '(A,ES12.4)') &
" Cavity threshold : ", dft_control%qs_control%becke_control%eps_cavity
END IF
END SELECT
WRITE (output_unit, '(/,A)') &
" ---------------------------------- CDFT --------------------------------------"
END IF
END SUBROUTINE qs_scf_cdft_initial_info
END MODULE qs_scf_output
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