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Searched refs:zet_min (Results 1 – 10 of 10) sorted by relevance

/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/eri_mme/
H A Deri_mme_types.F85 REAL(KIND=dp) :: zet_max, zet_min component
171 …SUBROUTINE eri_mme_set_params(param, hmat, is_ortho, zet_min, zet_max, l_max_zet, l_max, para_env,… argument
176 REAL(KIND=dp), INTENT(IN) :: zet_min, zet_max local
214 param%zet_min = zet_min
231 zet_min, l_mm, zet_max, l_max_zet, param%n_minimax, &
240 zet_min, l_mm, zet_max, l_max_zet, param%n_minimax, &
285 … CALL minimax_error(param%cutoff, param%hmat, param%vol, param%G_min, param%zet_min, param%l_mm, &
290 CPASSERT(param%zet_max + 1.0E-12 .GT. param%zet_min)
295 cutoff_min = param%zet_min*cutoff_rel
H A Deri_mme_error_control.F62 SUBROUTINE calibrate_cutoff(hmat, h_inv, G_min, vol, zet_min, l_mm, zet_max, l_max_zet, & argument
68 REAL(KIND=dp), INTENT(IN) :: zet_min local
90 WRITE (unit_nr, '(T2, A, T67, ES12.2, 1X, I1)') "ERI_MME| exp, l:", zet_min, l_mm
127 …CALL cutoff_minimax_error(cutoff_lr(i), hmat, h_inv, vol, G_min, zet_min, l_mm, zet_max, l_max_zet…
154 …CALL cutoff_minimax_error(cutoff_mid, hmat, h_inv, vol, G_min, zet_min, l_mm, zet_max, l_max_zet, &
204 …SUBROUTINE cutoff_minimax_error(cutoff, hmat, h_inv, vol, G_min, zet_min, l_mm, zet_max, l_max_zet… argument
208 REAL(KIND=dp), INTENT(IN) :: vol, G_min, zet_min local
221 CALL minimax_error(cutoff, hmat, vol, G_min, zet_min, l_mm, &
245 SUBROUTINE minimax_error(cutoff, hmat, vol, G_min, zet_min, l_mm, & argument
249 REAL(KIND=dp), INTENT(IN) :: vol, G_min, zet_min local
[all …]
/dports/science/cp2k-data/cp2k-7.1.0/src/eri_mme/
H A Deri_mme_types.F85 REAL(KIND=dp) :: zet_max, zet_min component
171 …SUBROUTINE eri_mme_set_params(param, hmat, is_ortho, zet_min, zet_max, l_max_zet, l_max, para_env,… argument
176 REAL(KIND=dp), INTENT(IN) :: zet_min, zet_max local
214 param%zet_min = zet_min
231 zet_min, l_mm, zet_max, l_max_zet, param%n_minimax, &
240 zet_min, l_mm, zet_max, l_max_zet, param%n_minimax, &
285 … CALL minimax_error(param%cutoff, param%hmat, param%vol, param%G_min, param%zet_min, param%l_mm, &
290 CPASSERT(param%zet_max + 1.0E-12 .GT. param%zet_min)
295 cutoff_min = param%zet_min*cutoff_rel
H A Deri_mme_error_control.F62 SUBROUTINE calibrate_cutoff(hmat, h_inv, G_min, vol, zet_min, l_mm, zet_max, l_max_zet, & argument
68 REAL(KIND=dp), INTENT(IN) :: zet_min local
90 WRITE (unit_nr, '(T2, A, T67, ES12.2, 1X, I1)') "ERI_MME| exp, l:", zet_min, l_mm
127 …CALL cutoff_minimax_error(cutoff_lr(i), hmat, h_inv, vol, G_min, zet_min, l_mm, zet_max, l_max_zet…
154 …CALL cutoff_minimax_error(cutoff_mid, hmat, h_inv, vol, G_min, zet_min, l_mm, zet_max, l_max_zet, &
204 …SUBROUTINE cutoff_minimax_error(cutoff, hmat, h_inv, vol, G_min, zet_min, l_mm, zet_max, l_max_zet… argument
208 REAL(KIND=dp), INTENT(IN) :: vol, G_min, zet_min local
221 CALL minimax_error(cutoff, hmat, vol, G_min, zet_min, l_mm, &
245 SUBROUTINE minimax_error(cutoff, hmat, vol, G_min, zet_min, l_mm, & argument
249 REAL(KIND=dp), INTENT(IN) :: vol, G_min, zet_min local
[all …]
/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/
H A Dcp_eri_mme_interface.F367 REAL(KIND=dp) :: zet_max, zet_min local
372 zet_min, zet_max, l_max_zet, l_max)
375 zet_min, zet_max, l_max_zet, &
400 REAL(KIND=dp), INTENT(IN) :: zet_min, zet_max local
414 ABS(param%par%zet_min - zet_min) < eps_changed .AND. &
426 … CALL eri_mme_set_params(param%par, hmat, is_ortho, zet_min, zet_max, l_max_zet, l_max, para_env, &
449 REAL(KIND=dp), INTENT(OUT) :: zet_min, zet_max local
467 zet_min = -1.0_dp
489 IF (zet_min .LT. 0.0_dp) THEN
490 zet_min = MINVAL(basis_set%zet(1:npgf(iset), iset))
[all …]
H A Dlri_optimize_ri_basis.F468 REAL(KIND=dp) :: zet_max, zet_min local
494 zet_min = MINVAL(zet_trans(n + 1:n + 2))
496 CALL geometric_progression(zet, zet_max, zet_min, npgf(iset))
545 REAL(KIND=dp), DIMENSION(:), POINTER :: zet_max, zet_min local
547 ALLOCATE (zet_max(nvar), zet_min(nvar))
549 zet_min(:) = zet_init(:)*(1.0_dp - lri_opt%scale_exp)
554 zet_trans = zet_min + (zet_max - zet_min)/(1 + EXP(-a*(zet - zet_init)))
556 DEALLOCATE (zet_max, zet_min)
567 SUBROUTINE geometric_progression(zet, zet_max, zet_min, nexp) argument
570 REAL(KIND=dp), INTENT(IN) :: zet_max, zet_min local
[all …]
H A Dqmmm_init.F846 zet_min=qmmm_env%image_charge_pot%eta, &
/dports/science/cp2k-data/cp2k-7.1.0/src/
H A Dcp_eri_mme_interface.F367 REAL(KIND=dp) :: zet_max, zet_min local
372 zet_min, zet_max, l_max_zet, l_max)
375 zet_min, zet_max, l_max_zet, &
400 REAL(KIND=dp), INTENT(IN) :: zet_min, zet_max local
414 ABS(param%par%zet_min - zet_min) < eps_changed .AND. &
426 … CALL eri_mme_set_params(param%par, hmat, is_ortho, zet_min, zet_max, l_max_zet, l_max, para_env, &
449 REAL(KIND=dp), INTENT(OUT) :: zet_min, zet_max local
467 zet_min = -1.0_dp
489 IF (zet_min .LT. 0.0_dp) THEN
490 zet_min = MINVAL(basis_set%zet(1:npgf(iset), iset))
[all …]
H A Dlri_optimize_ri_basis.F468 REAL(KIND=dp) :: zet_max, zet_min local
494 zet_min = MINVAL(zet_trans(n + 1:n + 2))
496 CALL geometric_progression(zet, zet_max, zet_min, npgf(iset))
545 REAL(KIND=dp), DIMENSION(:), POINTER :: zet_max, zet_min local
547 ALLOCATE (zet_max(nvar), zet_min(nvar))
549 zet_min(:) = zet_init(:)*(1.0_dp - lri_opt%scale_exp)
554 zet_trans = zet_min + (zet_max - zet_min)/(1 + EXP(-a*(zet - zet_init)))
556 DEALLOCATE (zet_max, zet_min)
567 SUBROUTINE geometric_progression(zet, zet_max, zet_min, nexp) argument
570 REAL(KIND=dp), INTENT(IN) :: zet_max, zet_min local
[all …]
H A Dqmmm_init.F846 zet_min=qmmm_env%image_charge_pot%eta, &