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se_fock_matrix.F
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se_fock_matrix.F
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!--------------------------------------------------------------------------------------------------!
! 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 Calculation of the Fock matrix for SE methods
!> \author JGH and TLAINO
!> \par History
!> Teodoro Laino (04.2008) [tlaino] - University of Zurich : d-orbitals
!> Teodoro Laino (09.2008) [tlaino] - University of Zurich : Speed-up
!> Teodoro Laino (09.2008) [tlaino] - University of Zurich : Periodic SE
!> Teodoro Laino (05.2009) [tlaino] - Split and module reorganization
! **************************************************************************************************
MODULE se_fock_matrix
USE atomic_kind_types, ONLY: atomic_kind_type
USE atprop_types, ONLY: atprop_array_init,&
atprop_type
USE cp_control_types, ONLY: dft_control_type,&
semi_empirical_control_type
USE cp_dbcsr_api, ONLY: dbcsr_add,&
dbcsr_copy,&
dbcsr_dot,&
dbcsr_get_info,&
dbcsr_multiply,&
dbcsr_p_type,&
dbcsr_type
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_type
USE cp_output_handling, ONLY: cp_print_key_finished_output,&
cp_print_key_unit_nr
USE input_constants, ONLY: &
do_method_am1, do_method_mndo, do_method_mndod, do_method_pdg, do_method_pm3, &
do_method_pm6, do_method_pm6fm, do_method_pnnl, do_method_rm1
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type
USE kinds, ONLY: dp
USE message_passing, ONLY: mp_para_env_type
USE particle_types, ONLY: particle_type
USE qs_energy_types, ONLY: qs_energy_type
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_ks_types, ONLY: qs_ks_env_type
USE qs_mo_types, ONLY: get_mo_set,&
mo_set_type
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_type
USE se_fock_matrix_coulomb, ONLY: build_fock_matrix_coul_lr_r3,&
build_fock_matrix_coulomb,&
build_fock_matrix_coulomb_lr
USE se_fock_matrix_dbg, ONLY: dbg_energy_coulomb_lr
USE se_fock_matrix_exchange, ONLY: build_fock_matrix_exchange
USE semi_empirical_store_int_types, ONLY: semi_empirical_si_finalize,&
semi_empirical_si_initialize,&
semi_empirical_si_type
#include "./base/base_uses.f90"
IMPLICIT NONE
PRIVATE
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'se_fock_matrix'
LOGICAL, PARAMETER, PRIVATE :: debug_this_module = .FALSE.
LOGICAL, PARAMETER, PRIVATE :: debug_energy_coulomb_lr = .FALSE.
PUBLIC :: build_se_fock_matrix
CONTAINS
! **************************************************************************************************
!> \brief Construction of the Fock matrix for NDDO methods
!> \param qs_env ...
!> \param calculate_forces ...
!> \param just_energy ...
!> \par History
!> - Teodoro Laino [tlaino] (05.2009) - Split and module reorganization
!> \author JGH
! **************************************************************************************************
SUBROUTINE build_se_fock_matrix(qs_env, calculate_forces, just_energy)
TYPE(qs_environment_type), POINTER :: qs_env
LOGICAL, INTENT(in) :: calculate_forces, just_energy
CHARACTER(len=*), PARAMETER :: routineN = 'build_se_fock_matrix'
INTEGER :: handle, ispin, natom, ncol_global, &
nspins, output_unit
LOGICAL :: s_mstruct_changed
REAL(KIND=dp) :: ecoul, qmmm_el
REAL(KIND=dp), DIMENSION(:), POINTER :: occupation_numbers
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(atprop_type), POINTER :: atprop
TYPE(cp_logger_type), POINTER :: logger
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: ks_matrix, matrix_h, matrix_p, mo_derivs
TYPE(dbcsr_type), POINTER :: mo_coeff
TYPE(dft_control_type), POINTER :: dft_control
TYPE(mo_set_type), DIMENSION(:), POINTER :: mo_array
TYPE(mp_para_env_type), POINTER :: para_env
TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
TYPE(qs_energy_type), POINTER :: energy
TYPE(qs_ks_env_type), POINTER :: ks_env
TYPE(qs_rho_type), POINTER :: rho
TYPE(section_vals_type), POINTER :: scf_section
TYPE(semi_empirical_control_type), POINTER :: se_control
TYPE(semi_empirical_si_type), POINTER :: store_int_env
CALL timeset(routineN, handle)
NULLIFY (matrix_h, dft_control, logger, scf_section, store_int_env, se_control)
NULLIFY (atomic_kind_set, atprop)
NULLIFY (ks_env, ks_matrix, rho, energy)
logger => cp_get_default_logger()
CPASSERT(ASSOCIATED(qs_env))
CALL get_qs_env(qs_env, &
dft_control=dft_control, &
matrix_h=matrix_h, &
para_env=para_env, &
se_store_int_env=store_int_env, &
atprop=atprop, &
atomic_kind_set=atomic_kind_set, &
s_mstruct_changed=s_mstruct_changed, &
ks_env=ks_env, &
matrix_ks=ks_matrix, &
rho=rho, &
energy=energy)
SELECT CASE (dft_control%qs_control%method_id)
CASE DEFAULT
! Abort if the parameterization is an unknown one..
CPABORT("Fock Matrix not available for the chosen parameterization! ")
CASE (do_method_am1, do_method_rm1, do_method_mndo, do_method_pdg, &
do_method_pm3, do_method_pm6, do_method_pm6fm, do_method_mndod, do_method_pnnl)
! Check for properly allocation of Matrixes
nspins = dft_control%nspins
CPASSERT(((nspins >= 1) .AND. (nspins <= 2)))
CPASSERT(ASSOCIATED(matrix_h))
CPASSERT(ASSOCIATED(rho))
CPASSERT(SIZE(ks_matrix) > 0)
se_control => dft_control%qs_control%se_control
scf_section => section_vals_get_subs_vals(qs_env%input, "DFT%SCF")
CALL qs_rho_get(rho, rho_ao=matrix_p)
energy%qmmm_el = 0.0_dp
energy%total = 0.0_dp
DO ispin = 1, nspins
! Copy the core matrix into the fock matrix
CALL dbcsr_copy(ks_matrix(ispin)%matrix, matrix_h(1)%matrix)
END DO
! WRITE ( *, * ) 'KS_ENV%s_mstruct_changed', ks_env%s_mstruct_changed
IF (atprop%energy) THEN
CALL get_qs_env(qs_env=qs_env, particle_set=particle_set)
natom = SIZE(particle_set)
CALL atprop_array_init(atprop%atecoul, natom)
END IF
! Compute Exchange and Coulomb terms
CALL semi_empirical_si_initialize(store_int_env, s_mstruct_changed)
CALL build_fock_matrix_exchange(qs_env, ks_matrix, matrix_p, calculate_forces, &
store_int_env)
CALL build_fock_matrix_coulomb(qs_env, ks_matrix, matrix_p, energy, calculate_forces, &
store_int_env)
! Debug statements for Long-Range
IF (debug_energy_coulomb_lr .AND. se_control%do_ewald) THEN
CALL dbg_energy_coulomb_lr(energy, ks_matrix, nspins, qs_env, matrix_p, &
calculate_forces, store_int_env)
END IF
! Long Range Electrostatic
IF (se_control%do_ewald) THEN
! Evaluate Coulomb Long-Range
CALL build_fock_matrix_coulomb_lr(qs_env, ks_matrix, matrix_p, energy, calculate_forces, &
store_int_env)
! Possibly handle the slowly convergent term 1/R^3
IF (se_control%do_ewald_r3) THEN
CALL build_fock_matrix_coul_lr_r3(qs_env, ks_matrix, matrix_p, energy, &
calculate_forces)
END IF
END IF
CALL semi_empirical_si_finalize(store_int_env, s_mstruct_changed)
IF (atprop%energy) THEN
atprop%atecoul = 0.5_dp*atprop%atecoul
END IF
! Compute the Hartree energy
! NOTE: If we are performing SCP-NDDO, ks_matrix contains coulomb piece from SCP.
DO ispin = 1, nspins
CALL dbcsr_dot(ks_matrix(ispin)%matrix, matrix_p(ispin)%matrix, ecoul)
energy%hartree = energy%hartree + ecoul
END DO
! WRITE ( *, * ) 'AFTER Hartree', ecoul, energy%hartree
! CALL build_fock_matrix_ph(qs_env,ks_matrix)
! QM/MM
IF (qs_env%qmmm) THEN
DO ispin = 1, nspins
! If QM/MM sumup the 1el Hamiltonian
CALL dbcsr_add(ks_matrix(ispin)%matrix, qs_env%ks_qmmm_env%matrix_h(1)%matrix, &
1.0_dp, 1.0_dp)
! Compute QM/MM Energy
CALL dbcsr_dot(qs_env%ks_qmmm_env%matrix_h(1)%matrix, &
matrix_p(ispin)%matrix, qmmm_el)
energy%qmmm_el = energy%qmmm_el + qmmm_el
END DO
END IF
! WRITE ( *, * ) ' before TOTAL', energy%total
! Collect all the energy terms
energy%mulliken = 0.0_dp
energy%exc = 0.0_dp
energy%total = energy%total + energy%core + &
energy%core_overlap + &
0.5_dp*energy%hartree + &
energy%qmmm_el + &
energy%dispersion + &
energy%mulliken
! WRITE ( *, * ) ' AFTER TOTAL', energy%total
output_unit = cp_print_key_unit_nr(logger, scf_section, "PRINT%DETAILED_ENERGY", &
extension=".scfLog")
IF (output_unit > 0) THEN
WRITE (UNIT=output_unit, FMT="(/,(T3,A,T60,F20.10))") &
"Core Hamiltonian energy: ", energy%core, &
"Two-electron integral energy: ", energy%hartree
IF (qs_env%qmmm) THEN
WRITE (UNIT=output_unit, FMT="(T3,A,T60,F20.10)") &
"QM/MM Electrostatic energy: ", energy%qmmm_el
END IF
END IF
CALL cp_print_key_finished_output(output_unit, logger, scf_section, &
"PRINT%DETAILED_ENERGY")
! Here we compute dE/dC if needed. Assumes dE/dC is H_{ks}C (plus occupation numbers)
IF (qs_env%requires_mo_derivs .AND. .NOT. just_energy) THEN
CALL get_qs_env(qs_env, mo_derivs=mo_derivs, mos=mo_array)
DO ispin = 1, SIZE(mo_derivs)
CALL get_mo_set(mo_set=mo_array(ispin), &
mo_coeff_b=mo_coeff, occupation_numbers=occupation_numbers)
IF (.NOT. mo_array(ispin)%use_mo_coeff_b) THEN
CPABORT("")
END IF
CALL dbcsr_get_info(mo_coeff, nfullcols_total=ncol_global)
CALL dbcsr_multiply('n', 'n', 1.0_dp, ks_matrix(ispin)%matrix, mo_coeff, &
0.0_dp, mo_derivs(ispin)%matrix)
END DO
END IF
END SELECT
CALL timestop(handle)
END SUBROUTINE build_se_fock_matrix
END MODULE se_fock_matrix