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Prepare for External method response forces (#3891)
This commit is contained in:
Juerg Hutter
GitHub
parent
e123cd09bd
commit
269bd3eb43
5 changed files with 241 additions and 61 deletions
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@ -112,10 +112,13 @@ MODULE ec_env_types
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TYPE(dbcsr_p_type), DIMENSION(:), POINTER :: matrix_hz => Null(), matrix_wz => Null(), &
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matrix_z => Null(), z_admm => Null()
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! Harris (rhoout), and response density (rhoz) on grid
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TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rhoout_r => Null(), rhoz_r => Null()
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TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: rhoout_r => Null(), &
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rhoz_r => Null()
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! potentials from input density
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TYPE(pw_r3d_rs_type) :: vh_rspace = pw_r3d_rs_type()
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TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: vxc_rspace => Null(), vtau_rspace => Null(), vadmm_rspace => Null()
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TYPE(pw_r3d_rs_type) :: vh_rspace = pw_r3d_rs_type()
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TYPE(pw_r3d_rs_type), DIMENSION(:), POINTER :: vxc_rspace => Null(), &
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vtau_rspace => Null(), &
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vadmm_rspace => Null()
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! efield
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TYPE(efield_berry_type), POINTER :: efield => NULL()
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! LS matrices and types
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@ -123,8 +126,15 @@ MODULE ec_env_types
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! Environment for Hartree-Fock exchange
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TYPE(hfx_type), DIMENSION(:, :), POINTER :: x_data => Null()
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! ADMM XC environments
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TYPE(section_vals_type), POINTER :: xc_section_primary => Null(), &
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xc_section_aux => Null()
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TYPE(section_vals_type), POINTER :: xc_section_primary => Null(), &
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xc_section_aux => Null()
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! External
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CHARACTER(len=40) :: exresp_fn = ""
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CHARACTER(len=40) :: exresult_fn = ""
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LOGICAL :: do_error = .FALSE.
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REAL(KIND=dp), DIMENSION(3, 3) :: rpv = 0.0_dp, rpverror = 0.0_dp
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REAL(KIND=dp), DIMENSION(:, :), POINTER :: rf => NULL(), &
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rferror => NULL()
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END TYPE energy_correction_type
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CONTAINS
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@ -215,6 +225,13 @@ CONTAINS
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CALL cp_fm_release(ec_env%mo_occ)
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CALL cp_fm_release(ec_env%cpmos)
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IF (ASSOCIATED(ec_env%rf)) THEN
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DEALLOCATE (ec_env%rf)
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END IF
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IF (ASSOCIATED(ec_env%rferror)) THEN
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DEALLOCATE (ec_env%rferror)
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END IF
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DEALLOCATE (ec_env)
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END IF
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@ -202,6 +202,13 @@ CONTAINS
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l_val=ec_env%debug_external)
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! ADMM
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CALL section_vals_val_get(ec_section, "ADMM", l_val=ec_env%do_ec_admm)
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! EXTERNAL
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CALL section_vals_val_get(ec_section, "EXTERNAL_RESPONSE_FILENAME", &
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c_val=ec_env%exresp_fn)
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CALL section_vals_val_get(ec_section, "EXTERNAL_RESULT_FILENAME", &
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c_val=ec_env%exresult_fn)
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CALL section_vals_val_get(ec_section, "ERROR_ESTIMATION", &
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l_val=ec_env%do_error)
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ec_env%do_skip = .FALSE.
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@ -154,10 +154,9 @@ CONTAINS
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ec_env%cpmos => cpmos
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ELSE
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! get external information
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!deb CALL ec_ext_interface(qs_env, ec_env%ex, mo_ref, cpmos, calculate_forces, unit_nr)
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CALL ec_ext_interface(qs_env, ec_env, mo_ref, cpmos, calculate_forces, unit_nr)
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ec_env%mo_occ => mo_ref
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ec_env%cpmos => cpmos
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CPABORT("EC EXT NYA")
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END IF
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IF (calculate_forces) THEN
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@ -184,6 +183,57 @@ CONTAINS
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! **************************************************************************************************
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! **************************************************************************************************
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!> \brief ...
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!> \param qs_env ...
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!> \param ec_env ...
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!> \param mo_ref ...
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!> \param cpmos ...
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!> \param calculate_forces ...
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!> \param unit_nr ...
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! **************************************************************************************************
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SUBROUTINE ec_ext_interface(qs_env, ec_env, mo_ref, cpmos, calculate_forces, unit_nr)
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TYPE(qs_environment_type), POINTER :: qs_env
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TYPE(energy_correction_type), POINTER :: ec_env
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TYPE(cp_fm_type), DIMENSION(:), POINTER :: mo_ref, cpmos
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LOGICAL, INTENT(IN) :: calculate_forces
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INTEGER, INTENT(IN) :: unit_nr
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CHARACTER(LEN=*), PARAMETER :: routineN = 'ec_ext_interface'
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INTEGER :: handle, ispin, nao, nocc(2), nspins
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TYPE(dft_control_type), POINTER :: dft_control
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TYPE(mo_set_type), DIMENSION(:), POINTER :: mos
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TYPE(mp_para_env_type), POINTER :: para_env
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CALL timeset(routineN, handle)
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MARK_USED(qs_env)
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MARK_USED(ec_env)
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MARK_USED(mo_ref)
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MARK_USED(cpmos)
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MARK_USED(calculate_forces)
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MARK_USED(unit_nr)
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CALL get_qs_env(qs_env=qs_env, dft_control=dft_control, para_env=para_env)
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nspins = dft_control%nspins
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CALL get_qs_env(qs_env, mos=mos)
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nocc = 0
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DO ispin = 1, nspins
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CALL get_mo_set(mo_set=mos(ispin), nao=nao, homo=nocc(ispin))
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END DO
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IF (unit_nr > 0) THEN
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WRITE (unit_nr, '(T2,A)') "Read EXTERNAL Response from file: "//TRIM(ec_env%exresp_fn)
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END IF
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CALL timestop(handle)
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END SUBROUTINE ec_ext_interface
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! **************************************************************************************************
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! **************************************************************************************************
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!> \brief ...
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!> \param qs_env ...
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@ -42,6 +42,8 @@ MODULE energy_corrections
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cp_dbcsr_sm_fm_multiply,&
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dbcsr_allocate_matrix_set,&
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dbcsr_deallocate_matrix_set
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USE cp_files, ONLY: close_file,&
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open_file
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USE cp_fm_basic_linalg, ONLY: cp_fm_column_scale,&
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cp_fm_triangular_invert
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USE cp_fm_cholesky, ONLY: cp_fm_cholesky_decompose
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@ -97,10 +99,12 @@ MODULE energy_corrections
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vdw_pairpot_dftd3bj, xc_vdw_fun_pairpot
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USE input_section_types, ONLY: section_get_ival,&
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section_get_lval,&
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section_vals_duplicate,&
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section_vals_get,&
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section_vals_get_subs_vals,&
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section_vals_type,&
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section_vals_val_get
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section_vals_val_get,&
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section_vals_val_set
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USE kinds, ONLY: default_path_length,&
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default_string_length,&
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dp
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@ -180,11 +184,13 @@ MODULE energy_corrections
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USE task_list_methods, ONLY: generate_qs_task_list
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USE task_list_types, ONLY: allocate_task_list,&
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deallocate_task_list
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USE trexio_utils, ONLY: write_trexio
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USE virial_methods, ONLY: one_third_sum_diag,&
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write_stress_tensor,&
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write_stress_tensor_components
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USE virial_types, ONLY: symmetrize_virial,&
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virial_type
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virial_type,&
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zero_virial
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USE voronoi_interface, ONLY: entry_voronoi_or_bqb
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#include "./base/base_uses.f90"
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@ -225,6 +231,7 @@ CONTAINS
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TYPE(energy_correction_type), POINTER :: ec_env
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TYPE(qs_energy_type), POINTER :: energy
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TYPE(qs_force_type), DIMENSION(:), POINTER :: ks_force
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TYPE(virial_type), POINTER :: virial
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CALL timeset(routineN, handle)
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@ -271,8 +278,9 @@ CONTAINS
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WRITE (unit_nr, '(T2,A,A,A,A,A)') "!", REPEAT("-", 25), &
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" Energy Correction Forces ", REPEAT("-", 26), "!"
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END IF
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CALL get_qs_env(qs_env, force=ks_force)
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CALL get_qs_env(qs_env, force=ks_force, virial=virial)
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CALL zero_qs_force(ks_force)
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CALL zero_virial(virial, reset=.FALSE.)
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ELSE
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IF (unit_nr > 0) THEN
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WRITE (unit_nr, '(T2,A,A,A,A,A)') "!", REPEAT("-", 29), &
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@ -405,6 +413,11 @@ CONTAINS
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ec_env%matrix_s, &
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ec_env%matrix_w)
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CALL ec_build_ks_matrix_force(qs_env, ec_env)
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IF (ec_env%debug_external) THEN
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CALL write_response_interface(qs_env, ec_env)
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CALL init_response_deriv(qs_env, ec_env)
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END IF
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CASE (ec_functional_dc)
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! Prepare Density-corrected DFT (DC-DFT) calculation
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@ -416,10 +429,15 @@ CONTAINS
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ec_env%matrix_s, &
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ec_env%matrix_w)
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CALL ec_dc_build_ks_matrix_force(qs_env, ec_env)
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IF (ec_env%debug_external) THEN
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CALL write_response_interface(qs_env, ec_env)
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CALL init_response_deriv(qs_env, ec_env)
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END IF
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CASE (ec_functional_ext)
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CALL ec_ext_energy(qs_env, ec_env, calculate_forces=.TRUE.)
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CALL init_response_deriv(qs_env, ec_env)
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CASE DEFAULT
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CPABORT("unknown energy correction")
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@ -455,6 +473,8 @@ CONTAINS
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p_env=ec_env%p_env, &
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debug=debug_f)
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CALL output_response_deriv(qs_env, ec_env, unit_nr)
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CALL ec_properties(qs_env, ec_env)
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! Deallocate Harris density and response density on grid
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@ -486,6 +506,118 @@ CONTAINS
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END SUBROUTINE energy_correction_low
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! **************************************************************************************************
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!> \brief Output response information to TREXIO file (for testing external method read in)
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!> \param qs_env ...
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!> \param ec_env ...
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!> \author JHU
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! **************************************************************************************************
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SUBROUTINE write_response_interface(qs_env, ec_env)
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TYPE(qs_environment_type), POINTER :: qs_env
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TYPE(energy_correction_type), POINTER :: ec_env
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TYPE(section_vals_type), POINTER :: section, trexio_section
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section => section_vals_get_subs_vals(qs_env%input, "DFT%PRINT%TREXIO")
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NULLIFY (trexio_section)
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CALL section_vals_duplicate(section, trexio_section)
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CALL section_vals_val_set(trexio_section, "FILENAME", c_val=ec_env%exresp_fn)
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CALL section_vals_val_set(trexio_section, "CARTESIAN", l_val=.FALSE.)
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CALL write_trexio(qs_env, trexio_section)
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END SUBROUTINE write_response_interface
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! **************************************************************************************************
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!> \brief Initialize arrays for response derivatives
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!> \param qs_env ...
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!> \param ec_env ...
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!> \author JHU
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! **************************************************************************************************
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SUBROUTINE init_response_deriv(qs_env, ec_env)
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TYPE(qs_environment_type), POINTER :: qs_env
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TYPE(energy_correction_type), POINTER :: ec_env
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INTEGER :: natom
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TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
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TYPE(qs_force_type), DIMENSION(:), POINTER :: force
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TYPE(virial_type), POINTER :: virial
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CALL get_qs_env(qs_env, natom=natom)
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ALLOCATE (ec_env%rf(3, natom), ec_env%rferror(3, natom))
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ec_env%rf = 0.0_dp
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ec_env%rferror = 0.0_dp
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ec_env%rpv = 0.0_dp
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ec_env%rpverror = 0.0_dp
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CALL get_qs_env(qs_env, force=force, virial=virial)
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CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
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CALL total_qs_force(ec_env%rf, force, atomic_kind_set)
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IF (virial%pv_availability .AND. (.NOT. virial%pv_numer)) THEN
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ec_env%rpv = virial%pv_virial
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END IF
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END SUBROUTINE init_response_deriv
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! **************************************************************************************************
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!> \brief Write the reponse forces to file
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!> \param qs_env ...
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!> \param ec_env ...
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!> \param unit_nr ...
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!> \author JHU
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! **************************************************************************************************
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SUBROUTINE output_response_deriv(qs_env, ec_env, unit_nr)
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TYPE(qs_environment_type), POINTER :: qs_env
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TYPE(energy_correction_type), POINTER :: ec_env
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INTEGER, INTENT(IN) :: unit_nr
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INTEGER :: funit, ia, natom
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REAL(KIND=dp), ALLOCATABLE, DIMENSION(:, :) :: ftot
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TYPE(atomic_kind_type), DIMENSION(:), POINTER :: atomic_kind_set
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TYPE(cell_type), POINTER :: cell
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TYPE(particle_type), DIMENSION(:), POINTER :: particle_set
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TYPE(qs_force_type), DIMENSION(:), POINTER :: force
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TYPE(virial_type), POINTER :: virial
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IF (ASSOCIATED(ec_env%rf)) THEN
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CALL get_qs_env(qs_env, natom=natom)
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ALLOCATE (ftot(3, natom))
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ftot = 0.0_dp
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CALL get_qs_env(qs_env, force=force, virial=virial)
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CALL get_qs_env(qs_env, atomic_kind_set=atomic_kind_set)
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CALL total_qs_force(ftot, force, atomic_kind_set)
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ec_env%rf(1:3, 1:natom) = ftot(1:3, 1:natom) - ec_env%rf(1:3, 1:natom)
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DEALLOCATE (ftot)
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IF (virial%pv_availability .AND. (.NOT. virial%pv_numer)) THEN
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ec_env%rpv = virial%pv_virial - ec_env%rpv
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END IF
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CALL get_qs_env(qs_env, particle_set=particle_set, cell=cell)
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IF (unit_nr > 0) THEN
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WRITE (unit_nr, '(T2,A)') "Write EXTERNAL Response Derivative: "//TRIM(ec_env%exresult_fn)
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CALL open_file(ec_env%exresult_fn, file_status="REPLACE", file_form="FORMATTED", &
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file_action="WRITE", unit_number=funit)
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WRITE (funit, *) " COORDINATES // RESPONSE FORCES // ERRORS "
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DO ia = 1, natom
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WRITE (funit, "(3(3F15.8,5x))") particle_set(ia)%r(1:3), &
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ec_env%rf(1:3, ia), ec_env%rferror(1:3, ia)
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END DO
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WRITE (funit, *)
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WRITE (funit, *) " CELL // RESPONSE PRESSURE // ERRORS "
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DO ia = 1, 3
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WRITE (funit, "(3F15.8,5x,3G15.8,5x,3G15.8)") cell%hmat(ia, 1:3), &
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ec_env%rpv(ia, 1:3), ec_env%rpverror(ia, 1:3)
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END DO
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CALL close_file(funit)
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END IF
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END IF
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END SUBROUTINE output_response_deriv
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! **************************************************************************************************
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!> \brief Calculates the traces of the core matrices and the density matrix.
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!> \param qs_env ...
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@ -2438,57 +2570,6 @@ CONTAINS
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CPASSERT(.FALSE.)
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END SELECT
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! OUtput density available now
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! HFX contribution to Harris functional and energy
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! Can't calculate this earlier, cause ec_env%matrix_p doesnt exist yet
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!------------------------------------------------------------------------------
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! ! Exact exchange contribution (hybrid functionals)
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! ec_section => section_vals_get_subs_vals(qs_env%input, "DFT%ENERGY_CORRECTION")
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! ec_hfx_sections => section_vals_get_subs_vals(ec_section, "XC%HF")
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! CALL section_vals_get(ec_hfx_sections, explicit=do_ec_hfx)
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!
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! IF (do_ec_hfx) THEN
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!
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! ! Check what works
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! IF (dft_control%do_admm) THEN
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! CALL cp_warn(__LOCATION__, "Energy correction with hybrid functional does not use ADMM.")
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! END IF
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!
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! adiabatic_rescaling_section => section_vals_get_subs_vals(ec_section, "XC%ADIABATIC_RESCALING")
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! CALL section_vals_get(adiabatic_rescaling_section, explicit=do_adiabatic_rescaling)
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! IF (do_adiabatic_rescaling) THEN
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! CALL cp_abort(__LOCATION__, "Adiabatic rescaling NYI for energy correction")
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! END IF
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! CALL section_vals_val_get(ec_hfx_sections, "TREAT_LSD_IN_CORE", l_val=hfx_treat_lsd_in_core)
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! IF (hfx_treat_lsd_in_core) THEN
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! CALL cp_abort(__LOCATION__, "HFX_TREAT_LSD_IN_CORE NYI for energy correction")
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! END IF
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!
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! ! Exchange matrix
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! IF (ASSOCIATED(ec_env%matrix_x)) CALL dbcsr_deallocate_matrix_set(ec_env%matrix_x)
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! CALL dbcsr_allocate_matrix_set(ec_env%matrix_x, nspins)
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! DO ispin = 1, nspins
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! headline = "EXCHANGE MATRIX"
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! ALLOCATE (ec_env%matrix_x(ispin)%matrix)
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! CALL dbcsr_create(ec_env%matrix_x(ispin)%matrix, name=TRIM(headline), &
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! template=ec_env%matrix_s(1, 1)%matrix, matrix_type=dbcsr_type_symmetric)
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! CALL cp_dbcsr_alloc_block_from_nbl(ec_env%matrix_x(ispin)%matrix, ec_env%sab_orb)
|
||||
! CALL dbcsr_set(ec_env%matrix_x(ispin)%matrix, 0.0_dp)
|
||||
! END DO
|
||||
!
|
||||
! ! Get exact exchange energy (fraction) and its contribution to the EC hamiltonian
|
||||
! should_update=.TRUE.
|
||||
! ks_mat => ec_env%matrix_ks(:,1)
|
||||
! CALL ec_hfx_contributions(qs_env, ks_mat, matrix_p, &
|
||||
! ec_hfx_sections, ec_env%x_data, use_virial, &
|
||||
! should_update, calculate_forces, matrix_x = ec_env%matrix_x, ex = ec_env%ex)
|
||||
!
|
||||
! END IF
|
||||
|
||||
!------------------------------------------------------------------------------
|
||||
|
||||
IF (ec_env%mao) THEN
|
||||
CALL mao_release_matrices(ec_env, ksmat, smat, pmat, wmat)
|
||||
END IF
|
||||
|
|
|
|||
|
|
@ -361,6 +361,31 @@ CONTAINS
|
|||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="EXTERNAL_RESPONSE_FILENAME", &
|
||||
description="Name of the file that contains response information.", &
|
||||
usage="EXTERNAL_RESPONSE_FILENAME <FILENAME>", &
|
||||
default_c_val="TREXIO")
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="EXTERNAL_RESULT_FILENAME", &
|
||||
description="Name of the file that contains results from external response calculation.", &
|
||||
usage="EXTERNAL_RESULT_FILENAME <FILENAME>", &
|
||||
default_c_val="CP2K_EXRESP.result")
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create( &
|
||||
keyword, __LOCATION__, &
|
||||
name="ERROR_ESTIMATION", &
|
||||
description="Perform an error estimation for the response forces/stress. "// &
|
||||
"Requires error estimates for the RHS of the response equation from input. ", &
|
||||
usage="ERROR_ESTIMATION", &
|
||||
default_l_val=.FALSE., &
|
||||
lone_keyword_l_val=.TRUE.)
|
||||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
END SUBROUTINE create_ec_section
|
||||
|
||||
! **************************************************************************************************
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue