prg_xlbokernel_mod.F90 File Reference

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Modules
module	prg_xlbokernel_mod
	Pre-conditioned O(N) calculation of the kernel for XL-BOMD.

Functions/Subroutines
subroutine	prg_xlbokernel_mod::invert (A, AI, N)
subroutine, public	prg_xlbokernel_mod::prg_kernel_multirank_latte (KRes, KK0_bml, Res, FelTol, L, LMAX, NUMRANK, HO_bml, mu, beta, RXYZ, Box, Hubbard_U, Element_Pointer, Nr_atoms, HDIM, Max_Nr_Neigh, Coulomb_acc, nebcoul, totnebcoul, Hinxlist, S_bml, Z_bml, Nocc, Inv_bml, H1_bml, DO_bml, D1_bml, m_rec, threshold, Nr_elem, mdstep, update)
	Compute low rank approximation of (K0*J)^(-1)*K0*(q[n]-n)(for LATTE) More...
subroutine	prg_xlbokernel_mod::prg_update_preconditioner (K0, v, fv, Nr_atoms, threshold)
subroutine, public	prg_xlbokernel_mod::prg_kernel_multirank (KRes, KK0_bml, Res, FelTol, L, LMAX, HO_bml, mu, beta, RX, RY, RZ, LBox, Hubbard_U, Element_Type, Nr_atoms, HDIM, Max_Nr_Neigh, Coulomb_acc, TIMERATIO, nnRx, nnRy, nnRz, nrnnlist, nnType, H_INDEX_START, H_INDEX_END, S_bml, Z_bml, Nocc, Znuc, Inv_bml, H1_bml, X_bml, Y_bml, DO_bml, D1_bml, m_rec, threshold)
subroutine, public	prg_xlbokernel_mod::prg_full_kernel_latte (KK, DO_bml, mu0, RXYZ, Box, Hubbard_U, Element_Pointer, Nr_atoms, HDIM, Max_Nr_Neigh, Coulomb_acc, Hinxlist, S_bml, Z_bml, Inv_bml, D1_bml, H1_bml, HO_bml, Nocc, m_rec, threshold, beta, Nr_elem, nebcoul, totnebcoul)
	Compute full inverse Jacobian of q[n]-n (for LATTE) More...
subroutine, public	prg_xlbokernel_mod::prg_full_kernel (KK, DO_bml, mu0, RX, RY, RZ, LBox, Hubbard_U, Element_Type, Nr_atoms, HDIM, Max_Nr_Neigh, Coulomb_acc, TIMERATIO, nnRx, nnRy, nnRz, nrnnlist, nnType, H_INDEX_START, H_INDEX_END, S_bml, Z_bml, Inv_bml, D1_bml, H1_bml, HO_bml, Y_bml, X_bml, Nocc, Znuc, m_rec, threshold, beta, diagonal)
	Compute full inverse Jacobian of q[n]-n (for development code) More...
subroutine, public	prg_xlbokernel_mod::prg_kernel_matrix_multirank (KRes, KK0_bml, Res, FelTol, L, LMAX, HO_bml, mu, beta, RX, RY, RZ, LBox, Hubbard_U, Element_Type, Nr_atoms, HDIM, Max_Nr_Neigh, Coulomb_acc, TIMERATIO, nnRx, nnRy, nnRz, nrnnlist, nnType, H_INDEX_START, H_INDEX_END, S_bml, Z_bml, Nocc, Znuc, Inv_bml, H1_bml, X_bml, Y_bml, DO_bml, D1_bml, m_rec, threshold)

Variables
integer, parameter	prg_xlbokernel_mod::dp = kind(1.0d0)