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EC| Variational Density-Corrected DFT (DFT) (#2322)

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* EC| Density-corrected DFT (DC-DFT), Forces, and stress tensor up to metaGGA XC-
functionals in ground-state and correction calculation

* EC| Allow for HFX-ADMM in AO-based linear response solver

* EC| Add DC-DFT regtets and extend Harris functional regtests

DC-DFT:

* Add regtests for DC-DFT forces and stress tensor for GGA / mGGA / Hybrids / HFX / HFX-ADMM with and without XC correction

Harris:
* Stress tensor for metaGGA / Hybrids / HFX / HFX-ADMM with and without XC correction

* Modify existing regtest for metaGGA Harris functional to include stress tensor and test of AO response solver
This commit is contained in:
fbelle 2022-10-05 14:31:40 +02:00 • committed by GitHub
parent 454c28448a
commit eb72e4cedd
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75 changed files with 5215 additions and 593 deletions
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33
src/ec_efield_local.F
View file

@ -25,10 +25,13 @@ MODULE ec_efield_local
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: dbcsr_add,&
dbcsr_copy,&
dbcsr_dot,&
dbcsr_get_block_p,&
dbcsr_p_type,&
dbcsr_set
USE ec_env_types, ONLY: energy_correction_type
USE input_constants, ONLY: ec_functional_dc,&
ec_functional_harris
USE kinds, ONLY: dp
USE orbital_pointers, ONLY: ncoset
USE particle_types, ONLY: particle_type
@ -48,6 +51,8 @@ MODULE ec_efield_local
USE qs_period_efield_types, ONLY: efield_berry_type,&
init_efield_matrices,&
set_efield_matrices
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_type
#include "./base/base_uses.f90"
IMPLICIT NONE
@ -160,7 +165,7 @@ CONTAINS
npgfb, nsgfa, nsgfb
INTEGER, DIMENSION(:, :), POINTER :: first_sgfa, first_sgfb
LOGICAL :: found, trans
REAL(dp) :: charge, dab, fdir
REAL(dp) :: charge, dab, ener_field, fdir, tmp
REAL(dp), DIMENSION(3) :: ci, fieldpol, ra, rab, rac, rbc, ria
REAL(dp), DIMENSION(3, 3) :: forcea, forceb
REAL(dp), DIMENSION(:, :), POINTER :: p_block_a, p_block_b, pblock, pmat, work
@ -169,7 +174,7 @@ CONTAINS
TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
TYPE(cell_type), POINTER :: cell
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_ks
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: dipmat, matrix_ks, matrix_p
TYPE(dft_control_type), POINTER :: dft_control
TYPE(efield_berry_type), POINTER :: efield
TYPE(gto_basis_set_p_type), DIMENSION(:), POINTER :: basis_set_list
@ -183,6 +188,9 @@ CONTAINS
TYPE(qs_force_type), DIMENSION(:), POINTER :: force
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(qs_kind_type), POINTER :: qs_kind
TYPE(qs_rho_type), POINTER :: rho
!
CALL timeset(routineN, handle)
@ -230,6 +238,27 @@ CONTAINS
alpha_scalar=1.0_dp, beta_scalar=fieldpol(idir))
END DO
END DO
! Handling of electronic efield energy contribution
! Harris functional: Part of band structure energy T[P_out*F_KS]
! DC-DFT : needs to be added here
SELECT CASE (ec_env%energy_functional)
CASE (ec_functional_harris)
CASE (ec_functional_dc)
! Energy
NULLIFY (rho, matrix_p)
CALL get_qs_env(qs_env=qs_env, rho=rho)
CALL qs_rho_get(rho, rho_ao=matrix_p)
DO ispin = 1, SIZE(matrix_p)
DO idir = 1, 3
CALL dbcsr_dot(matrix_p(ispin)%matrix, dipmat(idir)%matrix, tmp)
ener_field = ener_field + fieldpol(idir)*tmp
END DO
END DO
ec_env%efield_elec = ener_field
CASE DEFAULT
CPABORT("unknown energy correction")
END SELECT
END IF
! forces from the efield contribution

5
src/ec_env_types.F
View file

@ -70,8 +70,9 @@ MODULE ec_env_types
INTEGER :: mao_iolevel
! energy components
REAL(KIND=dp) :: etotal
REAL(KIND=dp) :: eband, exc, ehartree, vhxc
REAL(KIND=dp) :: edispersion, efield_nuclear
REAL(KIND=dp) :: eband, ecore, exc, ehartree, vhxc
REAL(KIND=dp) :: edispersion, efield_elec, &
efield_nuclear, exc_aux_fit
! forces
TYPE(qs_force_type), DIMENSION(:), POINTER :: force => Null()
! full neighbor lists and corresponding task list

252
src/ec_environment.F
View file

@ -30,11 +30,12 @@ MODULE ec_environment
USE dm_ls_scf_types, ONLY: ls_scf_env_type
USE ec_env_types, ONLY: energy_correction_type
USE input_constants, ONLY: &
ec_diagonalization, ec_functional_harris, ec_matrix_sign, ec_matrix_tc2, ec_matrix_trs4, &
ec_ot_atomic, ec_ot_diag, ec_ot_gs, kg_cholesky, ls_cluster_atomic, ls_cluster_molecular, &
ls_s_inversion_hotelling, ls_s_inversion_none, ls_s_inversion_sign_sqrt, &
ls_s_preconditioner_atomic, ls_s_preconditioner_molecular, ls_s_preconditioner_none, &
ls_s_sqrt_ns, ls_s_sqrt_proot, xc_vdw_fun_nonloc, xc_vdw_fun_pairpot
ec_diagonalization, ec_functional_dc, ec_functional_harris, ec_matrix_sign, ec_matrix_tc2, &
ec_matrix_trs4, ec_ot_atomic, ec_ot_diag, ec_ot_gs, kg_cholesky, ls_cluster_atomic, &
ls_cluster_molecular, ls_s_inversion_hotelling, ls_s_inversion_none, &
ls_s_inversion_sign_sqrt, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular, &
ls_s_preconditioner_none, ls_s_sqrt_ns, ls_s_sqrt_proot, xc_vdw_fun_nonloc, &
xc_vdw_fun_pairpot
USE input_cp2k_check, ONLY: xc_functionals_expand
USE input_section_types, ONLY: section_get_ival,&
section_vals_get,&
@ -76,10 +77,10 @@ CONTAINS
! **************************************************************************************************
!> \brief Allocates and intitializes ec_env
!> \param qs_env ...
!> \param ec_env the object to create
!> \param dft_section ...
!> \param ec_section Parameters for the energy correction and method to solve it
!> \param qs_env The QS environment
!> \param ec_env The energy correction environment (the object to create)
!> \param dft_section The DFT section
!> \param ec_section The energy correction input section
!> \par History
!> 2019.09 created
!> \author JGH
@ -97,11 +98,11 @@ CONTAINS
END SUBROUTINE ec_env_create
! **************************************************************************************************
!> \brief Initializes ec_env
!> \param qs_env ...
!> \param ec_env ...
!> \param dft_section ...
!> \param ec_section Parameters for the energy correction and method to solve it
!> \brief Initializes energy correction environment
!> \param qs_env The QS environment
!> \param ec_env The energy correction environment
!> \param dft_section The DFT section
!> \param ec_section The energy correction input section
!> \par History
!> 2019.09 created
!> \author JGH
@ -246,10 +247,30 @@ CONTAINS
!
CALL get_qs_kind_set(qs_kind_set, maxlgto=maxlgto, basis_type="HARRIS")
CALL init_orbital_pointers(maxlgto + 1)
!
! Density-corrected DFT must be performed with the same basis as ground-state
CALL uppercase(ec_env%basis)
! Basis may only differ from ground-state if explicitly added
IF (ec_env%energy_functional == ec_functional_dc .AND. ec_env%basis == "HARRIS") THEN
DO ikind = 1, nkind
qs_kind => qs_kind_set(ikind)
! Basis sets of ground-state
CALL get_qs_kind(qs_kind=qs_kind, basis_set=basis_set, basis_type="ORB")
! Basis sets of energy correction
CALL get_qs_kind(qs_kind=qs_kind, basis_set=harris_basis, basis_type="HARRIS")
IF (basis_set%name .NE. harris_basis%name) THEN
CPABORT("DC-DFT: Correction and ground state need to use the same basis")
END IF
END DO
END IF
!
! set functional
SELECT CASE (ec_env%energy_functional)
CASE (ec_functional_harris)
ec_env%ec_name = "Harris"
CASE (ec_functional_dc)
ec_env%ec_name = "DC-DFT"
CASE DEFAULT
CPABORT("unknown energy correction")
END SELECT
@ -429,8 +450,8 @@ CONTAINS
END SUBROUTINE ec_ls_create
! **************************************************************************************************
!> \brief Initializes linear scaling environment for LS based solver of
!> Harris energy functional and parses input section
!> \brief Print out the energy correction input section
!>
!> \param ec_env ...
!> \param unit_nr ...
!> \par History
@ -451,119 +472,134 @@ CONTAINS
WRITE (unit_nr, '(T2,A)') &
"!"//REPEAT("-", 29)//" Energy Correction "//REPEAT("-", 29)//"!"
! Algorithm
SELECT CASE (ec_env%ks_solver)
CASE (ec_diagonalization)
WRITE (unit_nr, '(T2,A,T61,A20)') "Algorithm: ", "DIAGONALIZATION"
CASE (ec_ot_diag)
WRITE (unit_nr, '(T2,A,T61,A20)') "Algorithm: ", "OT DIAGONALIZATION"
CASE (ec_matrix_sign)
WRITE (unit_nr, '(T2,A,T61,A20)') "Algorithm: ", "MATRIX_SIGN"
CASE (ec_matrix_trs4)
WRITE (unit_nr, '(T2,A,T61,A20)') "Algorithm: ", "TRS4"
CALL cite_reference(Niklasson2003)
CASE (ec_matrix_tc2)
WRITE (unit_nr, '(T2,A,T61,A20)') "Algorithm: ", "TC2"
CALL cite_reference(Niklasson2014)
! Type of energy correction
SELECT CASE (ec_env%energy_functional)
CASE (ec_functional_harris)
WRITE (unit_nr, '(T2,A,T61,A20)') "Energy Correction: ", "HARRIS FUNCTIONAL"
CASE (ec_functional_dc)
WRITE (unit_nr, '(T2,A,T61,A20)') "Energy Correction: ", "DC-DFT"
END SELECT
WRITE (unit_nr, '()')
! Harris functional parameters
! Energy correction parameters
WRITE (unit_nr, '(T2,A,T61,E20.3)') "eps_default:", ec_env%eps_default
CALL uppercase(ec_env%basis)
SELECT CASE (ec_env%basis)
CASE ("ORBITAL")
WRITE (unit_nr, '(T2,A,T61,A20)') "Harris basis: ", "ORBITAL"
WRITE (unit_nr, '(T2,A,T61,A20)') "EC basis: ", "ORBITAL"
CASE ("PRIMITIVE")
WRITE (unit_nr, '(T2,A,T61,A20)') "Harris basis: ", "PRIMITIVE"
WRITE (unit_nr, '(T2,A,T61,A20)') "EC basis: ", "PRIMITIVE"
CASE ("HARRIS")
WRITE (unit_nr, '(T2,A,T61,A20)') "Harris Basis: ", "HARRIS"
WRITE (unit_nr, '(T2,A,T61,A20)') "EC Basis: ", "HARRIS"
END SELECT
WRITE (unit_nr, '()')
! MAO
IF (ec_env%mao) THEN
WRITE (unit_nr, '(T2,A,T61,L20)') "MAO:", ec_env%mao
WRITE (unit_nr, '(T2,A,T61,I20)') "MAO_MAX_ITER:", ec_env%mao_max_iter
WRITE (unit_nr, '(T2,A,T61,E20.3)') "MAO_EPS_GRAD:", ec_env%mao_eps_grad
WRITE (unit_nr, '()')
END IF
! Parameters depending on chosen algorithm to solve Harris functional
IF (.NOT. ec_env%use_ls_solver) THEN
WRITE (unit_nr, '(T2,A)') "MO Solver"
WRITE (unit_nr, '()')
! Parameters for Harris functional solver
IF (ec_env%energy_functional == ec_functional_harris) THEN
! Algorithm
SELECT CASE (ec_env%ks_solver)
CASE (ec_diagonalization)
SELECT CASE (ec_env%factorization)
CASE (kg_cholesky)
WRITE (unit_nr, '(T2,A,T61,A20)') "Factorization: ", "CHOLESKY"
END SELECT
WRITE (unit_nr, '(T2,A,T61,A20)') "Algorithm: ", "DIAGONALIZATION"
CASE (ec_ot_diag)
! OT Diagonalization
! Initial guess : 1) block diagonal initial guess
! 2) GS-density matrix (might require trafo if basis diff)
SELECT CASE (ec_env%ec_initial_guess)
CASE (ec_ot_atomic)
WRITE (unit_nr, '(T2,A,T61,A20)') "OT Diag initial guess: ", "ATOMIC"
CASE (ec_ot_gs)
WRITE (unit_nr, '(T2,A,T61,A20)') "OT Diag initial guess: ", "GROUND STATE DM"
END SELECT
CASE DEFAULT
CPABORT("Unknown Diagonalization algorithm for Harris functional")
WRITE (unit_nr, '(T2,A,T61,A20)') "Algorithm: ", "OT DIAGONALIZATION"
CASE (ec_matrix_sign)
WRITE (unit_nr, '(T2,A,T61,A20)') "Algorithm: ", "MATRIX_SIGN"
CASE (ec_matrix_trs4)
WRITE (unit_nr, '(T2,A,T61,A20)') "Algorithm: ", "TRS4"
CALL cite_reference(Niklasson2003)
CASE (ec_matrix_tc2)
WRITE (unit_nr, '(T2,A,T61,A20)') "Algorithm: ", "TC2"
CALL cite_reference(Niklasson2014)
END SELECT
ELSE
WRITE (unit_nr, '(T2,A)') "AO Solver"
WRITE (unit_nr, '()')
ls_env => ec_env%ls_env
WRITE (unit_nr, '(T2,A,T61,E20.3)') "eps_filter:", ls_env%eps_filter
WRITE (unit_nr, '(T2,A,T61,L20)') "fixed chemical potential (mu)", ls_env%fixed_mu
WRITE (unit_nr, '(T2,A,T61,L20)') "Computing inv(S):", ls_env%needs_s_inv
WRITE (unit_nr, '(T2,A,T61,L20)') "Computing sqrt(S):", ls_env%use_s_sqrt
WRITE (unit_nr, '(T2,A,T61,L20)') "Computing S preconditioner ", ls_env%has_s_preconditioner
WRITE (unit_nr, '(T2,A,T61,L20)') "has unit metric:", ls_env%has_unit_metric
WRITE (unit_nr, '(T2,A,T61,L20)') "Use single precision matrices", &
ls_env%ls_mstruct%single_precision
IF (ls_env%use_s_sqrt) THEN
SELECT CASE (ls_env%s_sqrt_method)
CASE (ls_s_sqrt_ns)
WRITE (unit_nr, '(T2,A,T61,A20)') "S sqrt method:", "NEWTONSCHULZ"
CASE (ls_s_sqrt_proot)
WRITE (unit_nr, '(T2,A,T61,A20)') "S sqrt method:", "PROOT"
CASE DEFAULT
CPABORT("Unknown sqrt method.")
END SELECT
WRITE (unit_nr, '(T2,A,T61,I20)') "S sqrt order:", ls_env%s_sqrt_order
! MAO
IF (ec_env%mao) THEN
WRITE (unit_nr, '(T2,A,T61,L20)') "MAO:", ec_env%mao
WRITE (unit_nr, '(T2,A,T61,L20)') "MAO_IOLEVEL:", ec_env%mao_iolevel
WRITE (unit_nr, '(T2,A,T61,I20)') "MAO_MAX_ITER:", ec_env%mao_max_iter
WRITE (unit_nr, '(T2,A,T61,E20.3)') "MAO_EPS_GRAD:", ec_env%mao_eps_grad
WRITE (unit_nr, '(T2,A,T61,E20.3)') "MAO_EPS1:", ec_env%mao_eps1
WRITE (unit_nr, '()')
END IF
SELECT CASE (ls_env%s_preconditioner_type)
CASE (ls_s_preconditioner_none)
WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "NONE"
CASE (ls_s_preconditioner_atomic)
WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "ATOMIC"
CASE (ls_s_preconditioner_molecular)
WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "MOLECULAR"
END SELECT
! Parameters for linear response solver
IF (.NOT. ec_env%use_ls_solver) THEN
SELECT CASE (ls_env%ls_mstruct%cluster_type)
CASE (ls_cluster_atomic)
WRITE (unit_nr, '(T2,A,T61,A20)') "Cluster type", ADJUSTR("ATOMIC")
CASE (ls_cluster_molecular)
WRITE (unit_nr, '(T2,A,T61,A20)') "Cluster type", ADJUSTR("MOLECULAR")
CASE DEFAULT
CPABORT("Unknown cluster type")
END SELECT
WRITE (unit_nr, '(T2,A)') "MO Solver"
WRITE (unit_nr, '()')
SELECT CASE (ec_env%ks_solver)
CASE (ec_diagonalization)
SELECT CASE (ec_env%factorization)
CASE (kg_cholesky)
WRITE (unit_nr, '(T2,A,T61,A20)') "Factorization: ", "CHOLESKY"
END SELECT
CASE (ec_ot_diag)
! OT Diagonalization
! Initial guess : 1) block diagonal initial guess
! 2) GS-density matrix (might require trafo if basis diff)
SELECT CASE (ec_env%ec_initial_guess)
CASE (ec_ot_atomic)
WRITE (unit_nr, '(T2,A,T61,A20)') "OT Diag initial guess: ", "ATOMIC"
CASE (ec_ot_gs)
WRITE (unit_nr, '(T2,A,T61,A20)') "OT Diag initial guess: ", "GROUND STATE DM"
END SELECT
CASE DEFAULT
CPABORT("Unknown Diagonalization algorithm for Harris functional")
END SELECT
ELSE
WRITE (unit_nr, '(T2,A)') "AO Solver"
WRITE (unit_nr, '()')
ls_env => ec_env%ls_env
WRITE (unit_nr, '(T2,A,T61,E20.3)') "eps_filter:", ls_env%eps_filter
WRITE (unit_nr, '(T2,A,T61,L20)') "fixed chemical potential (mu)", ls_env%fixed_mu
WRITE (unit_nr, '(T2,A,T61,L20)') "Computing inv(S):", ls_env%needs_s_inv
WRITE (unit_nr, '(T2,A,T61,L20)') "Computing sqrt(S):", ls_env%use_s_sqrt
WRITE (unit_nr, '(T2,A,T61,L20)') "Computing S preconditioner ", ls_env%has_s_preconditioner
WRITE (unit_nr, '(T2,A,T61,L20)') "Use single precision matrices", &
ls_env%ls_mstruct%single_precision
IF (ls_env%use_s_sqrt) THEN
SELECT CASE (ls_env%s_sqrt_method)
CASE (ls_s_sqrt_ns)
WRITE (unit_nr, '(T2,A,T61,A20)') "S sqrt method:", "NEWTONSCHULZ"
CASE (ls_s_sqrt_proot)
WRITE (unit_nr, '(T2,A,T61,A20)') "S sqrt method:", "PROOT"
CASE DEFAULT
CPABORT("Unknown sqrt method.")
END SELECT
WRITE (unit_nr, '(T2,A,T61,I20)') "S sqrt order:", ls_env%s_sqrt_order
END IF
SELECT CASE (ls_env%s_preconditioner_type)
CASE (ls_s_preconditioner_none)
WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "NONE"
CASE (ls_s_preconditioner_atomic)
WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "ATOMIC"
CASE (ls_s_preconditioner_molecular)
WRITE (unit_nr, '(T2,A,T61,A20)') "S preconditioner type ", "MOLECULAR"
END SELECT
SELECT CASE (ls_env%ls_mstruct%cluster_type)
CASE (ls_cluster_atomic)
WRITE (unit_nr, '(T2,A,T61,A20)') "Cluster type", ADJUSTR("ATOMIC")
CASE (ls_cluster_molecular)
WRITE (unit_nr, '(T2,A,T61,A20)') "Cluster type", ADJUSTR("MOLECULAR")
CASE DEFAULT
CPABORT("Unknown cluster type")
END SELECT
END IF
END IF

2
src/ec_methods.F
View file

@ -120,7 +120,7 @@ CONTAINS
! folding of second deriv with density in rho1_set
CALL xc_calc_2nd_deriv(v_xc=vxc, & ! XC-potential, rho-dependent
v_xc_tau=vxc_tau, & ! XC-potential, tau-dependent
v_xc_tau=vxc_tau, & ! XC-potential, tau-dependent
deriv_set=deriv_set, & ! deriv of xc-potential
rho_set=rho_set, & ! density at which deriv are calculated
rho1_r=rho1_r, & ! density with which to fold

183
src/ec_orth_solver.F
View file

@ -6,34 +6,33 @@
!--------------------------------------------------------------------------------------------------!
! **************************************************************************************************
!> \brief AO-based conjugate-graadient response solver routines
!> \brief AO-based conjugate-gradient response solver routines
!>
!>
!> \date 09.2019
!> \author Fabian Belleflamme
! **************************************************************************************************
MODULE ec_orth_solver
USE admm_types, ONLY: admm_type,&
get_admm_env
USE cp_control_types, ONLY: dft_control_type
USE cp_dbcsr_operations, ONLY: dbcsr_allocate_matrix_set,&
dbcsr_deallocate_matrix_set
USE cp_external_control, ONLY: external_control
USE cp_log_handling, ONLY: cp_get_default_logger,&
cp_logger_get_default_unit_nr,&
cp_logger_type
USE cp_para_types, ONLY: cp_para_env_type
USE dbcsr_api, ONLY: &
dbcsr_add, dbcsr_add_on_diag, dbcsr_checksum, dbcsr_copy, dbcsr_create, &
dbcsr_desymmetrize, dbcsr_dot, dbcsr_filter, dbcsr_finalize, dbcsr_get_info, &
dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_transposed, dbcsr_type, &
dbcsr_type_no_symmetry
dbcsr_multiply, dbcsr_p_type, dbcsr_release, dbcsr_scale, dbcsr_set, dbcsr_transposed, &
dbcsr_type, dbcsr_type_no_symmetry
USE ec_methods, ONLY: create_kernel
USE input_constants, ONLY: kg_tnadd_embed,&
USE input_constants, ONLY: do_admm_aux_exch_func_none,&
kg_tnadd_embed,&
kg_tnadd_embed_ri,&
ls_s_sqrt_ns,&
ls_s_sqrt_proot,&
precond_mlp
USE input_section_types, ONLY: section_vals_get,&
section_vals_get_subs_vals,&
USE input_section_types, ONLY: section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
USE iterate_matrix, ONLY: matrix_sqrt_Newton_Schulz,&
@ -63,13 +62,17 @@ MODULE ec_orth_solver
USE qs_environment_types, ONLY: get_qs_env,&
qs_environment_type
USE qs_integrate_potential, ONLY: integrate_v_rspace
USE qs_kpp1_env_types, ONLY: qs_kpp1_env_type
USE qs_linres_kernel, ONLY: apply_hfx,&
apply_xc_admm
USE qs_linres_types, ONLY: linres_control_type
USE qs_rho_methods, ONLY: qs_rho_rebuild,&
qs_rho_update_rho
USE qs_rho_types, ONLY: qs_rho_create,&
qs_rho_get,&
qs_rho_release,&
USE qs_p_env_methods, ONLY: p_env_check_i_alloc,&
p_env_finish_kpp1,&
p_env_update_rho
USE qs_p_env_types, ONLY: qs_p_env_type
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_type
USE xc, ONLY: xc_prep_2nd_deriv
#include "./base/base_uses.f90"
IMPLICIT NONE
@ -339,12 +342,13 @@ CONTAINS
END SUBROUTINE preconditioner
! **************************************************************************************************
!> \brief AO-based conjugate radient linear response solver.
!> \brief AO-based conjugate gradient linear response solver.
!> In goes the right hand side B of the equation AZ=B, and the linear transformation of the
!> Hessian matrix A on trial matries is iteratively solved. Result are
!> Hessian matrix A on trial matrices is iteratively solved. Result are
!> the response density matrix_pz, and the energy-weighted response density matrix_wz.
!>
!> \param qs_env ...
!> \param p_env ...
!> \param matrix_hz Right hand-side of linear response equation
!> \param matrix_pz Response density
!> \param matrix_wz Energy-weighted response density matrix
@ -354,9 +358,10 @@ CONTAINS
!> \date 01.2020
!> \author Fabian Belleflamme
! **************************************************************************************************
SUBROUTINE ec_response_ao(qs_env, matrix_hz, matrix_pz, matrix_wz, iounit, should_stop)
SUBROUTINE ec_response_ao(qs_env, p_env, matrix_hz, matrix_pz, matrix_wz, iounit, should_stop)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(qs_p_env_type), POINTER :: p_env
TYPE(dbcsr_p_type), DIMENSION(:), INTENT(IN), &
POINTER :: matrix_hz
TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
@ -535,6 +540,7 @@ CONTAINS
! Ax0
CALL build_hessian_op(qs_env=qs_env, &
p_env=p_env, &
matrix_ks=matrix_ks, &
matrix_p=matrix_p, & ! p
matrix_s_sqrt_inv=matrix_s_sqrt_inv, &
@ -646,6 +652,7 @@ CONTAINS
! Hessian Ax = [F,B] + [G(B),P]
CALL build_hessian_op(qs_env=qs_env, &
p_env=p_env, &
matrix_ks=matrix_ks, &
matrix_p=matrix_p, & ! p
matrix_s_sqrt_inv=matrix_s_sqrt_inv, &
@ -680,6 +687,7 @@ CONTAINS
END IF
CALL build_hessian_op(qs_env=qs_env, &
p_env=p_env, &
matrix_ks=matrix_ks, &
matrix_p=matrix_p, & ! p
matrix_s_sqrt_inv=matrix_s_sqrt_inv, &
@ -719,6 +727,7 @@ CONTAINS
!
! r_j+1 = b - A * x_j+1
CALL build_hessian_op(qs_env=qs_env, &
p_env=p_env, &
matrix_ks=matrix_ks, &
matrix_p=matrix_p, &
matrix_s_sqrt_inv=matrix_s_sqrt_inv, &
@ -799,7 +808,7 @@ CONTAINS
END DO iteration
! Matrix projector
CALL projector(qs_env, matrix_p, matrix_Ax, eps_filter)
CALL projector(qs_env, matrix_p, matrix_cg_z, eps_filter)
! Z = [cg_z,P]
CALL commutator(matrix_cg_z, matrix_p, matrix_z, eps_filter, .TRUE., alpha=0.5_dp)
@ -861,9 +870,8 @@ CONTAINS
CHARACTER(len=*), PARAMETER :: routineN = 'ec_wz_matrix', routineP = moduleN//':'//routineN
INTEGER :: handle, iounit, ispin, nspins
INTEGER :: handle, ispin, nspins
REAL(KIND=dp) :: scaling
TYPE(cp_logger_type), POINTER :: logger
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_ks, matrix_p, matrix_s
TYPE(dbcsr_type) :: matrix_tmp, matrix_tmp2
TYPE(dft_control_type), POINTER :: dft_control
@ -881,8 +889,6 @@ CONTAINS
matrix_s=matrix_s, &
rho=rho)
nspins = dft_control%nspins
logger => cp_get_default_logger()
iounit = cp_logger_get_default_unit_nr(logger)
CALL qs_rho_get(rho, rho_ao=matrix_p)
@ -978,11 +984,12 @@ CONTAINS
END SUBROUTINE hessian_op1
! **************************************************************************************************
!> \brief calculate lin transformation of Hessian matrix on a trial vector (matrix) matrix_cg
!> \brief calculate linear transformation of Hessian matrix on a trial matrix matrix_cg
!> which is stored in response density B = [cg,P] = cg*P - P*cg = cg*P + (cg*P)^T
!> Ax = [F, B] + [G(B), Pin] in orthonormal basis
!>
!> \param qs_env ...
!> \param p_env ...
!> \param matrix_ks Ground-state Kohn-Sham matrix
!> \param matrix_p Ground-state Density matrix
!> \param matrix_s_sqrt_inv S^(-1/2) needed for transformation to/from orthonormal basis
@ -993,10 +1000,11 @@ CONTAINS
!> \date 12.2019
!> \author Fabian Belleflamme
! **************************************************************************************************
SUBROUTINE build_hessian_op(qs_env, matrix_ks, matrix_p, matrix_s_sqrt_inv, &
SUBROUTINE build_hessian_op(qs_env, p_env, matrix_ks, matrix_p, matrix_s_sqrt_inv, &
matrix_cg, matrix_Ax, eps_filter)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(qs_p_env_type), POINTER :: p_env
TYPE(dbcsr_p_type), DIMENSION(:), INTENT(IN), &
POINTER :: matrix_ks, matrix_p
TYPE(dbcsr_type), INTENT(IN) :: matrix_s_sqrt_inv
@ -1014,7 +1022,7 @@ CONTAINS
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_b, rho1_ao
TYPE(dft_control_type), POINTER :: dft_control
TYPE(qs_rho_type), POINTER :: rho, rho1
TYPE(qs_rho_type), POINTER :: rho
CALL timeset(routineN, handle)
@ -1055,13 +1063,13 @@ CONTAINS
! skip the kernel if the DM is very small
IF (chksum .GT. 1.0E-14_dp) THEN
CALL get_qs_env(qs_env=qs_env, rho=rho)
! Bring B as density on grid
NULLIFY (rho1)
CALL qs_rho_create(rho1)
CALL qs_rho_rebuild(rho1, qs_env, rebuild_ao=.TRUE., rebuild_grids=.TRUE.)
! Bring matrix B as density on grid
! prepare perturbation environment
CALL p_env_check_i_alloc(p_env, qs_env)
! Get response density matrix
CALL qs_rho_get(rho1, rho_ao=rho1_ao)
CALL qs_rho_get(p_env%rho1, rho_ao=rho1_ao)
DO ispin = 1, nspins
! Transform B into NON-ortho basis for collocation
@ -1070,22 +1078,21 @@ CONTAINS
CALL dbcsr_filter(matrix_b(ispin)%matrix, eps_filter)
! Keep symmetry of density matrix
CALL dbcsr_copy(rho1_ao(ispin)%matrix, matrix_b(ispin)%matrix, keep_sparsity=.TRUE.)
CALL dbcsr_copy(p_env%p1(ispin)%matrix, matrix_b(ispin)%matrix, keep_sparsity=.TRUE.)
END DO
! Updates densities on grid wrt density matrix
CALL qs_rho_update_rho(rho1, qs_env)
CALL p_env_update_rho(p_env, qs_env)
DO ispin = 1, nspins
CALL dbcsr_set(p_env%kpp1(ispin)%matrix, 0.0_dp)
IF (ASSOCIATED(p_env%kpp1_admm)) CALL dbcsr_set(p_env%kpp1_admm(ispin)%matrix, 0.0_dp)
END DO
! Calculate kernel
! Ax = F*B - B*F + G(B)*P - P*G(B)
! IN/OUT IN IN IN
CALL hessian_op2(qs_env, matrix_Ax, matrix_p, matrix_s_sqrt_inv, rho1, eps_filter)
! Add contribution from ADMM to kernel
! IF (dft_control%do_admm) THEN
! CALL apply_xc_admm(qs_env, p_env, matrix_Ax, matrix_p, p_env%rho1, eps_filter)
! END IF
CALL qs_rho_release(rho1)
! IN/OUT IN IN IN
CALL hessian_op2(qs_env, p_env, matrix_Ax, matrix_p, matrix_s_sqrt_inv, eps_filter)
END IF
@ -1096,55 +1103,58 @@ CONTAINS
END SUBROUTINE build_hessian_op
! **************************************************************************************************
!> \brief Calculate lin transformation of Hessian matrix on a trial vector (matrix) matrix_cg
!> \brief Calculate lin transformation of Hessian matrix on a trial matrix matrix_cg
!> which is stored in response density B = [cg,P] = cg*P - P*cg = cg*P + (cg*P)^T
!> Ax = [F, B] + [G(B), Pin] in orthonormal basis
!>
!> \param qs_env ...
!> \param p_env p-environment with trial density environment
!> \param matrix_Ax contains first part of Hessian linear transformation, kernel contribution
!> is calculated and added in this routine
!> \param matrix_p Density matrix in orthogonal basis
!> \param matrix_s_sqrt_inv contains matrix S^(-1/2) for switching to orthonormal Lowdin basis
!> \param rho1 trial density environment
!> \param eps_filter ...
!>
!> \date 12.2019
!> \author Fabian Belleflamme
! **************************************************************************************************
SUBROUTINE hessian_op2(qs_env, matrix_Ax, matrix_p, matrix_s_sqrt_inv, rho1, eps_filter)
SUBROUTINE hessian_op2(qs_env, p_env, matrix_Ax, matrix_p, matrix_s_sqrt_inv, eps_filter)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(qs_p_env_type), POINTER :: p_env
TYPE(dbcsr_p_type), DIMENSION(:), INTENT(INOUT), &
POINTER :: matrix_Ax
TYPE(dbcsr_p_type), DIMENSION(:), INTENT(IN), &
POINTER :: matrix_p
TYPE(dbcsr_type), INTENT(IN) :: matrix_s_sqrt_inv
TYPE(qs_rho_type), INTENT(IN), POINTER :: rho1
REAL(KIND=dp), INTENT(IN) :: eps_filter
CHARACTER(len=*), PARAMETER :: routineN = 'hessian_op2', routineP = moduleN//':'//routineN
INTEGER :: handle, ispin, nspins
LOGICAL :: do_hfx
REAL(KIND=dp) :: ekin_mol
TYPE(admm_type), POINTER :: admm_env
TYPE(cp_para_env_type), POINTER :: para_env
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_G, matrix_s, rho1_ao, rho_ao
TYPE(dft_control_type), POINTER :: dft_control
TYPE(pw_env_type), POINTER :: pw_env
TYPE(pw_p_type) :: rho_tot_gspace, v_hartree_gspace, &
v_hartree_rspace
TYPE(pw_p_type), DIMENSION(:), POINTER :: rho1_g, rho1_r, tau1_r, v_xc, v_xc_tau
TYPE(pw_p_type), DIMENSION(:), POINTER :: rho1_g, rho1_r, rho_r, tau1_r, v_xc, &
v_xc_tau
TYPE(pw_poisson_type), POINTER :: poisson_env
TYPE(pw_pool_p_type), DIMENSION(:), POINTER :: pw_pools
TYPE(pw_pool_type), POINTER :: auxbas_pw_pool
TYPE(qs_rho_type), POINTER :: rho
TYPE(section_vals_type), POINTER :: hfx_section, input, xc_section
TYPE(qs_kpp1_env_type), POINTER :: kpp1_env
TYPE(qs_rho_type), POINTER :: rho, rho_aux
TYPE(section_vals_type), POINTER :: input, xc_section, xc_section_aux
CALL timeset(routineN, handle)
NULLIFY (dft_control, input, matrix_s, para_env, rho, rho1_g, rho1_r)
NULLIFY (admm_env, dft_control, input, matrix_s, para_env, rho, rho_r, rho1_g, rho1_r)
CALL get_qs_env(qs_env=qs_env, &
admm_env=admm_env, &
dft_control=dft_control, &
input=input, &
matrix_s=matrix_s, &
@ -1152,10 +1162,14 @@ CONTAINS
rho=rho)
nspins = dft_control%nspins
CPASSERT(ASSOCIATED(p_env%kpp1))
CPASSERT(ASSOCIATED(p_env%kpp1_env))
kpp1_env => p_env%kpp1_env
! Get non-ortho input density matrix on grid
CALL qs_rho_get(rho, rho_ao=rho_ao)
! Get non-ortho trial density
CALL qs_rho_get(rho1, rho_g=rho1_g, rho_r=rho1_r, tau_r=tau1_r)
! Get non-ortho trial density stored in p_env
CALL qs_rho_get(p_env%rho1, rho_g=rho1_g, rho_r=rho1_r, tau_r=tau1_r)
NULLIFY (pw_env)
CALL get_qs_env(qs_env, pw_env=pw_env)
@ -1185,15 +1199,11 @@ CONTAINS
! XC-Kernel
NULLIFY (v_xc, v_xc_tau, xc_section)
xc_section => section_vals_get_subs_vals(input, "DFT%XC")
! No HFX allowed
hfx_section => section_vals_get_subs_vals(xc_section, "HF")
CALL section_vals_get(hfx_section, explicit=do_hfx)
IF (do_hfx) THEN
CALL cp_warn(__LOCATION__, "HFX not possible with AO based response solver. "// &
"Use the MO solver: RESPONSE_SOLVER/METOD MO_SOLVER")
CPABORT("hessian_op2@ec_orth_solver")
IF (dft_control%do_admm) THEN
xc_section => admm_env%xc_section_primary
ELSE
xc_section => section_vals_get_subs_vals(input, "DFT%XC")
END IF
! add xc-kernel
@ -1208,8 +1218,26 @@ CONTAINS
DO ispin = 1, nspins
CALL pw_scale(v_xc(ispin)%pw, v_xc(ispin)%pw%pw_grid%dvol)
IF (ASSOCIATED(v_xc_tau)) THEN
CALL pw_scale(v_xc_tau(ispin)%pw, v_xc_tau(ispin)%pw%pw_grid%dvol)
END IF
END DO
! ADMM Correction
IF (dft_control%do_admm) THEN
IF (admm_env%aux_exch_func /= do_admm_aux_exch_func_none) THEN
IF (.NOT. ASSOCIATED(kpp1_env%deriv_set_admm)) THEN
xc_section_aux => admm_env%xc_section_aux
CALL get_admm_env(qs_env%admm_env, rho_aux_fit=rho_aux)
CALL qs_rho_get(rho_aux, rho_r=rho_r)
ALLOCATE (kpp1_env%deriv_set_admm, kpp1_env%rho_set_admm)
CALL xc_prep_2nd_deriv(kpp1_env%deriv_set_admm, kpp1_env%rho_set_admm, &
rho_r, auxbas_pw_pool, &
xc_section=xc_section_aux)
END IF
END IF
END IF
! take trial density to build G^{H}[B]
CALL pw_zero(rho_tot_gspace%pw)
DO ispin = 1, nspins
@ -1231,27 +1259,18 @@ CONTAINS
IF (ASSOCIATED(v_xc_tau)) CALL pw_scale(v_xc_tau(1)%pw, 2.0_dp)
END IF
! Init response kernel matrix
! matrix G(B)
NULLIFY (matrix_G)
CALL dbcsr_allocate_matrix_set(matrix_G, nspins)
DO ispin = 1, nspins
ALLOCATE (matrix_G(ispin)%matrix)
CALL dbcsr_copy(matrix_G(ispin)%matrix, matrix_s(1)%matrix, &
name="MATRIX Kernel")
! Integrate with ground-state density matrix, in non-orthogonal basis
CALL integrate_v_rspace(v_rspace=v_xc(ispin)%pw, &
pmat=rho_ao(ispin), &
hmat=matrix_G(ispin), &
hmat=p_env%kpp1(ispin), &
qs_env=qs_env, &
calculate_forces=.FALSE., &
basis_type="ORB")
IF (ASSOCIATED(v_xc_tau)) THEN
CALL integrate_v_rspace(v_rspace=v_xc_tau(ispin)%pw, &
pmat=rho_ao(ispin), &
hmat=matrix_G(ispin), &
hmat=p_env%kpp1(ispin), &
qs_env=qs_env, &
compute_tau=.TRUE., &
calculate_forces=.FALSE., &
@ -1259,6 +1278,13 @@ CONTAINS
END IF
END DO
! Hartree-Fock contribution
CALL apply_hfx(qs_env, p_env)
! Calculate ADMM exchange correction to kernel
CALL apply_xc_admm(qs_env, p_env)
! Add contribution from ADMM exchange correction to kernel
CALL p_env_finish_kpp1(qs_env, p_env)
! Calculate KG correction to kernel
IF (dft_control%qs_control%do_kg) THEN
IF (qs_env%kg_env%tnadd_method == kg_tnadd_embed .OR. &
@ -1266,9 +1292,9 @@ CONTAINS
CPASSERT(dft_control%nimages == 1)
ekin_mol = 0.0_dp
CALL qs_rho_get(rho1, rho_ao=rho1_ao)
CALL qs_rho_get(p_env%rho1, rho_ao=rho1_ao)
CALL kg_ekin_subset(qs_env=qs_env, &
ks_matrix=matrix_G, &
ks_matrix=p_env%kpp1, &
ekin_mol=ekin_mol, &
calc_force=.FALSE., &
do_kernel=.TRUE., &
@ -1276,7 +1302,18 @@ CONTAINS
END IF
END IF
! Init response kernel matrix
! matrix G(B)
NULLIFY (matrix_G)
CALL dbcsr_allocate_matrix_set(matrix_G, nspins)
DO ispin = 1, nspins
ALLOCATE (matrix_G(ispin)%matrix)
CALL dbcsr_copy(matrix_G(ispin)%matrix, p_env%kpp1(ispin)%matrix, &
name="MATRIX Kernel")
END DO
! Transforming G(B) into orthonormal basis
! Careful, this de-symmetrizes matrix_G
DO ispin = 1, nspins
CALL transform_m_orth(matrix_G(ispin)%matrix, matrix_s_sqrt_inv, eps_filter)
CALL dbcsr_filter(matrix_G(ispin)%matrix, eps_filter)

1086
src/energy_corrections.F
View file

File diff suppressed because it is too large Load diff

5
src/input_constants.F
View file

@ -1097,13 +1097,16 @@ MODULE input_constants
INTEGER, PARAMETER, PUBLIC :: kg_cholesky = 3001
! non-scf energy corrections
INTEGER, PARAMETER, PUBLIC :: ec_functional_harris = 2001, &
ec_functional_dc = 2002
! Energy correction solver
INTEGER, PARAMETER, PUBLIC :: ec_diagonalization = 1001, &
ec_curvy_steps = 1002, &
ec_matrix_sign = 1003, &
ec_matrix_trs4 = 1004, &
ec_matrix_tc2 = 1005, &
ec_ot_diag = 1006
INTEGER, PARAMETER, PUBLIC :: ec_functional_harris = 2001
! response solver for energy correction
INTEGER, PARAMETER, PUBLIC :: ec_ot_atomic = 1, &

13
src/input_cp2k_ec.F
View file

@ -20,9 +20,9 @@ MODULE input_cp2k_ec
high_print_level
USE input_constants, ONLY: &
bqb_opt_exhaustive, bqb_opt_normal, bqb_opt_off, bqb_opt_patient, bqb_opt_quick, &
ec_diagonalization, ec_functional_harris, ec_ls_solver, ec_matrix_sign, ec_matrix_tc2, &
ec_matrix_trs4, ec_mo_solver, ec_ot_atomic, ec_ot_diag, ec_ot_gs, kg_cholesky, &
ls_cluster_atomic, ls_cluster_molecular, ls_s_inversion_hotelling, &
ec_diagonalization, ec_functional_dc, ec_functional_harris, ec_ls_solver, ec_matrix_sign, &
ec_matrix_tc2, ec_matrix_trs4, ec_mo_solver, ec_ot_atomic, ec_ot_diag, ec_ot_gs, &
kg_cholesky, ls_cluster_atomic, ls_cluster_molecular, ls_s_inversion_hotelling, &
ls_s_inversion_sign_sqrt, ls_s_preconditioner_atomic, ls_s_preconditioner_molecular, &
ls_s_preconditioner_none, ls_s_sqrt_ns, ls_s_sqrt_proot, ls_scf_sign_ns, &
ls_scf_sign_proot, ot_precond_full_all, ot_precond_full_kinetic, ot_precond_full_single, &
@ -101,9 +101,10 @@ CONTAINS
description="Functional used in energy correction", &
usage="ENERGY_FUNCTIONAL HARRIS", &
default_i_val=ec_functional_harris, &
enum_c_vals=s2a("HARRIS"), &
enum_desc=s2a("Harris functional"), &
enum_i_vals=(/ec_functional_harris/))
enum_c_vals=s2a("HARRIS", "DCDFT"), &
enum_desc=s2a("Harris functional", &
"Density-corrected DFT"), &
enum_i_vals=(/ec_functional_harris, ec_functional_dc/))
CALL section_add_keyword(section, keyword)
CALL keyword_release(keyword)

10
src/qs_force.F
View file

@ -290,7 +290,8 @@ CONTAINS
CALL build_xtb_matrices(qs_env=qs_env, para_env=para_env, &
calculate_forces=.TRUE.)
ELSEIF (perform_ec) THEN
!
! Calculates core and grid based forces
CALL energy_correction(qs_env, ec_init=.FALSE., calculate_forces=.TRUE.)
ELSE
! Dispersion energy and forces are calculated in qs_energy?
CALL build_core_hamiltonian_matrix(qs_env=qs_env, calculate_forces=.TRUE.)
@ -342,10 +343,6 @@ CONTAINS
CALL qs_ks_update_qs_env(qs_env, calculate_forces=.TRUE.)
END IF
IF (perform_ec) THEN
CALL energy_correction(qs_env, ec_init=.FALSE., calculate_forces=.TRUE.)
END IF
! Excited state forces
CALL excited_state_energy(qs_env, calculate_forces=.TRUE.)
@ -398,6 +395,9 @@ CONTAINS
CALL get_qs_env(qs_env, ec_env=ec_env)
energy%hartree = ec_env%ehartree
energy%exc = ec_env%exc
IF (dft_control%do_admm) THEN
energy%exc_aux_fit = ec_env%exc_aux_fit
END IF
END IF
DO i = 1, 3
virial%pv_ehartree(i, i) = virial%pv_ehartree(i, i) &

3
src/qs_linres_kernel.F
View file

@ -117,7 +117,10 @@ MODULE qs_linres_kernel
PRIVATE
! *** Public subroutines ***
PUBLIC :: apply_xc_admm
PUBLIC :: apply_hfx
PUBLIC :: apply_op_2
PUBLIC :: hfx_matrix
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_linres_kernel'

1
src/qs_linres_methods.F
View file

@ -97,7 +97,6 @@ MODULE qs_linres_methods
PUBLIC :: linres_localize, linres_solver
PUBLIC :: linres_write_restart, linres_read_restart
PUBLIC :: build_dm_response
PUBLIC :: p_env_check_i_alloc
CHARACTER(len=*), PARAMETER, PRIVATE :: moduleN = 'qs_linres_methods'

447
src/response_solver.F
View file

@ -61,8 +61,7 @@ MODULE response_solver
kg_tnadd_embed_ri, ls_s_sqrt_ns, ls_s_sqrt_proot, ot_precond_full_all, &
ot_precond_full_kinetic, ot_precond_full_single, ot_precond_full_single_inverse, &
ot_precond_none, ot_precond_s_inverse, precond_mlp
USE input_section_types, ONLY: section_get_lval,&
section_vals_get,&
USE input_section_types, ONLY: section_vals_get,&
section_vals_get_subs_vals,&
section_vals_type,&
section_vals_val_get
@ -111,8 +110,6 @@ MODULE response_solver
set_qs_env
USE qs_force_types, ONLY: qs_force_type,&
total_qs_force
USE qs_fxc, ONLY: qs_fxc_analytic,&
qs_fxc_fdiff
USE qs_integrate_potential, ONLY: integrate_v_core_rspace,&
integrate_v_rspace
USE qs_kind_types, ONLY: get_qs_kind,&
@ -136,9 +133,7 @@ MODULE response_solver
p_env_psi0_changed
USE qs_p_env_types, ONLY: p_env_release,&
qs_p_env_type
USE qs_rho_types, ONLY: qs_rho_create,&
qs_rho_get,&
qs_rho_set,&
USE qs_rho_types, ONLY: qs_rho_get,&
qs_rho_type
USE qs_vxc, ONLY: qs_vxc_create
USE task_list_types, ONLY: task_list_type
@ -170,10 +165,11 @@ MODULE response_solver
CONTAINS
! **************************************************************************************************
!> \brief Initializes solver of linear response equation for Harris functional Lagrangian
!> \brief Initializes solver of linear response equation for energy correction
!> \brief Call AO or MO based linear response solver for energy correction
!>
!> \param qs_env ...
!> \param ec_env Environment of Harris energy correction
!> \param qs_env The quickstep environment
!> \param ec_env The energy correction environment
!>
!> \date 01.2020
!> \author Fabian Belleflamme
@ -184,8 +180,8 @@ CONTAINS
CHARACTER(LEN=*), PARAMETER :: routineN = 'response_calculation'
INTEGER :: handle, homo, ispin, nao, nmo, nspins, &
solver_method, unit_nr
INTEGER :: handle, homo, ispin, nao, nao_aux, nmo, &
nspins, solver_method, unit_nr
LOGICAL :: should_stop
REAL(KIND=dp) :: focc
TYPE(admm_type), POINTER :: admm_env
@ -209,7 +205,8 @@ CONTAINS
CALL timeset(routineN, handle)
NULLIFY (dft_control, logger, para_env, sab_orb, solver_section)
NULLIFY (admm_env, dft_control, energy, logger, matrix_s, matrix_s_aux, mo_coeff, mos, para_env, &
rho_ao, sab_orb, solver_section)
! Get useful output unit
logger => cp_get_default_logger()
@ -249,8 +246,9 @@ CONTAINS
! Write input section of response solver
CALL response_solver_write_input(solver_section, linres_control, unit_nr)
! Allocate and initialize Z matrix, and energy weighted z-matrix
! Template is ground-state overlap matrix
! Allocate and initialize response density matrix Z,
! and the energy weighted response density matrix
! Template is the ground-state overlap matrix
CALL dbcsr_allocate_matrix_set(ec_env%matrix_wz, nspins)
CALL dbcsr_allocate_matrix_set(ec_env%matrix_z, nspins)
DO ispin = 1, nspins
@ -266,86 +264,88 @@ CONTAINS
CALL dbcsr_set(ec_env%matrix_z(ispin)%matrix, 0.0_dp)
END DO
! MO solver requires MO's of the ground-state calculation,
! The MOs environment is not allocated if LS-DFT has been used.
! Introduce MOs here
! Remark: MOS environment also required for creation of p_env
IF (dft_control%qs_control%do_ls_scf) THEN
! Allocate and initialize MO environment
CALL ec_mos_init(qs_env, matrix_s(1)%matrix)
CALL get_qs_env(qs_env, mos=mos, rho=rho)
! Get ground-state density matrix
CALL qs_rho_get(rho, rho_ao=rho_ao)
DO ispin = 1, nspins
CALL get_mo_set(mo_set=mos(ispin)%mo_set, &
mo_coeff=mo_coeff, &
nmo=nmo, nao=nao, homo=homo)
CALL cp_fm_set_all(mo_coeff, 0.0_dp)
CALL cp_fm_init_random(mo_coeff, nmo)
CALL cp_fm_create(sv, mo_coeff%matrix_struct, "SV")
! multiply times PS
! PS*C(:,1:nomo)+C(:,nomo+1:nmo) (nomo=NINT(nelectron/maxocc))
CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, mo_coeff, sv, nmo)
CALL cp_dbcsr_sm_fm_multiply(rho_ao(ispin)%matrix, sv, mo_coeff, homo)
CALL cp_fm_release(sv)
! and ortho the result
CALL make_basis_sm(mo_coeff, nmo, matrix_s(1)%matrix)
! rebuilds fm_pools
! originally done in qs_env_setup, only when mos associated
NULLIFY (blacs_env)
CALL get_qs_env(qs_env, blacs_env=blacs_env)
CALL mpools_rebuild_fm_pools(qs_env%mpools, mos=mos, &
blacs_env=blacs_env, para_env=para_env)
END DO
END IF
! initialize p_env
! Remark: mos environment is needed for this
IF (ASSOCIATED(ec_env%p_env)) THEN
CALL p_env_release(ec_env%p_env)
DEALLOCATE (ec_env%p_env)
NULLIFY (ec_env%p_env)
END IF
ALLOCATE (ec_env%p_env)
CALL p_env_create(ec_env%p_env, qs_env, orthogonal_orbitals=.TRUE., &
linres_control=linres_control)
CALL set_qs_env(qs_env, linres_control=linres_control)
CALL p_env_psi0_changed(ec_env%p_env, qs_env)
! Total energy overwritten, replace with Etot from energy correction
CALL get_qs_env(qs_env, energy=energy)
energy%total = ec_env%etotal
!
p_env => ec_env%p_env
!
CALL dbcsr_allocate_matrix_set(p_env%p1, nspins)
CALL dbcsr_allocate_matrix_set(p_env%w1, nspins)
DO ispin = 1, nspins
ALLOCATE (p_env%p1(ispin)%matrix, p_env%w1(ispin)%matrix)
CALL dbcsr_create(matrix=p_env%p1(ispin)%matrix, template=matrix_s(1)%matrix)
CALL dbcsr_create(matrix=p_env%w1(ispin)%matrix, template=matrix_s(1)%matrix)
CALL cp_dbcsr_alloc_block_from_nbl(p_env%p1(ispin)%matrix, sab_orb)
CALL cp_dbcsr_alloc_block_from_nbl(p_env%w1(ispin)%matrix, sab_orb)
END DO
IF (dft_control%do_admm) THEN
CALL get_admm_env(qs_env%admm_env, matrix_s_aux_fit=matrix_s_aux)
CALL dbcsr_allocate_matrix_set(p_env%p1_admm, nspins)
DO ispin = 1, nspins
ALLOCATE (p_env%p1_admm(ispin)%matrix)
CALL dbcsr_create(p_env%p1_admm(ispin)%matrix, &
template=matrix_s_aux(1)%matrix)
CALL dbcsr_copy(p_env%p1_admm(ispin)%matrix, matrix_s_aux(1)%matrix)
CALL dbcsr_set(p_env%p1_admm(ispin)%matrix, 0.0_dp)
END DO
END IF
! Choose between MO-solver and AO-solver
SELECT CASE (solver_method)
CASE (ec_mo_solver)
! MO solver requires MO's calculated during ground-state,
! which are not available if linear scaling schemes are used.
! If ground-state calculation was performed with linear scaling methods,
! introduce MOs here
IF (dft_control%qs_control%do_ls_scf) THEN
! Allocate and initialize MO environment
CALL ec_mos_init(qs_env, matrix_s(1)%matrix)
CALL get_qs_env(qs_env, mos=mos, rho=rho)
! Get ground-state density matrix
CALL qs_rho_get(rho, rho_ao=rho_ao)
DO ispin = 1, nspins
CALL get_mo_set(mo_set=mos(ispin)%mo_set, &
mo_coeff=mo_coeff, &
nmo=nmo, nao=nao, homo=homo)
CALL cp_fm_set_all(mo_coeff, 0.0_dp)
CALL cp_fm_init_random(mo_coeff, nmo)
CALL cp_fm_create(sv, mo_coeff%matrix_struct, "SV")
! multiply times PS
! PS*C(:,1:nomo)+C(:,nomo+1:nmo) (nomo=NINT(nelectron/maxocc))
CALL cp_dbcsr_sm_fm_multiply(matrix_s(1)%matrix, mo_coeff, sv, nmo)
CALL cp_dbcsr_sm_fm_multiply(rho_ao(ispin)%matrix, sv, mo_coeff, homo)
CALL cp_fm_release(sv)
! and ortho the result
CALL make_basis_sm(mo_coeff, nmo, matrix_s(1)%matrix)
! rebuilds fm_pools
! originally done in qs_env_setup, only when mos associated
CALL get_qs_env(qs_env, blacs_env=blacs_env)
CALL mpools_rebuild_fm_pools(qs_env%mpools, mos=mos, &
blacs_env=blacs_env, para_env=para_env)
END DO
END IF
! initialized p_env
IF (ASSOCIATED(ec_env%p_env)) THEN
CALL p_env_release(ec_env%p_env)
DEALLOCATE (ec_env%p_env)
NULLIFY (ec_env%p_env)
END IF
ALLOCATE (ec_env%p_env)
CALL p_env_create(ec_env%p_env, qs_env, orthogonal_orbitals=.TRUE., &
linres_control=linres_control)
CALL set_qs_env(qs_env, linres_control=linres_control)
CALL p_env_psi0_changed(ec_env%p_env, qs_env)
CALL get_qs_env(qs_env, energy=energy)
energy%total = ec_env%etotal
!
p_env => ec_env%p_env
!
CALL get_qs_env(qs_env, matrix_s=matrix_s, sab_orb=sab_orb)
CALL dbcsr_allocate_matrix_set(p_env%p1, nspins)
CALL dbcsr_allocate_matrix_set(p_env%w1, nspins)
DO ispin = 1, nspins
ALLOCATE (p_env%p1(ispin)%matrix, p_env%w1(ispin)%matrix)
CALL dbcsr_create(matrix=p_env%p1(ispin)%matrix, template=matrix_s(1)%matrix)
CALL dbcsr_create(matrix=p_env%w1(ispin)%matrix, template=matrix_s(1)%matrix)
CALL cp_dbcsr_alloc_block_from_nbl(p_env%p1(ispin)%matrix, sab_orb)
CALL cp_dbcsr_alloc_block_from_nbl(p_env%w1(ispin)%matrix, sab_orb)
END DO
IF (dft_control%do_admm) THEN
CALL get_admm_env(qs_env%admm_env, matrix_s_aux_fit=matrix_s_aux)
CALL dbcsr_allocate_matrix_set(p_env%p1_admm, nspins)
DO ispin = 1, nspins
ALLOCATE (p_env%p1_admm(ispin)%matrix)
CALL dbcsr_create(p_env%p1_admm(ispin)%matrix, &
template=matrix_s_aux(1)%matrix)
CALL dbcsr_copy(p_env%p1_admm(ispin)%matrix, matrix_s_aux(1)%matrix)
CALL dbcsr_set(p_env%p1_admm(ispin)%matrix, 0.0_dp)
END DO
END IF
! CPKS vector cpmos - RHS of response equation as Ax + b = 0 (sign of b)
! Sign is changed in linres_solver!
! Projector Q applied in linres_solver!
@ -377,15 +377,6 @@ CONTAINS
CALL dbcsr_copy(ec_env%matrix_z(ispin)%matrix, p_env%p1(ispin)%matrix)
CALL dbcsr_copy(ec_env%matrix_wz(ispin)%matrix, p_env%w1(ispin)%matrix)
END DO
IF (dft_control%do_admm) THEN
CALL dbcsr_allocate_matrix_set(ec_env%z_admm, nspins)
DO ispin = 1, nspins
ALLOCATE (ec_env%z_admm(ispin)%matrix)
CALL dbcsr_create(matrix=ec_env%z_admm(ispin)%matrix, template=matrix_s_aux(1)%matrix)
CALL get_qs_env(qs_env, admm_env=admm_env)
CALL dbcsr_copy(ec_env%z_admm(ispin)%matrix, p_env%p1_admm(ispin)%matrix)
END DO
END IF
DO ispin = 1, nspins
IF (ASSOCIATED(cpmos(ispin)%matrix)) THEN
@ -395,36 +386,64 @@ CONTAINS
END DO
DEALLOCATE (cpmos)
! Get rid of MO environment again
IF (dft_control%qs_control%do_ls_scf) THEN
CASE (ec_ls_solver)
! AO ortho solver
CALL ec_response_ao(qs_env=qs_env, &
p_env=p_env, &
matrix_hz=ec_env%matrix_hz, &
matrix_pz=ec_env%matrix_z, &
matrix_wz=ec_env%matrix_wz, &
iounit=unit_nr, &
should_stop=should_stop)
IF (dft_control%do_admm) THEN
CALL get_qs_env(qs_env, admm_env=admm_env)
CPASSERT(ASSOCIATED(admm_env%work_orb_orb))
CPASSERT(ASSOCIATED(admm_env%work_aux_orb))
CPASSERT(ASSOCIATED(admm_env%work_aux_aux))
nao = admm_env%nao_orb
nao_aux = admm_env%nao_aux_fit
DO ispin = 1, nspins
CALL deallocate_mo_set(mos(ispin)%mo_set)
CALL copy_dbcsr_to_fm(ec_env%matrix_z(ispin)%matrix, admm_env%work_orb_orb)
CALL parallel_gemm('N', 'N', nao_aux, nao, nao, &
1.0_dp, admm_env%A, admm_env%work_orb_orb, 0.0_dp, &
admm_env%work_aux_orb)
CALL parallel_gemm('N', 'T', nao_aux, nao_aux, nao, &
1.0_dp, admm_env%work_aux_orb, admm_env%A, 0.0_dp, &
admm_env%work_aux_aux)
CALL copy_fm_to_dbcsr(admm_env%work_aux_aux, p_env%p1_admm(ispin)%matrix, &
keep_sparsity=.TRUE.)
END DO
IF (ASSOCIATED(qs_env%mos)) THEN
DO ispin = 1, SIZE(qs_env%mos)
CALL deallocate_mo_set(qs_env%mos(ispin)%mo_set)
END DO
DEALLOCATE (qs_env%mos)
END IF
END IF
CASE (ec_ls_solver)
IF (dft_control%do_admm) THEN
CALL cp_warn(__LOCATION__, "ADMM not possible with AO based response solver. "// &
"Use the MO solver: RESPONSE_SOLVER/METOD MO_SOLVER")
CPABORT("response_calculation")
END IF
! AO ortho solver
CALL ec_response_ao(qs_env, &
ec_env%matrix_hz, &
ec_env%matrix_z, &
ec_env%matrix_wz, &
unit_nr, &
should_stop)
CASE DEFAULT
CPABORT("Unknown solver for response equation requested")
END SELECT
IF (dft_control%do_admm) THEN
CALL dbcsr_allocate_matrix_set(ec_env%z_admm, nspins)
DO ispin = 1, nspins
ALLOCATE (ec_env%z_admm(ispin)%matrix)
CALL dbcsr_create(matrix=ec_env%z_admm(ispin)%matrix, template=matrix_s_aux(1)%matrix)
CALL get_qs_env(qs_env, admm_env=admm_env)
CALL dbcsr_copy(ec_env%z_admm(ispin)%matrix, p_env%p1_admm(ispin)%matrix)
END DO
END IF
! Get rid of MO environment again
IF (dft_control%qs_control%do_ls_scf) THEN
DO ispin = 1, nspins
CALL deallocate_mo_set(mos(ispin)%mo_set)
END DO
IF (ASSOCIATED(qs_env%mos)) THEN
DO ispin = 1, SIZE(qs_env%mos)
CALL deallocate_mo_set(qs_env%mos(ispin)%mo_set)
END DO
DEALLOCATE (qs_env%mos)
END IF
END IF
CALL linres_control_release(linres_control)
CALL timestop(handle)
@ -583,6 +602,7 @@ CONTAINS
DO ispin = 1, nspins
CALL dbcsr_scale(p_env%p1(ispin)%matrix, 0.5_dp)
END DO
IF (dft_control%do_admm) THEN
CALL get_qs_env(qs_env, admm_env=admm_env)
CPASSERT(ASSOCIATED(admm_env%work_orb_orb))
@ -794,19 +814,20 @@ CONTAINS
!> \param matrix_wz Energy-weighted linear response density
!> \param zehartree Hartree volume response contribution to stress tensor
!> \param zexc XC volume response contribution to stress tensor
!> \param zexc_aux_fit ADMM XC volume response contribution to stress tensor
!> \param rhopz_r Response density on real space grid
!> \param p_env ...
!> \param ex_env ...
! **************************************************************************************************
SUBROUTINE response_force(qs_env, vh_rspace, vxc_rspace, vtau_rspace, vadmm_rspace, &
matrix_hz, matrix_pz, matrix_pz_admm, matrix_wz, &
zehartree, zexc, rhopz_r, p_env, ex_env)
zehartree, zexc, zexc_aux_fit, rhopz_r, p_env, ex_env)
TYPE(qs_environment_type), POINTER :: qs_env
TYPE(pw_type), INTENT(IN) :: vh_rspace
TYPE(pw_p_type), DIMENSION(:), POINTER :: vxc_rspace, vtau_rspace, vadmm_rspace
TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hz, matrix_pz, matrix_pz_admm, &
matrix_wz
REAL(KIND=dp), OPTIONAL :: zehartree, zexc
REAL(KIND=dp), OPTIONAL :: zehartree, zexc, zexc_aux_fit
TYPE(pw_p_type), DIMENSION(:), INTENT(IN), &
OPTIONAL :: rhopz_r
TYPE(qs_p_env_type), OPTIONAL :: p_env
@ -818,10 +839,11 @@ CONTAINS
nao, nao_aux, natom, nder, nimages, &
nspins
INTEGER, DIMENSION(:, :, :), POINTER :: cell_to_index
LOGICAL :: deriv2_analytic, distribute_fock_matrix, do_ex, do_hfx, hfx_treat_lsd_in_core, &
resp_only, s_mstruct_changed, use_virial
LOGICAL :: distribute_fock_matrix, do_ex, do_hfx, &
hfx_treat_lsd_in_core, resp_only, &
s_mstruct_changed, use_virial
REAL(KIND=dp) :: eh1, ehartree, ekin_mol, eps_filter, &
eps_ppnl, exc, fconv, focc
eps_ppnl, exc, exc_aux_fit, fconv, focc
REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: ftot1, ftot2, ftot3
REAL(KIND=dp), DIMENSION(3) :: fodeb
REAL(KIND=dp), DIMENSION(3, 3) :: h_stress, pv_loc, stdeb, sttot, sttot2
@ -856,7 +878,7 @@ CONTAINS
TYPE(qs_force_type), DIMENSION(:), POINTER :: force
TYPE(qs_kind_type), DIMENSION(:), POINTER :: qs_kind_set
TYPE(qs_ks_env_type), POINTER :: ks_env
TYPE(qs_rho_type), POINTER :: rho, rho_aux_fit, rhoz_aux
TYPE(qs_rho_type), POINTER :: rho, rho_aux_fit
TYPE(section_vals_type), POINTER :: hfx_section, xc_section
TYPE(task_list_type), POINTER :: task_list_aux_fit
TYPE(virial_type), POINTER :: virial
@ -877,7 +899,7 @@ CONTAINS
CPASSERT(PRESENT(p_env))
END IF
NULLIFY (ks_env, sab_orb, sac_ppl, sap_ppnl, virial)
NULLIFY (ks_env, sab_orb, sac_ppl, sap_ppnl, tauz_r, virial)
CALL get_qs_env(qs_env=qs_env, &
cell=cell, &
force=force, &
@ -1073,7 +1095,7 @@ CONTAINS
CALL total_qs_force(ftot2, force, atomic_kind_set)
fodeb(1:3) = ftot2(1:3, 1) - ftot1(1:3, 1)
CALL mp_sum(fodeb, para_env%group)
IF (iounit > 0) WRITE (iounit, "(T3,A,T30,3F16.8)") "DEBUG:: Force Pz*dHcore", fodeb
IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Pz*dHcore", fodeb
END IF
IF (debug_stress .AND. use_virial) THEN
stdeb = fconv*(virial%pv_virial - sttot)
@ -1123,9 +1145,6 @@ CONTAINS
END IF
IF (ASSOCIATED(vtau_rspace)) THEN
IF (use_virial) &
CALL cp_abort(__LOCATION__, "Stress tensor of the Harris functional with "// &
"tau-dependent functionals not implemented!")
IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
IF (debug_stress .AND. use_virial) stdeb = virial%pv_virial
DO ispin = 1, nspins
@ -1264,7 +1283,7 @@ CONTAINS
h_stress(:, :) = 0.0_dp
! calculate associated hartree potential
! This term appears twice in the derivation of the equations
! v_H{n_in]*n_z and v_H[n_z]*n_in
! v_H[n_in]*n_z and v_H[n_z]*n_in
! due to symmetry we only need to call this routine once,
! and count the Volume and Green function contribution
! which is stored in h_stress twice
@ -1520,19 +1539,18 @@ CONTAINS
CALL total_qs_force(ftot3, force, atomic_kind_set)
fodeb(1:3) = ftot3(1:3, 1) - ftot2(1:3, 1)
CALL mp_sum(fodeb, para_env%group)
IF (iounit > 0) WRITE (iounit, "(T3,A,T30,3F16.8)") "DEBUG:: Force Pin*V(rhoz)", fodeb
IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Pin*V(rhoz)", fodeb
END IF
CALL dbcsr_deallocate_matrix_set(scrm)
! Stress-tensor volume contributions
! These need to be applied at the end of qs_force
IF (use_virial) THEN
! Adding mixed Hartree energy twice, due to symmetry
zehartree = zehartree + 2.0_dp*ehartree
zexc = zexc + exc
END IF
! -----------------------------------------
! Apply ADMM exchange correction
! -----------------------------------------
IF (dft_control%do_admm) THEN
! volume term
exc_aux_fit = 0.0_dp
IF (qs_env%admm_env%aux_exch_func == do_admm_aux_exch_func_none) THEN
! nothing to do
NULLIFY (mpz, mhz, mhx, mhy)
@ -1568,7 +1586,13 @@ CONTAINS
END DO
!
xc_section => admm_env%xc_section_aux
! Stress-tensor: integration contribution direct term
! int Pz*v_xc[rho_admm]
IF (use_virial) THEN
pv_loc = virial%pv_virial
END IF
IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
IF (debug_stress .AND. use_virial) stdeb = virial%pv_virial
DO ispin = 1, nspins
CALL integrate_v_rspace(v_rspace=vadmm_rspace(ispin)%pw, &
hmat=mhx(ispin, 1), pmat=mpz(ispin, 1), &
@ -1580,6 +1604,16 @@ CONTAINS
CALL mp_sum(fodeb, para_env%group)
IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Pz*Vxc(rho_admm)", fodeb
END IF
IF (debug_stress .AND. use_virial) THEN
stdeb = fconv*(virial%pv_virial - pv_loc)
CALL mp_sum(stdeb, para_env%group)
IF (iounit > 0) WRITE (UNIT=iounit, FMT="(T2,A,T41,2(1X,ES19.11))") &
'STRESS| INT 1st Pz*dVxc(rho_admm) ', one_third_sum_diag(stdeb), det_3x3(stdeb)
END IF
! Stress-tensor Pz_admm*v_xc[rho_admm]
IF (use_virial) THEN
virial%pv_ehartree = virial%pv_ehartree + (virial%pv_virial - pv_loc)
END IF
!
NULLIFY (rho_g_aux, rho_r_aux, tau_r_aux, rhoz_g_aux, rhoz_r_aux)
CALL qs_rho_get(rho_aux_fit, rho_r=rho_r_aux, rho_g=rho_g_aux, tau_r=tau_r_aux)
@ -1600,21 +1634,59 @@ CONTAINS
task_list_external=task_list_aux_fit)
END DO
!
! Add ADMM volume contribution to stress tensor
IF (use_virial) THEN
! Stress tensor volume term: \int v_xc[n_in_admm]*n_z_admm
! vadmm_rspace already scaled, we need to unscale it!
DO ispin = 1, nspins
exc_aux_fit = exc_aux_fit + pw_integral_ab(rhoz_r_aux(ispin)%pw, vadmm_rspace(ispin)%pw)/ &
vadmm_rspace(ispin)%pw%pw_grid%dvol
END DO
IF (debug_stress) THEN
stdeb = -1.0_dp*fconv*exc_aux_fit
IF (iounit > 0) WRITE (UNIT=iounit, FMT="(T2,A,T43,2(1X,ES19.11))") &
'STRESS| VOL 1st eps_XC[n_in_admm]*n_z_admm', one_third_sum_diag(stdeb), det_3x3(stdeb)
END IF
END IF
!
NULLIFY (v_xc)
deriv2_analytic = section_get_lval(xc_section, "2ND_DERIV_ANALYTICAL")
IF (deriv2_analytic) THEN
CALL qs_fxc_analytic(rho_aux_fit, rhoz_r_aux, Null(), xc_section, auxbas_pw_pool, .FALSE., v_xc, v_xc_tau)
ELSE
CPABORT("NYA 00005")
NULLIFY (rhoz_aux)
CALL qs_rho_create(rhoz_aux)
CALL qs_rho_set(rhoz_aux, rho_r=rhoz_r_aux, rho_g=rhoz_g_aux)
CALL qs_fxc_fdiff(ks_env, rho_aux_fit, rhoz_aux, xc_section, 6, .FALSE., v_xc, tau_r)
DEALLOCATE (rhoz_aux)
IF (use_virial) virial%pv_xc = 0.0_dp
CALL create_kernel(qs_env=qs_env, &
vxc=v_xc, &
vxc_tau=v_xc_tau, &
rho=rho_aux_fit, &
rho1_r=rhoz_r_aux, &
rho1_g=rhoz_g_aux, &
tau1_r=tau_r_aux, &
xc_section=xc_section, &
compute_virial=use_virial, &
virial_xc=virial%pv_xc)
! Stress-tensor ADMM-kernel GGA contribution
IF (use_virial) THEN
virial%pv_exc = virial%pv_exc + virial%pv_xc
virial%pv_virial = virial%pv_virial + virial%pv_xc
END IF
IF (debug_stress .AND. use_virial) THEN
stdeb = 1.0_dp*fconv*virial%pv_xc
CALL mp_sum(stdeb, para_env%group)
IF (iounit > 0) WRITE (UNIT=iounit, FMT="(T2,A,T41,2(1X,ES19.11))") &
'STRESS| GGA 2nd Pin_admm*dK*rhoz_admm', one_third_sum_diag(stdeb), det_3x3(stdeb)
END IF
!
CALL qs_rho_get(rho_aux_fit, rho_ao_kp=matrix_p)
! Stress-tensor Pin*dK*rhoz_admm
IF (use_virial) THEN
virial%pv_ehartree = virial%pv_ehartree + (virial%pv_virial - pv_loc)
END IF
IF (debug_forces) fodeb(1:3) = force(1)%rho_elec(1:3, 1)
IF (debug_stress .AND. use_virial) stdeb = virial%pv_virial
DO ispin = 1, nspins
CALL dbcsr_set(mhy(ispin, 1)%matrix, 0.0_dp)
CALL pw_scale(v_xc(ispin)%pw, v_xc(ispin)%pw%pw_grid%dvol)
@ -1628,6 +1700,16 @@ CONTAINS
CALL mp_sum(fodeb, para_env%group)
IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Pin*dK*rhoz_admm ", fodeb
END IF
IF (debug_stress .AND. use_virial) THEN
stdeb = fconv*(virial%pv_virial - pv_loc)
CALL mp_sum(stdeb, para_env%group)
IF (iounit > 0) WRITE (UNIT=iounit, FMT="(T2,A,T41,2(1X,ES19.11))") &
'STRESS| INT 2nd Pin*dK*rhoz_admm ', one_third_sum_diag(stdeb), det_3x3(stdeb)
END IF
! Stress-tensor Pin*dK*rhoz_admm
IF (use_virial) THEN
virial%pv_ehartree = virial%pv_ehartree + (virial%pv_virial - pv_loc)
END IF
DO ispin = 1, nspins
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_xc(ispin)%pw)
CALL pw_pool_give_back_pw(auxbas_pw_pool, rhoz_r_aux(ispin)%pw)
@ -1654,8 +1736,12 @@ CONTAINS
CALL dbcsr_release(dbwork)
DEALLOCATE (dbwork)
CALL dbcsr_deallocate_matrix_set(mpz)
END IF
END IF
END IF ! qs_env%admm_env%aux_exch_func == do_admm_aux_exch_func_none
END IF ! do_admm
! -----------------------------------------
! HFX
! -----------------------------------------
! HFX
hfx_section => section_vals_get_subs_vals(xc_section, "HF")
@ -1667,10 +1753,15 @@ CONTAINS
i_rep_section=1)
mspin = 1
IF (hfx_treat_lsd_in_core) mspin = nspins
IF (use_virial) virial%pv_fock_4c = 0.0_dp
!
CALL get_qs_env(qs_env=qs_env, rho=rho, x_data=x_data, &
s_mstruct_changed=s_mstruct_changed)
distribute_fock_matrix = .TRUE.
! -----------------------------------------
! HFX-ADMM
! -----------------------------------------
IF (dft_control%do_admm) THEN
CALL get_qs_env(qs_env=qs_env, admm_env=admm_env)
CALL get_admm_env(admm_env, matrix_s_aux_fit=scrm, rho_aux_fit=rho_aux_fit)
@ -1773,6 +1864,9 @@ CONTAINS
END IF
DEALLOCATE (mpd)
ELSE
! -----------------------------------------
! conventional HFX
! -----------------------------------------
ALLOCATE (mpz(nspins, 1), mhz(nspins, 1))
DO ispin = 1, nspins
mhz(ispin, 1)%matrix => matrix_hz(ispin)%matrix
@ -1796,9 +1890,16 @@ CONTAINS
DEALLOCATE (mhz, mpz)
END IF
! -----------------------------------------
! HFX FORCES
! -----------------------------------------
resp_only = .TRUE.
IF (debug_forces) fodeb(1:3) = force(1)%fock_4c(1:3, 1)
IF (dft_control%do_admm) THEN
! -----------------------------------------
! HFX-ADMM FORCES
! -----------------------------------------
CALL qs_rho_get(rho_aux_fit, rho_ao_kp=matrix_p)
NULLIFY (matrix_pza)
CALL dbcsr_allocate_matrix_set(matrix_pza, nspins)
@ -1826,6 +1927,9 @@ CONTAINS
END IF
CALL dbcsr_deallocate_matrix_set(matrix_pza)
ELSE
! -----------------------------------------
! conventional HFX FORCES
! -----------------------------------------
CALL qs_rho_get(rho, rho_ao_kp=matrix_p)
IF (x_data(1, 1)%do_hfx_ri) THEN
@ -1837,12 +1941,37 @@ CONTAINS
CALL derivatives_four_center(qs_env, matrix_p, mpa, hfx_section, para_env, &
1, use_virial, resp_only=resp_only)
END IF
END IF ! do_admm
IF (use_virial) THEN
virial%pv_exx = virial%pv_exx - virial%pv_fock_4c
virial%pv_virial = virial%pv_virial - virial%pv_fock_4c
virial%pv_calculate = .FALSE.
END IF
IF (debug_forces) THEN
fodeb(1:3) = force(1)%fock_4c(1:3, 1) - fodeb(1:3)
CALL mp_sum(fodeb, para_env%group)
IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Pz*hfx ", fodeb
END IF
IF (debug_stress .AND. use_virial) THEN
stdeb = -1.0_dp*fconv*virial%pv_fock_4c
CALL mp_sum(stdeb, para_env%group)
IF (iounit > 0) WRITE (UNIT=iounit, FMT="(T2,A,T41,2(1X,ES19.11))") &
'STRESS| Pz*hfx ', one_third_sum_diag(stdeb), det_3x3(stdeb)
END IF
END IF ! do_hfx
! Stress-tensor volume contributions
! These need to be applied at the end of qs_force
IF (use_virial) THEN
! Adding mixed Hartree energy twice, due to symmetry
zehartree = zehartree + 2.0_dp*ehartree
zexc = zexc + exc
! ADMM contribution handled differently in qs_force
IF (dft_control%do_admm) THEN
zexc_aux_fit = zexc_aux_fit + exc_aux_fit
END IF
END IF
! Overlap matrix
@ -1900,10 +2029,10 @@ CONTAINS
CALL total_qs_force(ftot2, force, atomic_kind_set)
fodeb(1:3) = ftot2(1:3, 1) - ftot1(1:3, 1)
CALL mp_sum(fodeb, para_env%group)
IF (iounit > 0) WRITE (iounit, "(T3,A,T30,3F16.8)") "DEBUG:: Response Force", fodeb
IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Response Force", fodeb
fodeb(1:3) = ftot2(1:3, 1)
CALL mp_sum(fodeb, para_env%group)
IF (iounit > 0) WRITE (iounit, "(T3,A,T30,3F16.8)") "DEBUG:: Total Force ", fodeb
IF (iounit > 0) WRITE (iounit, "(T3,A,T33,3F16.8)") "DEBUG:: Total Force ", fodeb
DEALLOCATE (ftot1, ftot2, ftot3)
END IF
@ -2325,6 +2454,12 @@ CONTAINS
END DO
DEALLOCATE (v_admm_rspace)
END IF
IF (ASSOCIATED(v_admm_tau_rspace)) THEN
DO ispin = 1, nspins
CALL pw_pool_give_back_pw(auxbas_pw_pool, v_admm_tau_rspace(ispin)%pw)
END DO
DEALLOCATE (v_admm_tau_rspace)
END IF
CALL timestop(handle)

60
tests/QS/regtest-dcdft-force/N2_t01.inp Normal file
View file

@ -0,0 +1,60 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
&PRINT
&DERIVATIVES
&END
&END
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 300
&END MGRID
&QS
EPS_DEFAULT 1.E-12
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-7
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZV-GTH-BLYP
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 2
&END
&END

60
tests/QS/regtest-dcdft-force/N2_t02.inp Normal file
View file

@ -0,0 +1,60 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
&PRINT
&DERIVATIVES
&END
&END
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 300
&END MGRID
&QS
EPS_DEFAULT 1.E-12
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZV-GTH-BLYP
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 2
&END
&END

60
tests/QS/regtest-dcdft-force/N2_t03.inp Normal file
View file

@ -0,0 +1,60 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
&PRINT
&DERIVATIVES
&END
&END
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZV-GTH-BLYP
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END

61
tests/QS/regtest-dcdft-force/N2_t04.inp Normal file
View file

@ -0,0 +1,61 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
&PRINT
&DERIVATIVES
&END
&END
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
REL_CUTOFF 40
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZV-GTH-BLYP
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 2
&END
&END

58
tests/QS/regtest-dcdft-force/N2_t05.inp Normal file
View file

@ -0,0 +1,58 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL
&MGGA_X_TPSS
&END
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END

63
tests/QS/regtest-dcdft-force/N2_t06.inp Normal file
View file

@ -0,0 +1,63 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL
&MGGA_X_TPSS
&END
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END

63
tests/QS/regtest-dcdft-force/N2_t07.inp Normal file
View file

@ -0,0 +1,63 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD AO_ORTHO
PRECONDITIONER MULTI_LEVEL
&END
&XC
&XC_FUNCTIONAL
&MGGA_X_BR89
&END
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END

64
tests/QS/regtest-dcdft-force/N2_t08.inp Normal file
View file

@ -0,0 +1,64 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD AO_ORTHO
PRECONDITIONER MULTI_LEVEL
MAX_ITER 2
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL
&MGGA_X_BR89
&END
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END

66
tests/QS/regtest-dcdft-force/N2_t09.inp Normal file
View file

@ -0,0 +1,66 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
&PRINT
&DERIVATIVES
&END
&END
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
REL_CUTOFF 40
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL NONE
&END
&HF
&SCREENING
EPS_SCHWARZ 1.0E-14
&END
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZV-GTH-BLYP
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END

67
tests/QS/regtest-dcdft-force/N2_t10.inp Normal file
View file

@ -0,0 +1,67 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
&PRINT
&DERIVATIVES
&END
&END
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
REL_CUTOFF 20
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD AO_ORTHO
PRECONDITIONER MULTI_LEVEL
MAX_ITER 2
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL NONE
&END
&HF
&SCREENING
EPS_SCHWARZ 1.0E-14
&END
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 5.0 5.0 5.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZV-GTH-BLYP
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END

60
tests/QS/regtest-dcdft-force/N2_t11.inp Normal file
View file

@ -0,0 +1,60 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
&PRINT
&DERIVATIVES
&END
&END
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PBE0
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZV-GTH-BLYP
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END

61
tests/QS/regtest-dcdft-force/N2_t12.inp Normal file
View file

@ -0,0 +1,61 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
&PRINT
&DERIVATIVES
&END
&END
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD AO_ORTHO
PRECONDITIONER MULTI_LEVEL
MAX_ITER 2
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PBE0
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZV-GTH-BLYP
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END

79
tests/QS/regtest-dcdft-force/N2_t13.inp Normal file
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@ -0,0 +1,79 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
# &PRINT
# &DERIVATIVES
# &END
# &END
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_ADMM
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC NONE
EXCH_SCALING_MODEL NONE
METHOD BASIS_PROJECTION
&END
&MGRID
CUTOFF 300
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL NONE
&END
&HF
&SCREENING
EPS_SCHWARZ 1.0E-14
&END
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
BASIS_SET AUX_FIT FIT3
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END

80
tests/QS/regtest-dcdft-force/N2_t14.inp Normal file
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@ -0,0 +1,80 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
# &PRINT
# &DERIVATIVES
# &END
# &END
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_ADMM
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC NONE
EXCH_SCALING_MODEL NONE
METHOD BASIS_PROJECTION
&END
&MGRID
CUTOFF 300
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD AO_ORTHO
PRECONDITIONER MULTI_LEVEL
MAX_ITER 2
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL NONE
&END
&HF
&SCREENING
EPS_SCHWARZ 1.0E-14
&END
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
BASIS_SET AUX_FIT FIT3
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END

80
tests/QS/regtest-dcdft-force/N2_t15.inp Normal file
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@ -0,0 +1,80 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
# &PRINT
# &DERIVATIVES
# &END
# &END
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_ADMM
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC DEFAULT
EXCH_SCALING_MODEL NONE
METHOD BASIS_PROJECTION
&END
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
MAX_ITER 5
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-5
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL NONE
&END
&HF
&SCREENING
EPS_SCHWARZ 1.0E-8
&END
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
BASIS_SET AUX_FIT FIT3
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END

80
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@ -0,0 +1,80 @@
&FORCE_EVAL
METHOD Quickstep
&DFT
# &PRINT
# &DERIVATIVES
# &END
# &END
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_ADMM
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC DEFAULT
EXCH_SCALING_MODEL NONE
METHOD BASIS_PROJECTION
&END
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD AO_ORTHO
PRECONDITIONER MULTI_LEVEL
MAX_ITER 2
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-5
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL NONE
&END
&HF
&SCREENING
EPS_SCHWARZ 1.0E-14
&END
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
BASIS_SET AUX_FIT FIT3
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE GEO_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
&END
&END

37
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# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
# Density-corrected DFT Force tests
# LDA - LDA
N2_t01.inp 11 1e-12 -19.811978822953012
# LDA - PBE
N2_t02.inp 11 1e-11 -19.918999952069047
# PBE - LDA
N2_t03.inp 11 1e-11 -19.810879217896087
# PBE - PBE
N2_t04.inp 11 1e-12 -19.919507647923325
# LDA - TPSS MO solver
N2_t05.inp 11 5e-12 -19.597072615859805
# TPSS - LDA MO solver
N2_t06.inp 11 5e-12 -19.794531050533937
# LDA - BR89 AO solver
N2_t07.inp 11 1e-12 -19.518445253058768
# BR89 - LDA AO solver
N2_t08.inp 11 1e-12 -19.794774602971181
# HFX - PBE
N2_t09.inp 11 1e-12 -19.910974562359936
# HFX - PBE AO solver
N2_t10.inp 11 1e-12 -19.910894021392888
# PBE0 - LDA
N2_t11.inp 11 1e-12 -19.807038516382899
# PBE0 - LDA AO solver
N2_t12.inp 11 1e-12 -19.807038021121674
# HFX-ADMM-NONE - PBE
N2_t13.inp 11 1e-12 -19.890454327406964
# HFX-ADMM-NONE - PBE AO solver
N2_t14.inp 11 1e-12 -19.890468780431696
# HFX-ADMM-DEFAULT - PBE
N2_t15.inp 11 1e-12 -19.894462675351377
# HFX-ADMM-DEFAULT - PBE AO solver
N2_t16.inp 11 1e-12 -19.894473078176457
#EOF

64
tests/QS/regtest-dcdft-stress/N2_t01.inp Normal file
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&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

65
tests/QS/regtest-dcdft-stress/N2_t02.inp Normal file
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&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD AO_ORTHO
PRECONDITIONER MULTI_LEVEL
MAX_ITER 2
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

64
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&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

65
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&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD AO_ORTHO
PRECONDITIONER MULTI_LEVEL
MAX_ITER 2
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

66
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@ -0,0 +1,66 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL
&MGGA_X_TPSS
&END
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

71
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@ -0,0 +1,71 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL
&MGGA_X_TPSS
&END
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

71
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@ -0,0 +1,71 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD AO_ORTHO
PRECONDITIONER MULTI_LEVEL
&END
&XC
&XC_FUNCTIONAL
&MGGA_X_BR89
&END
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

72
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@ -0,0 +1,72 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD AO_ORTHO
PRECONDITIONER MULTI_LEVEL
MAX_ITER 2
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL
&MGGA_X_BR89
&END
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

71
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@ -0,0 +1,71 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
REL_CUTOFF 20
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
MAX_ITER 3
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-5
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL NONE
&END
&HF
&SCREENING
EPS_SCHWARZ 1.0E-14
&END
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

71
tests/QS/regtest-dcdft-stress/N2_t10.inp Normal file
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@ -0,0 +1,71 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
REL_CUTOFF 20
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD AO_ORTHO
PRECONDITIONER MULTI_LEVEL
MAX_ITER 2
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-5
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL NONE
&END
&HF
&SCREENING
EPS_SCHWARZ 1.0E-14
&END
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

64
tests/QS/regtest-dcdft-stress/N2_t11.inp Normal file
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@ -0,0 +1,64 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PBE0
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL LOW
&END GLOBAL

65
tests/QS/regtest-dcdft-stress/N2_t12.inp Normal file
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@ -0,0 +1,65 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD AO_ORTHO
PRECONDITIONER MULTI_LEVEL
MAX_ITER 2
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PBE0
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE ENERGY_FORCE
PRINT_LEVEL LOW
&END GLOBAL

83
tests/QS/regtest-dcdft-stress/N2_t13.inp Normal file
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@ -0,0 +1,83 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_ADMM
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC NONE
EXCH_SCALING_MODEL NONE
METHOD BASIS_PROJECTION
&END
&MGRID
CUTOFF 200
REL_CUTOFF 20
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL NONE
&END
&HF
&SCREENING
EPS_SCHWARZ 1.0E-14
&END
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
BASIS_SET AUX_FIT FIT3
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

83
tests/QS/regtest-dcdft-stress/N2_t14.inp Normal file
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@ -0,0 +1,83 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_ADMM
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC NONE
EXCH_SCALING_MODEL NONE
METHOD BASIS_PROJECTION
&END
&MGRID
CUTOFF 200
REL_CUTOFF 20
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD AO_ORTHO
PRECONDITIONER MULTI_LEVEL
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL NONE
&END
&HF
&SCREENING
EPS_SCHWARZ 1.0E-14
&END
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
BASIS_SET AUX_FIT FIT3
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

83
tests/QS/regtest-dcdft-stress/N2_t15.inp Normal file
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@ -0,0 +1,83 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_ADMM
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC DEFAULT
EXCH_SCALING_MODEL NONE
METHOD BASIS_PROJECTION
&END
&MGRID
CUTOFF 200
REL_CUTOFF 20
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL NONE
&END
&HF
&SCREENING
EPS_SCHWARZ 1.0E-14
&END
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
BASIS_SET AUX_FIT FIT3
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

83
tests/QS/regtest-dcdft-stress/N2_t16.inp Normal file
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@ -0,0 +1,83 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_ADMM
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC DEFAULT
EXCH_SCALING_MODEL NONE
METHOD BASIS_PROJECTION
&END
&MGRID
CUTOFF 200
REL_CUTOFF 20
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL DCDFT
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD AO_ORTHO
PRECONDITIONER MULTI_LEVEL
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL NONE
&END
&HF
&SCREENING
EPS_SCHWARZ 1.0E-14
&END
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
BASIS_SET AUX_FIT FIT3
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

37
tests/QS/regtest-dcdft-stress/TEST_FILES Normal file
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@ -0,0 +1,37 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
# Density-corrected DFT Stress tensor tests
# LDA - PBE MO solver
N2_t01.inp 31 1e-05 3.27841013742E+01
# LDA - PBE AO solver
N2_t02.inp 31 1e-05 3.27915201801E+01
# PBE - LDA MO solver
N2_t03.inp 31 1e-05 3.27261434593E+01
# PBE - LDA AO solver
N2_t04.inp 31 1e-05 3.27915201801E+01
# LDA - TPSS MO solver
N2_t05.inp 31 1e-05 2.76973145058E+01
# TPSS - LDA MO solver
N2_t06.inp 31 1e-05 -5.02530331310E+02
# LDA - BR89 AO solver
N2_t07.inp 31 1e-05 -5.03370759578E+02
# BR89 - LDA AO solver
N2_t08.inp 31 1e-05 -5.02524932385E+02
# HFX - PBE MO solver
N2_t09.inp 31 1e-05 6.87213341923E+01
# HFX - PBE AO solver
N2_t10.inp 31 1e-05 6.90331816280E+01
# PBE0 - PADE MO solver
N2_t11.inp 31 1e-05 -4.60746606987E+02
# PBE0 - PADE AO solver
N2_t12.inp 31 1e-05 -4.60764171148E+02
# HFX-ADMM-NONE - PBE MO solver
N2_t13.inp 31 1e-05 -4.97852690104E+02
# HFX-ADMM-NONE - PBE AO solver
N2_t14.inp 31 1e-05 -4.97852717316E+02
# HFX-ADMM-DEFAULT - PBE MO solver
N2_t15.inp 31 1e-05 -4.98121970425E+02
# HFX-ADMM-DEFAULT - PBE AO solver
N2_t16.inp 31 1e-05 -4.98121969330E+02
#EOF

8
tests/QS/regtest-ec-force-meta/TEST_FILES
View file

@ -1,8 +0,0 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
N2_tpss_pade.inp 1 1e-12 -19.52888605962090
N2_pade_tpss.inp 1 1e-12 -19.79534215334482
N2_br89_pade.inp 1 1e-12 -19.51922270784055
N2_pade_br89.inp 1 1e-12 -19.79514891375846
#EOF

8
tests/QS/regtest-ec-force/N2_t03.inp
View file

@ -8,7 +8,7 @@
BASIS_SET_FILE_NAME BASIS_SET
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 300
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-12
@ -21,7 +21,7 @@
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&XC_FUNCTIONAL PADE
&END
&END XC
&END ENERGY_CORRECTION
@ -30,13 +30,13 @@
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PADE
&XC_FUNCTIONAL PBE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 6.0 6.0 6.0
ABC 5.0 5.0 5.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000

46
tests/QS/regtest-ec-force/TEST_FILES
View file

@ -1,19 +1,35 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
N2_t01.inp 1 1e-12 -19.81197882293305
N2_t02.inp 1 5e-12 -19.81193992209264
N2_t03.inp 1 5e-12 -19.81193992209264
N2_t04.inp 1 1e-12 -19.91950764923067
N2_t05.inp 1 5e-11 -19.45601327358312
N2_t06.inp 1 5e-11 -19.89228099201857
N2_t07.inp 1 1e-11 -19.44508292698253
N2_t08.inp 1 5e-11 -19.54242231073764
N2_t08b.inp 1 5e-11 -19.54242225427242
N2_t09.inp 1 5e-12 -19.52266035514095
N2_t10.inp 1 1e-12 -19.10767135870040
N2_t11.inp 1 1e-12 -19.87201569403329
N2_t12.inp 1 1e-12 -19.87215956274964
N2_t13.inp 1 1e-12 -19.87400375270014
N2_t14.inp 1 5e-10 -19.87377227302795
# Harris functional energy correction force tests
# PADE - PADE MO solver
N2_t01.inp 11 1e-12 -19.811978822934346
# PADE - PBE
N2_t02.inp 11 5e-12 -19.920157485812176
# PBE - PADE
N2_t03.inp 11 5e-11 -19.812276059625223
# PBE - PBE
N2_t04.inp 11 1e-12 -19.919507649230656
# NONE - PBE
N2_t05.inp 11 5e-11 -19.921963323203908
# PBE0 - PADE
N2_t06.inp 11 5e-11 -19.812023408523121
# PADE - PADE w/ Harris basis
N2_t07.inp 11 1e-11 -19.971002008270300
# PBE - PBE w/ Harris basis
N2_t08.inp 11 5e-11 -20.085007089026508
# PBE0 - PBE w/ Harris basis AO solver
N2_t08b.inp 11 5e-11 -20.085007124872416
# PBE0 - PBE w/ Harris basis
N2_t09.inp 11 5e-12 -20.088188602650991
# HFX - PBE w/ Harris basis
N2_t10.inp 11 1e-12 -20.097436479043111
# HFX-ADMM-NONE - PBE
N2_t11.inp 11 1e-12 -19.903215469949565
# PBE0-ADMM-NONE - PBE w/ Harris basis
N2_t12.inp 11 1e-12 -19.927659891608339
# PBE0-ADMM-DEFAULT - PBE
N2_t13.inp 11 1e-12 -19.903137808157719
# PBE0-ADMM-DEFAULT - PBE w/ Harris basis
N2_t14.inp 11 5e-10 -19.927232210625430
#EOF

10
tests/QS/regtest-ec-force-meta/N2_br89_pade.inp → tests/QS/regtest-ec-meta/N2_br89_pade.inp
View file

@ -26,10 +26,10 @@
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL
&MGGA_X_BR89
&END
&END
&XC_FUNCTIONAL
&MGGA_X_BR89
&END
&END
&END XC
&POISSON
PERIODIC NONE
@ -58,7 +58,7 @@
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
MAX_ITER 1
&END
&END

71
tests/QS/regtest-ec-meta/N2_br89_pade_stress.inp Normal file
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@ -0,0 +1,71 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-7
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL
&MGGA_X_BR89
&END
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2_br89_pade
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

7
tests/QS/regtest-ec-force-meta/N2_pade_br89.inp → tests/QS/regtest-ec-meta/N2_pade_br89.inp
View file

@ -13,8 +13,9 @@
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
METHOD AO_ORTHO
PRECONDITIONER MULTI_LEVEL
MAX_ITER 2
&END
&XC
&XC_FUNCTIONAL
@ -58,7 +59,7 @@
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
MAX_ITER 1
&END
&END

72
tests/QS/regtest-ec-meta/N2_pade_br89_stress.inp Normal file
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@ -0,0 +1,72 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD AO_ORTHO
PRECONDITIONER MULTI_LEVEL
MAX_ITER 2
&END
&XC
&XC_FUNCTIONAL
&MGGA_X_BR89
&END
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-7
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2_pade_br89
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

2
tests/QS/regtest-ec-force-meta/N2_pade_tpss.inp → tests/QS/regtest-ec-meta/N2_pade_tpss.inp
View file

@ -58,7 +58,7 @@
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
MAX_ITER 1
&END
&END

71
tests/QS/regtest-ec-meta/N2_pade_tpss_stress.inp Normal file
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@ -0,0 +1,71 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL
&MGGA_X_TPSS
&END
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2_pade_tpss
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

10
tests/QS/regtest-ec-force-meta/N2_tpss_pade.inp → tests/QS/regtest-ec-meta/N2_tpss_pade.inp
View file

@ -26,10 +26,10 @@
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL
&MGGA_X_TPSS
&END
&END
&XC_FUNCTIONAL
&MGGA_X_TPSS
&END
&END
&END XC
&POISSON
PERIODIC NONE
@ -58,7 +58,7 @@
&END GLOBAL
&MOTION
&GEO_OPT
MAX_ITER 1
MAX_ITER 1
&END
&END

71
tests/QS/regtest-ec-meta/N2_tpss_pade_stress.inp Normal file
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@ -0,0 +1,71 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-7
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL
&MGGA_X_TPSS
&END
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2_tpss_pade
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

20
tests/QS/regtest-ec-meta/TEST_FILES Normal file
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@ -0,0 +1,20 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
# FORCE: PADE - TPSS MO solver
N2_pade_tpss.inp 11 1e-12 -19.529546812850718
# FORCE: TPSS - PADE MO solver
N2_tpss_pade.inp 11 1e-12 -19.795492393131141
# FORCE: PADE - BR89 AO solver
N2_pade_br89.inp 11 1e-12 -19.519044036224891
# FORCE: BR89 - PADE AO solver
N2_br89_pade.inp 11 1e-12 -19.795370307536491
# STRESS: PADE - TPSS MO solver
N2_pade_tpss_stress.inp 31 1e-05 -5.01969865527E+02
# STRESS: TPSS - PADE MO solver
N2_tpss_pade_stress.inp 31 1e-05 -5.02652401254E+02
# STRESS: PADE - BR89 AO solver
N2_pade_br89_stress.inp 31 1e-05 -5.03273252086E+02
# STRESS: BR89 - PADE AO solver
N2_br89_pade_stress.inp 31 1e-05 -5.02543292201E+02
#EOF

63
tests/QS/regtest-ec-stress/N2_t01.inp Normal file
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@ -0,0 +1,63 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

63
tests/QS/regtest-ec-stress/N2_t02.inp Normal file
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@ -0,0 +1,63 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

63
tests/QS/regtest-ec-stress/N2_t03.inp Normal file
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@ -0,0 +1,63 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

63
tests/QS/regtest-ec-stress/N2_t04.inp Normal file
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@ -0,0 +1,63 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

74
tests/QS/regtest-ec-stress/N2_t05.inp Normal file
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@ -0,0 +1,74 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL NONE
&END
&HF
&SCREENING
EPS_SCHWARZ 1.0E-14
&END
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

68
tests/QS/regtest-ec-stress/N2_t06.inp Normal file
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@ -0,0 +1,68 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PBE0
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

71
tests/QS/regtest-ec-stress/N2_t07.inp Normal file
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@ -0,0 +1,71 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS HARRIS
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-8
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PADE
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB SZV-GTH
BASIS_SET HARRIS DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 2
&END
&END

69
tests/QS/regtest-ec-stress/N2_t08.inp Normal file
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@ -0,0 +1,69 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS HARRIS
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB SZV-GTH
BASIS_SET HARRIS DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

65
tests/QS/regtest-ec-stress/N2_t08b.inp Normal file
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@ -0,0 +1,65 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS HARRIS
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-7
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB SZV-GTH
BASIS_SET HARRIS DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 2
&END
&END

70
tests/QS/regtest-ec-stress/N2_t09.inp Normal file
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@ -0,0 +1,70 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS HARRIS
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-7
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PBE0
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.511111
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB SZV-GTH
BASIS_SET HARRIS DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 2
&END
&END

76
tests/QS/regtest-ec-stress/N2_t10.inp Normal file
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@ -0,0 +1,76 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
&MGRID
CUTOFF 400
&END MGRID
&QS
EPS_DEFAULT 1.E-14
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS HARRIS
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-8
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL NONE
&END
&HF
&SCREENING
EPS_SCHWARZ 1.0E-14
&END
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB SZV-GTH
BASIS_SET HARRIS DZVP-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

78
tests/QS/regtest-ec-stress/N2_t11.inp Normal file
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@ -0,0 +1,78 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
COMPONENTS
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_ADMM
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC NONE
EXCH_SCALING_MODEL NONE
METHOD BASIS_PROJECTION
&END
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-7
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PBE0
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
BASIS_SET AUX_FIT FIT3
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 1
&END
&END

78
tests/QS/regtest-ec-stress/N2_t12.inp Normal file
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@ -0,0 +1,78 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_ADMM
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC NONE
EXCH_SCALING_MODEL NONE
METHOD BASIS_PROJECTION
&END
&MGRID
CUTOFF 300
&END MGRID
&QS
EPS_DEFAULT 1.E-12
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS HARRIS
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-7
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PBE0
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
BASIS_SET AUX_FIT FIT3
BASIS_SET HARRIS TZV2P-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 2
&END
&END

76
tests/QS/regtest-ec-stress/N2_t13.inp Normal file
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@ -0,0 +1,76 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_ADMM
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC DEFAULT
EXCH_SCALING_MODEL NONE
METHOD BASIS_PROJECTION
&END
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS ORBITAL
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-6
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PBE0
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
BASIS_SET AUX_FIT FIT3
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 2
&END
&END

78
tests/QS/regtest-ec-stress/N2_t14.inp Normal file
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@ -0,0 +1,78 @@
&FORCE_EVAL
METHOD Quickstep
STRESS_TENSOR ANALYTICAL
&PRINT
&FORCES
&END FORCES
&STRESS_TENSOR
&END STRESS_TENSOR
&END
&DFT
BASIS_SET_FILE_NAME GTH_BASIS_SETS
POTENTIAL_FILE_NAME GTH_POTENTIALS
BASIS_SET_FILE_NAME BASIS_ADMM
&AUXILIARY_DENSITY_MATRIX_METHOD
ADMM_PURIFICATION_METHOD NONE
EXCH_CORRECTION_FUNC DEFAULT
EXCH_SCALING_MODEL NONE
METHOD BASIS_PROJECTION
&END
&MGRID
CUTOFF 200
&END MGRID
&QS
EPS_DEFAULT 1.E-10
&END QS
&ENERGY_CORRECTION
ENERGY_FUNCTIONAL HARRIS
HARRIS_BASIS HARRIS
&RESPONSE_SOLVER
METHOD MO_SOLVER
PRECONDITIONER FULL_SINGLE_INVERSE
&END
&XC
&XC_FUNCTIONAL PBE
&END
&END XC
&END ENERGY_CORRECTION
&SCF
EPS_SCF 1.0E-7
SCF_GUESS ATOMIC
&END
&XC
&XC_FUNCTIONAL PBE0
&END
&END XC
&POISSON
PERIODIC NONE
POISSON_SOLVER MT
&END
&END DFT
&SUBSYS
&CELL
ABC 4.0 4.0 4.0
PERIODIC NONE
&END CELL
&COORD
N 0.400000 0.000000 0.500000
N -0.400000 0.000000 -0.500000
&END COORD
&KIND N
BASIS_SET ORB DZVP-GTH
BASIS_SET AUX_FIT FIT3
BASIS_SET HARRIS TZV2P-GTH
POTENTIAL GTH-PADE-q5
&END KIND
&END SUBSYS
&END FORCE_EVAL
&GLOBAL
PROJECT N2
RUN_TYPE CELL_OPT
PRINT_LEVEL LOW
&END GLOBAL
&MOTION
&CELL_OPT
MAX_ITER 2
&END
&END

35
tests/QS/regtest-ec-stress/TEST_FILES Normal file
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@ -0,0 +1,35 @@
# runs are executed in the same order as in this file
# the second field tells which test should be run in order to compare with the last available output
# see regtest/TEST_FILES
# Harris functional energy correction stress tensor tests
# PADE - PADE MO solver
N2_t01.inp 31 1e-05 3.26443566797E+01
# PADE - PBE
N2_t02.inp 31 5e-05 3.26450578945E+01
# PBE - PADE
N2_t03.inp 31 5e-05 3.25833150889E+01
# PBE - PBE
N2_t04.inp 31 1e-05 3.27026970587E+01
# HFX - PBE
N2_t05.inp 31 5e-05 -4.99918272376E+02
# PBE0 - PADE
N2_t06.inp 31 5e-05 -5.02611808106E+02
# PADE - PADE w/ Harris basis
N2_t07.inp 31 1e-05 -5.09706561950E+02
# PBE - PBE w/ Harris basis
N2_t08.inp 31 5e-05 -4.40020265431E+02
# PBE0 - PBE w/ Harris basis AO solver
N2_t08b.inp 31 5e-05 -5.04243430029E+02
# PBE0 - PBE w/ Harris basis
N2_t09.inp 31 5e-05 -5.06200216764E+02
# HFX - PBE w/ Harris basis
N2_t10.inp 31 1e-05 -4.39582087759E+02
# HFX-ADMM-NONE - PBE
N2_t11.inp 31 1e-05 -4.99281462627E+02
# PBE0-ADMM-NONE - PBE w/ Harris basis
N2_t12.inp 31 1e-05 -5.69367982783E+02
# PBE0-ADMM-DEFAULT - PBE
N2_t13.inp 31 1e-05 -5.68694042522E+02
# PBE0-ADMM-DEFAULT - PBE w/ Harris basis
N2_t14.inp 31 1e-05 -5.69209232515E+02
#EOF

5
tests/TEST_DIRS
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@ -3,6 +3,9 @@
# Directories have been reordered according the execution time needed for a gfortran pdbg run using 2 MPI tasks
# in case a new directory is added just add it at the top of the list..
# the order will be regularly checked and modified...
QS/regtest-dcdft-force libxc
QS/regtest-dcdft-stress libxc
QS/regtest-ec-stress libxc
QS/regtest-ri-rpa-grad libint
QS/regtest-sos-mp2-grad libint
QS/regtest-ri-rpa libint
@ -11,7 +14,7 @@ QS/regtest-mp2-grad-solvers libint
QS/regtest-rpa-cubic-scaling libint
QS/regtest-rpa-cubic-scaling-2 libint
QS/regtest-double-hybrid-stress-numer-laplace libxc
QS/regtest-ec-force-meta libxc
QS/regtest-ec-meta libxc
QS/regtest-double-hybrid-grad-laplace libxc
QS/regtest-double-hybrid-stress-numer-meta libxc
QS/regtest-double-hybrid-grad-numer-meta libxc