/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/eri_mme/ |
H A D | eri_mme_types.F | 85 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
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H A D | eri_mme_error_control.F | 62 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 …]
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/dports/science/cp2k-data/cp2k-7.1.0/src/eri_mme/ |
H A D | eri_mme_types.F | 85 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
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H A D | eri_mme_error_control.F | 62 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 …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
H A D | cp_eri_mme_interface.F | 367 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 …]
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H A D | lri_optimize_ri_basis.F | 468 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 …]
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H A D | qmmm_init.F | 846 zet_min=qmmm_env%image_charge_pot%eta, &
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/dports/science/cp2k-data/cp2k-7.1.0/src/ |
H A D | cp_eri_mme_interface.F | 367 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 …]
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H A D | lri_optimize_ri_basis.F | 468 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 …]
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H A D | qmmm_init.F | 846 zet_min=qmmm_env%image_charge_pot%eta, &
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