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RTBSE : Padé FT Refinement
This commit is contained in:
Stepan Marek
GitHub
parent
16752b9f95
commit
422ac0d5e8
13 changed files with 1441 additions and 6 deletions
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@ -50,6 +50,12 @@ MODULE rt_bse_io
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USE physcon, ONLY: femtoseconds, &
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evolt
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USE mathconstants, ONLY: twopi
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#if defined (__GREENX)
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USE gx_ac, ONLY: create_thiele_pade, &
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evaluate_thiele_pade_at, &
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free_params, &
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params
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#endif
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#include "../base/base_uses.f90"
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@ -578,6 +584,11 @@ CONTAINS
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! - first dimension is 6 - 1 - real part along x, 2 - imag part along x, 3 - real part along y, ...
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REAL(kind=dp), DIMENSION(:, :), ALLOCATABLE :: ft_full_series
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INTEGER :: i, n, ft_unit
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#if defined (__GREENX)
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COMPLEX(kind=dp), DIMENSION(:), ALLOCATABLE :: omega_complex, &
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moments_ft_complex
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COMPLEX(kind=dp), DIMENSION(:, :), ALLOCATABLE :: moments_eval_complex
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#endif
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logger => cp_get_default_logger()
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@ -621,10 +632,124 @@ CONTAINS
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CALL cp_print_key_finished_output(ft_unit, logger, rtbse_env%ft_section)
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DEALLOCATE (ft_real_series)
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DEALLOCATE (ft_imag_series)
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#if defined (__GREENX)
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IF (rtbse_env%pade_requested) THEN
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! Report Padé refinement
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IF (rtbse_env%unit_nr > 0) WRITE (rtbse_env%unit_nr, '(A10,A27,E23.8E3,E20.8E3)') &
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" PADE_FT| ", "Evaluation grid bounds [eV]", rtbse_env%pade_e_min, rtbse_env%pade_e_max
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ALLOCATE (omega_complex(n))
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ALLOCATE (moments_ft_complex(n))
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ALLOCATE (moments_eval_complex(3, rtbse_env%pade_npoints))
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omega_complex(:) = CMPLX(omega_series(:), 0.0, kind=dp)
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DO i = 1, 3
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moments_ft_complex(:) = CMPLX(ft_full_series(2*i - 1, :), &
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ft_full_series(2*i, :), &
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kind=dp)
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! Copy the fitting parameters
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! TODO : Optional direct setting of parameters?
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CALL refine_ft(rtbse_env%pade_fit_e_min, rtbse_env%pade_fit_e_max, &
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omega_complex, moments_ft_complex, rtbse_env%pade_x_eval, moments_eval_complex(i, :))
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END DO
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! Write into alternative file
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ft_unit = cp_print_key_unit_nr(logger, rtbse_env%ft_section, extension="_PADE.dat", &
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file_form="FORMATTED", file_position="REWIND")
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IF (ft_unit > 0) THEN
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DO i = 1, rtbse_env%pade_npoints
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WRITE (ft_unit, '(E20.8E3,E20.8E3,E20.8E3,E20.8E3,E20.8E3,E20.8E3,E20.8E3)') &
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REAL(rtbse_env%pade_x_eval(i)), REAL(moments_eval_complex(1, i)), AIMAG(moments_eval_complex(1, i)), &
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REAL(moments_eval_complex(2, i)), AIMAG(moments_eval_complex(2, i)), &
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REAL(moments_eval_complex(3, i)), AIMAG(moments_eval_complex(3, i))
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END DO
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END IF
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CALL cp_print_key_finished_output(ft_unit, logger, rtbse_env%ft_section)
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DEALLOCATE (omega_complex)
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DEALLOCATE (moments_ft_complex)
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DEALLOCATE (moments_eval_complex)
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END IF
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#endif
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DEALLOCATE (omega_series)
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DEALLOCATE (ft_full_series)
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! Perform control with gx_ac
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END SUBROUTINE output_moments_ft
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! **************************************************************************************************
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!> \brief Refines the FT grid using Padé approximants
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!> \param x_fit Input x-variables
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!> \param y_fit Input y-variables
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!> \param x_eval Refined x-variables
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!> \param y_eval Refined y-variables
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! **************************************************************************************************
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SUBROUTINE refine_ft(fit_e_min, fit_e_max, x_fit, y_fit, x_eval, y_eval, n_pade_opt)
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REAL(kind=dp) :: fit_e_min, &
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fit_e_max
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COMPLEX(kind=dp), DIMENSION(:) :: x_fit, &
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y_fit, &
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x_eval, &
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y_eval
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INTEGER, OPTIONAL :: n_pade_opt
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#if defined (__GREENX)
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CHARACTER(len=*), PARAMETER :: routineN = "refine_ft"
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INTEGER :: handle, &
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fit_start, &
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fit_end, &
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max_fit, &
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n_fit, &
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n_pade, &
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n_eval, &
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i
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TYPE(params) :: pade_params
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CALL timeset(routineN, handle)
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! Get the sizes from arrays
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max_fit = SIZE(x_fit)
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n_eval = SIZE(x_eval)
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! Search for the fit start and end indices
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fit_start = -1
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fit_end = -1
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! Search for the subset of FT points which is within energy limits given by
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! the input
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! Do not search when automatic request of highest energy is made
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IF (fit_e_max < 0) fit_end = max_fit
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DO i = 1, max_fit
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IF (fit_start == -1 .AND. REAL(x_fit(i)) >= fit_e_min) fit_start = i
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IF (fit_end == -1 .AND. REAL(x_fit(i)) > fit_e_max) fit_end = i - 1
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IF (fit_start > 0 .AND. fit_end > 0) EXIT
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END DO
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IF (fit_start == -1) fit_start = 1
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IF (fit_end == -1) fit_end = max_fit
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n_fit = fit_end - fit_start + 1
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n_pade = n_fit/2
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IF (PRESENT(n_pade_opt)) n_pade = n_pade_opt
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! Warn about a large number of Padé parameters
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IF (n_pade > 1000) THEN
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CPWARN("More then 1000 Padé parameters requested - may reduce with FIT_E_MIN/FIT_E_MAX.")
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END IF
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! TODO : Symmetry mode settable?
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! Here, we assume that ft corresponds to transform of real trace
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pade_params = create_thiele_pade(n_pade, x_fit(fit_start:fit_end), y_fit(fit_start:fit_end), &
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enforce_symmetry="conjugate")
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! Check whetner the splice is needed or not
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y_eval(1:n_eval) = evaluate_thiele_pade_at(pade_params, x_eval)
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CALL free_params(pade_params)
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CALL timestop(handle)
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#else
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! Mark used
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MARK_USED(fit_e_min)
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MARK_USED(fit_e_max)
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MARK_USED(x_fit)
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MARK_USED(y_fit)
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MARK_USED(x_eval)
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MARK_USED(y_eval)
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MARK_USED(n_pade_opt)
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CPABORT("refine_ft called but CP2K compiled without GreenX - GreenX needed.")
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#endif
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END SUBROUTINE refine_ft
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! **************************************************************************************************
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!> \brief Outputs the isotropic polarizability tensor element alpha _ ij = mu_i(omega)/E_j(omega),
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!> where i and j are provided by the configuration. The tensor element is energy dependent and
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!> has real and imaginary parts
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@ -638,8 +763,12 @@ CONTAINS
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ft_imag_series, &
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value_series
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COMPLEX(kind=dp), DIMENSION(:), ALLOCATABLE :: moment_series, &
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field_series
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COMPLEX(kind=dp), DIMENSION(:, :), ALLOCATABLE :: polarizability_series
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field_series, &
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moment_refined, &
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field_refined, &
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omega_complex
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COMPLEX(kind=dp), DIMENSION(:, :), ALLOCATABLE :: polarizability_series, &
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polarizability_refined
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INTEGER :: pol_unit, &
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i, k, n, n_elems
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@ -656,6 +785,19 @@ CONTAINS
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ALLOCATE (field_series(n), source=CMPLX(0.0, 0.0, kind=dp))
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ALLOCATE (polarizability_series(n_elems, n), source=CMPLX(0.0, 0.0, kind=dp))
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! Allocations for Padé refinement
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IF (rtbse_env%pade_requested) THEN
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ALLOCATE (omega_complex(n), source=CMPLX(0.0, 0.0, kind=dp))
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ALLOCATE (field_refined(rtbse_env%pade_npoints), source=CMPLX(0.0, 0.0, kind=dp))
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ALLOCATE (moment_refined(rtbse_env%pade_npoints), source=CMPLX(0.0, 0.0, kind=dp))
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ALLOCATE (polarizability_refined(n_elems, rtbse_env%pade_npoints), source=CMPLX(0.0, 0.0, kind=dp))
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ELSE
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ALLOCATE (omega_complex(0), source=CMPLX(0.0, 0.0, kind=dp))
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ALLOCATE (field_refined(0), source=CMPLX(0.0, 0.0, kind=dp))
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ALLOCATE (moment_refined(0), source=CMPLX(0.0, 0.0, kind=dp))
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ALLOCATE (polarizability_refined(0, 0), source=CMPLX(0.0, 0.0, kind=dp))
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END IF
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DO k = 1, n_elems
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! The moment ft
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! Real part
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@ -687,7 +829,26 @@ CONTAINS
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field_series(:) = CMPLX(ft_real_series(:), ft_imag_series(:) + 1.0e-20, kind=dp)
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END IF
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! Divide to get the polarizability series
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! Real part
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polarizability_series(k, :) = moment_series(:)/field_series(:)
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! Refinement of the grid via Padé approximants, if requested
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IF (rtbse_env%pade_requested) THEN
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omega_complex(:) = CMPLX(omega_series(:), 0.0, kind=dp)
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! No need to refine the field if it is known exactly
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! Also GreenX has trouble fitting constant functions
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IF (rtbse_env%dft_control%rtp_control%apply_delta_pulse) THEN
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field_refined(:) = CMPLX( &
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rtbse_env%dft_control%rtp_control%delta_pulse_direction(rtbse_env%pol_elements(k, 2))* &
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rtbse_env%dft_control%rtp_control%delta_pulse_scale, 0.0, kind=dp)
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ELSE
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CALL refine_ft(rtbse_env%pade_fit_e_min, rtbse_env%pade_fit_e_max, omega_complex, field_series, &
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rtbse_env%pade_x_eval, field_refined)
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END IF
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CALL refine_ft(rtbse_env%pade_fit_e_min, rtbse_env%pade_fit_e_max, omega_complex, moment_series, &
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rtbse_env%pade_x_eval, moment_refined)
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polarizability_refined(k, :) = moment_refined(:)/field_refined(:)
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END IF
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END DO
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! Change units to eV for energy
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@ -736,6 +897,51 @@ CONTAINS
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END DO
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CALL cp_print_key_finished_output(pol_unit, logger, rtbse_env%pol_section)
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END IF
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#if defined(__GREENX)
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! Print out the refined polarizability to a file
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pol_unit = cp_print_key_unit_nr(logger, rtbse_env%pol_section, extension="_PADE.dat", &
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file_form="FORMATTED", file_position="REWIND")
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! Printing for both the stdout and separate file
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IF (pol_unit > 0 .AND. rtbse_env%pade_requested) THEN
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IF (pol_unit == rtbse_env%unit_nr) THEN
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! Print the stdout preline
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WRITE (pol_unit, '(A21)', advance="no") " POLARIZABILITY_PADE|"
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ELSE
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! Print also the energy in atomic units
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WRITE (pol_unit, '(A1,A19)', advance="no") "#", "omega [a.u.]"
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END IF
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! Common - print the energy in eV
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WRITE (pol_unit, '(A20)', advance="no") "Energy [eV]"
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! Print a header for each polarizability element
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DO k = 1, n_elems - 1
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WRITE (pol_unit, '(A16,I2,I2,A16,I2,I2)', advance="no") &
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"Real pol.", rtbse_env%pol_elements(k, 1), rtbse_env%pol_elements(k, 2), &
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"Imag pol.", rtbse_env%pol_elements(k, 1), rtbse_env%pol_elements(k, 2)
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END DO
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WRITE (pol_unit, '(A16,I2,I2,A16,I2,I2)') &
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"Real pol.", rtbse_env%pol_elements(n_elems, 1), rtbse_env%pol_elements(n_elems, 2), &
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"Imag pol.", rtbse_env%pol_elements(n_elems, 1), rtbse_env%pol_elements(n_elems, 2)
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DO i = 1, SIZE(rtbse_env%pade_x_eval)
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IF (pol_unit == rtbse_env%unit_nr) THEN
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! Print the stdout preline
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WRITE (pol_unit, '(A21)', advance="no") " POLARIZABILITY_PADE|"
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ELSE
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! omega in a.u.
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WRITE (pol_unit, '(E20.8E3)', advance="no") REAL(rtbse_env%pade_x_eval(i), kind=dp)
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END IF
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! Common values
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WRITE (pol_unit, '(E20.8E3)', advance="no") REAL(rtbse_env%pade_x_eval(i), kind=dp)*evolt
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DO k = 1, n_elems - 1
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WRITE (pol_unit, '(E20.8E3,E20.8E3)', advance="no") &
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REAL(polarizability_refined(k, i)), AIMAG(polarizability_refined(k, i))
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END DO
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! Print the final value and advance
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WRITE (pol_unit, '(E20.8E3,E20.8E3)') &
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REAL(polarizability_refined(n_elems, i)), AIMAG(polarizability_refined(n_elems, i))
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END DO
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CALL cp_print_key_finished_output(pol_unit, logger, rtbse_env%pol_section)
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END IF
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#endif
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DEALLOCATE (value_series)
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DEALLOCATE (ft_real_series)
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@ -746,6 +952,11 @@ CONTAINS
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DEALLOCATE (omega_series)
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DEALLOCATE (polarizability_series)
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DEALLOCATE (omega_complex)
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DEALLOCATE (field_refined)
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DEALLOCATE (moment_refined)
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DEALLOCATE (polarizability_refined)
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END SUBROUTINE output_polarizability
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! **************************************************************************************************
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!> \brief Naively calculates the Fourier transform - it is not the bottleneck of this calculation
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@ -802,6 +1013,7 @@ CONTAINS
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IF (PRESENT(damping_opt)) THEN
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! Damping is given a time in which the moments reduce by factor of 1/e
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IF (damping_opt > 0.0_dp) damping = 1.0_dp/damping_opt
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! Special case - zero damping
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IF (damping_opt == 0.0_dp) damping = 0.0_dp
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END IF
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@ -830,7 +1042,6 @@ CONTAINS
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EXP(-damping*delta_t*(j - 1))*(value_series(j_wrap) - value_subtract)
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END DO
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END DO
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delta_omega = twopi/(time_series(N) - time_series(1))
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result_series(:) = delta_t*result_series(:)
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iresult_series(:) = delta_t*iresult_series(:)
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@ -198,7 +198,7 @@ MODULE rt_bse_types
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ft_damping = 0.0_dp, &
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ft_start = 0.0_dp
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! Which element of polarizability to print out
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INTEGER, DIMENSION(:, :), POINTER :: pol_elements => NULL()
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INTEGER, DIMENSION(:, :), POINTER :: pol_elements => NULL()
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TYPE(dft_control_type), POINTER :: dft_control => NULL()
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! DEBUG : Trying keeping the reference to previous environments inside this one
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TYPE(qs_environment_type), POINTER :: qs_env => NULL()
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@ -264,6 +264,15 @@ MODULE rt_bse_types
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INTEGER :: mat_exp_method = 4
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INTEGER :: unit_nr = -1
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REAL(kind=dp), DIMENSION(:, :, :), POINTER :: int_3c_array => NULL()
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! Parameters for Padé refinement
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REAL(kind=dp) :: pade_e_min = 0.0_dp, &
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pade_e_max = 100.0_dp, &
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pade_e_step = 0.05_dp, &
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pade_fit_e_min = 0.0_dp, &
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pade_fit_e_max = -1.0_dp
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INTEGER :: pade_npoints = 0
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LOGICAL :: pade_requested = .FALSE.
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COMPLEX(kind=dp), DIMENSION(:), POINTER :: pade_x_eval => NULL()
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END TYPE rtbse_env_type
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@ -288,6 +297,7 @@ CONTAINS
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TYPE(section_vals_type), POINTER :: input, bs_sec, md_sec
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INTEGER, DIMENSION(:), POINTER :: pol_tmp
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LOGICAL :: pol_elements_explicit, &
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pade_fit_lim_explicit, &
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pol_vector_known
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REAL(kind=dp), DIMENSION(3) :: pol_vector
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@ -435,6 +445,39 @@ CONTAINS
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! DEBUG : References to previous environments
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rtbse_env%qs_env => qs_env
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rtbse_env%bs_env => bs_env
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! Padé refinement
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CALL section_vals_get(section_vals_get_subs_vals(input, "DFT%REAL_TIME_PROPAGATION%RTBSE%PADE_FT"), &
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explicit=rtbse_env%pade_requested)
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CALL section_vals_val_get(input, "DFT%REAL_TIME_PROPAGATION%RTBSE%PADE_FT%E_MIN", &
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r_val=rtbse_env%pade_e_min)
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CALL section_vals_val_get(input, "DFT%REAL_TIME_PROPAGATION%RTBSE%PADE_FT%E_MAX", &
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r_val=rtbse_env%pade_e_max)
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CALL section_vals_val_get(input, "DFT%REAL_TIME_PROPAGATION%RTBSE%PADE_FT%E_STEP", &
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r_val=rtbse_env%pade_e_step)
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CALL section_vals_val_get(input, "DFT%REAL_TIME_PROPAGATION%RTBSE%PADE_FT%FIT_E_MIN", &
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r_val=rtbse_env%pade_fit_e_min, explicit=pade_fit_lim_explicit)
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! By default, use the pade_e_min keyword to set the fit limit as well
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IF (.NOT. pade_fit_lim_explicit) THEN
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rtbse_env%pade_fit_e_min = rtbse_env%pade_e_min
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END IF
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CALL section_vals_val_get(input, "DFT%REAL_TIME_PROPAGATION%RTBSE%PADE_FT%FIT_E_MAX", &
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r_val=rtbse_env%pade_fit_e_max, explicit=pade_fit_lim_explicit)
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IF (.NOT. pade_fit_lim_explicit) THEN
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rtbse_env%pade_fit_e_max = rtbse_env%pade_e_max
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END IF
|
||||
rtbse_env%pade_npoints = INT((rtbse_env%pade_e_max - rtbse_env%pade_e_min)/rtbse_env%pade_e_step)
|
||||
! Evaluate the evaluation grid
|
||||
IF (rtbse_env%pade_requested) THEN
|
||||
#if defined(__GREENX)
|
||||
NULLIFY (rtbse_env%pade_x_eval)
|
||||
ALLOCATE (rtbse_env%pade_x_eval(rtbse_env%pade_npoints))
|
||||
DO i = 1, rtbse_env%pade_npoints
|
||||
rtbse_env%pade_x_eval(i) = CMPLX(rtbse_env%pade_e_step*REAL(i - 1, kind=dp), 0.0, kind=dp)
|
||||
END DO
|
||||
#else
|
||||
CPABORT("Padé refinement of FT requires linking GreenX - recompile CP2K with GreenX.")
|
||||
#endif
|
||||
END IF
|
||||
|
||||
! Allocate moments matrices
|
||||
NULLIFY (rtbse_env%moments)
|
||||
|
|
@ -625,6 +668,9 @@ CONTAINS
|
|||
DEALLOCATE (rtbse_env%time_trace%series)
|
||||
|
||||
DEALLOCATE (rtbse_env%pol_elements)
|
||||
#if defined(__GREENX)
|
||||
IF (rtbse_env%pade_requested) DEALLOCATE (rtbse_env%pade_x_eval)
|
||||
#endif
|
||||
|
||||
! Deallocate the neighbour list that is not deallocated in gw anymore
|
||||
IF (ASSOCIATED(rtbse_env%bs_env%nl_3c%ij_list)) CALL neighbor_list_3c_destroy(rtbse_env%bs_env%nl_3c)
|
||||
|
|
|
|||
|
|
@ -88,7 +88,8 @@ MODULE input_cp2k_dft
|
|||
lchar_t,&
|
||||
real_t
|
||||
USE kinds, ONLY: dp
|
||||
USE physcon, ONLY: femtoseconds
|
||||
USE physcon, ONLY: evolt,&
|
||||
femtoseconds
|
||||
USE pw_spline_utils, ONLY: no_precond,&
|
||||
precond_spl3_1,&
|
||||
precond_spl3_2,&
|
||||
|
|
@ -1852,8 +1853,10 @@ CONTAINS
|
|||
TYPE(section_type), POINTER :: section
|
||||
|
||||
TYPE(keyword_type), POINTER :: keyword
|
||||
TYPE(section_type), POINTER :: subsection
|
||||
|
||||
NULLIFY (keyword)
|
||||
NULLIFY (subsection)
|
||||
CPASSERT(.NOT. ASSOCIATED(section))
|
||||
|
||||
CALL section_create(section, __LOCATION__, name="RTBSE", &
|
||||
|
|
@ -1900,7 +1903,8 @@ CONTAINS
|
|||
"(Fourier transform is used for calculation of MOMENTS_FT and POLARIZABILITY). "// &
|
||||
"For negative values (the default), calculates the damping at the run time so that the last point "// &
|
||||
"in the time trace is reduced by factor e^(-4). When set manually, determines the time in which "// &
|
||||
"the moments trace is reduced by factor of e^(-1).", &
|
||||
"the moments trace is reduced by factor of e^(-1), except when set to zero, in which case "// &
|
||||
"the damping is not applied.", &
|
||||
type_of_var=real_t, &
|
||||
unit_str="fs", &
|
||||
default_r_val=-1.0_dp/femtoseconds)
|
||||
|
|
@ -1917,6 +1921,62 @@ CONTAINS
|
|||
CALL section_add_keyword(section, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
! Padé FT refinement
|
||||
! TODO : Link MOMENTS_FT in documentation.
|
||||
CALL section_create(subsection, __LOCATION__, name="PADE_FT", &
|
||||
description="Options for the Padé approximant refinement of the Fourier transform. Uses GreenX "// &
|
||||
"library to perform the analytic continuation and interpolation of the Fourier transform of "// &
|
||||
"dipole moments. The resulting moments are printed into the MOMENTS_FT file.", &
|
||||
repeats=.FALSE.)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="E_MIN", &
|
||||
description="Minimal energy of the interpolated values.", &
|
||||
unit_str="eV", &
|
||||
type_of_var=real_t, &
|
||||
default_r_val=0.0_dp)
|
||||
CALL section_add_keyword(subsection, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="E_MAX", &
|
||||
description="Maximal energy of the interpolated values.", &
|
||||
unit_str="eV", &
|
||||
type_of_var=real_t, &
|
||||
default_r_val=100.0_dp/evolt)
|
||||
CALL section_add_keyword(subsection, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="E_STEP", &
|
||||
description="Energy resolution of the interpolated values.", &
|
||||
unit_str="eV", &
|
||||
type_of_var=real_t, &
|
||||
default_r_val=0.02_dp/evolt)
|
||||
CALL section_add_keyword(subsection, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="FIT_E_MIN", &
|
||||
description="Minimum energy to be used in the fitting of Padé approximants. "// &
|
||||
"Can be used to restrict the number of Padé parameters. "// &
|
||||
"When not present, takes the value of E_MIN.", &
|
||||
unit_str="eV", &
|
||||
type_of_var=real_t, &
|
||||
default_r_val=0.0_dp)
|
||||
CALL section_add_keyword(subsection, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL keyword_create(keyword, __LOCATION__, name="FIT_E_MAX", &
|
||||
description="Maximum energy to be used in the fitting of Padé approximants. "// &
|
||||
"Can be used to restrict the number of Padé parameters. Negative energy is interpreted "// &
|
||||
"as maximum available energy from the original Fourier transform. "// &
|
||||
"When not present, takes the value of E_MAX.", &
|
||||
unit_str="eV", &
|
||||
type_of_var=real_t, &
|
||||
default_r_val=-1.0_dp/evolt)
|
||||
CALL section_add_keyword(subsection, keyword)
|
||||
CALL keyword_release(keyword)
|
||||
|
||||
CALL section_add_subsection(section, subsection)
|
||||
CALL section_release(subsection)
|
||||
|
||||
END SUBROUTINE create_rtbse_section
|
||||
|
||||
! **************************************************************************************************
|
||||
|
|
|
|||
502
tests/QS/regtest-rtbse-gxac/H2_PADE_FT-MOMENTS-1_SPIN_A_IM.dat
Normal file
502
tests/QS/regtest-rtbse-gxac/H2_PADE_FT-MOMENTS-1_SPIN_A_IM.dat
Normal file
|
|
@ -0,0 +1,502 @@
|
|||
0.00000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.20000000E-001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.40000000E-001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.60000000E-001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.80000000E-001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.10000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.12000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.14000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.16000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.18000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.20000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.22000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.24000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.26000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.28000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.30000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.32000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.34000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.36000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.38000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.40000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.42000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.44000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.46000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.48000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.50000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.52000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.54000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.56000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.58000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.60000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.62000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.64000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.66000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.68000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.70000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.72000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.74000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.76000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.78000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.80000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.82000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.84000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.86000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.88000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.90000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.92000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.94000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.96000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.98000000E+000 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.10000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.10200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.10400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.10600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.10800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.11000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.11200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.11400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.11600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.11800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.12000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.12200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.12400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.12600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.12800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.13000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.13200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.13400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.13600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.13800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.14000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.14200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.14400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.14600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.14800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.15000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.15200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.15400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.15600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.15800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.16000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.16200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.16400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.16600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.16800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.17000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.17200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.17400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.17600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.17800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.18000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.18200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.18400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.18600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.18800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.19000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.19200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.19400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.19600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.19800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.20000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.20200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.20400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.20600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.20800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.21000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.21200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.21400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.21600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.21800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.22000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.22200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.22400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.22600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.22800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.23000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.23200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.23400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.23600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.23800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.24000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.24200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.24400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.24600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.24800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.25000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.25200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.25400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.25600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.25800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.26000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.26200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.26400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.26600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.26800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.27000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.27200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.27400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.27600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.27800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.28000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.28200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.28400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.28600000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.28800000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.29000000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.29200000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
0.29400000E+001 -0.00000000E+000 -0.00000000E+000 -0.00000000E+000
|
||||
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|
||||
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|
||||
502
tests/QS/regtest-rtbse-gxac/H2_PADE_FT-MOMENTS-1_SPIN_A_RE.dat
Normal file
502
tests/QS/regtest-rtbse-gxac/H2_PADE_FT-MOMENTS-1_SPIN_A_RE.dat
Normal file
|
|
@ -0,0 +1,502 @@
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||||
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||||
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||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
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|
||||
0.98600000E+001 0.10844923E-002 -0.00000000E+000 -0.00000000E+000
|
||||
0.98800000E+001 -0.93959297E-003 -0.00000000E+000 -0.00000000E+000
|
||||
0.99000000E+001 -0.22222131E-002 -0.00000000E+000 -0.00000000E+000
|
||||
0.99200000E+001 -0.17460765E-002 -0.00000000E+000 -0.00000000E+000
|
||||
0.99400000E+001 0.11119923E-003 -0.00000000E+000 -0.00000000E+000
|
||||
0.99600000E+001 0.18765442E-002 -0.00000000E+000 -0.00000000E+000
|
||||
0.99800000E+001 0.21498560E-002 -0.00000000E+000 -0.00000000E+000
|
||||
0.10000000E+002 0.71437234E-003 -0.00000000E+000 -0.00000000E+000
|
||||
0.10020000E+002 -0.12913861E-002 -0.00000000E+000 -0.00000000E+000
|
||||
BIN
tests/QS/regtest-rtbse-gxac/H2_PADE_FT-RESTART.info
Normal file
BIN
tests/QS/regtest-rtbse-gxac/H2_PADE_FT-RESTART.info
Normal file
Binary file not shown.
BIN
tests/QS/regtest-rtbse-gxac/H2_PADE_FT-RESTART.wfn
Normal file
BIN
tests/QS/regtest-rtbse-gxac/H2_PADE_FT-RESTART.wfn
Normal file
Binary file not shown.
BIN
tests/QS/regtest-rtbse-gxac/H2_PADE_FT-RESTART_SPIN_A_IM.matrix
Normal file
BIN
tests/QS/regtest-rtbse-gxac/H2_PADE_FT-RESTART_SPIN_A_IM.matrix
Normal file
Binary file not shown.
BIN
tests/QS/regtest-rtbse-gxac/H2_PADE_FT-RESTART_SPIN_A_RE.matrix
Normal file
BIN
tests/QS/regtest-rtbse-gxac/H2_PADE_FT-RESTART_SPIN_A_RE.matrix
Normal file
Binary file not shown.
1
tests/QS/regtest-rtbse-gxac/TEST_FILES.toml
Normal file
1
tests/QS/regtest-rtbse-gxac/TEST_FILES.toml
Normal file
|
|
@ -0,0 +1 @@
|
|||
"h2_pade_ft.inp" = [{matcher="RTBSE_GXAC_H2_pol", tol=1e-3, ref=0.11783887E+003}]
|
||||
108
tests/QS/regtest-rtbse-gxac/h2_pade_ft.inp
Normal file
108
tests/QS/regtest-rtbse-gxac/h2_pade_ft.inp
Normal file
|
|
@ -0,0 +1,108 @@
|
|||
&GLOBAL
|
||||
PROJECT_NAME H2_PADE_FT
|
||||
RUN_TYPE RT_PROPAGATION
|
||||
&END GLOBAL
|
||||
|
||||
&MOTION
|
||||
&MD
|
||||
ENSEMBLE NVE
|
||||
STEPS 500
|
||||
TEMPERATURE [K] 0.0
|
||||
TIMESTEP [fs] 0.02
|
||||
&END MD
|
||||
&END MOTION
|
||||
|
||||
&FORCE_EVAL
|
||||
METHOD QS
|
||||
&DFT
|
||||
BASIS_SET_FILE_NAME BASIS_MOLOPT
|
||||
BASIS_SET_FILE_NAME BASIS_RI_MOLOPT
|
||||
POTENTIAL_FILE_NAME GTH_POTENTIALS
|
||||
! Filter for density matrix
|
||||
&LS_SCF
|
||||
EPS_FILTER 1.0e-20
|
||||
&END LS_SCF
|
||||
&MGRID
|
||||
CUTOFF 100
|
||||
NGRIDS 1
|
||||
REL_CUTOFF 10
|
||||
&END MGRID
|
||||
&POISSON
|
||||
PERIODIC NONE
|
||||
POISSON_SOLVER WAVELET
|
||||
&END POISSON
|
||||
&QS
|
||||
EPS_DEFAULT 1.0E-7
|
||||
METHOD GAPW
|
||||
&END QS
|
||||
&REAL_TIME_PROPAGATION
|
||||
APPLY_DELTA_PULSE
|
||||
DELTA_PULSE_DIRECTION 1 0 0
|
||||
DELTA_PULSE_SCALE 0.001
|
||||
EPS_ITER 1.0E-7
|
||||
EXP_ACCURACY 1.0E-10
|
||||
INITIAL_WFN RT_RESTART
|
||||
MAT_EXP BCH
|
||||
&PRINT
|
||||
&MOMENTS
|
||||
FILENAME MOMENTS
|
||||
&END MOMENTS
|
||||
&POLARIZABILITY
|
||||
FILENAME __STD_OUT__
|
||||
&END POLARIZABILITY
|
||||
&END PRINT
|
||||
&RTBSE
|
||||
&PADE_FT
|
||||
E_MAX [eV] 50.0
|
||||
E_MIN [eV] 0.0
|
||||
E_STEP [eV] 0.05
|
||||
&END PADE_FT
|
||||
&END RTBSE
|
||||
&END REAL_TIME_PROPAGATION
|
||||
&SCF
|
||||
ADDED_MOS -1
|
||||
EPS_SCF 1.0E-8
|
||||
SCF_GUESS ATOMIC
|
||||
&DIAGONALIZATION ON
|
||||
ALGORITHM STANDARD
|
||||
&END DIAGONALIZATION
|
||||
&MIXING
|
||||
ALPHA 0.4
|
||||
METHOD BROYDEN_MIXING
|
||||
NBROYDEN 4
|
||||
&END MIXING
|
||||
&END SCF
|
||||
&XC
|
||||
&XC_FUNCTIONAL PBE
|
||||
&END XC_FUNCTIONAL
|
||||
&END XC
|
||||
&END DFT
|
||||
! Include G0W0 bandstructure correction
|
||||
&PROPERTIES
|
||||
&BANDSTRUCTURE
|
||||
&GW
|
||||
! Simplest setting for quick checks
|
||||
NUM_TIME_FREQ_POINTS 20
|
||||
&END GW
|
||||
&END BANDSTRUCTURE
|
||||
&END PROPERTIES
|
||||
&SUBSYS
|
||||
&CELL
|
||||
ABC 5.0 5.0 5.0
|
||||
PERIODIC NONE
|
||||
&END CELL
|
||||
&COORD
|
||||
H 0.0 0.0 0.0
|
||||
H 0.74 0.0 0.0
|
||||
&END COORD
|
||||
&KIND H
|
||||
BASIS_SET ORB SZV-MOLOPT-GTH
|
||||
BASIS_SET RI_AUX RI_11_2_3_0_0_0_0_0_3.5e-03
|
||||
POTENTIAL GTH-PBE
|
||||
&END KIND
|
||||
&TOPOLOGY
|
||||
&CENTER_COORDINATES
|
||||
&END CENTER_COORDINATES
|
||||
&END TOPOLOGY
|
||||
&END SUBSYS
|
||||
&END FORCE_EVAL
|
||||
|
|
@ -383,3 +383,4 @@ Fist/regtest-quip quip
|
|||
QS/regtest-eht-guess libdftd4
|
||||
QS/regtest-trexio trexio
|
||||
QS/regtest-trexio-2 trexio libgrpp
|
||||
QS/regtest-rtbse-gxac libint greenx
|
||||
|
|
|
|||
|
|
@ -245,5 +245,9 @@ registry["M124"] = GenericMatcher(
|
|||
registry["M125"] = GenericMatcher(
|
||||
r"BSE|DEBUG| Averaged photoabsorption cross section at 8.2 eV:", col=9
|
||||
)
|
||||
# Checking maximum polarizability reported by GX-AC@RTBSE
|
||||
registry["RTBSE_GXAC_H2_pol"] = GenericMatcher(
|
||||
r"POLARIZABILITY_PADE| 0.30450000E+002", col=4
|
||||
)
|
||||
|
||||
# EOF
|
||||
|
|
|
|||
Loading…
Add table
Add a link
Reference in a new issue