states_elec_calc.F90 File Reference

Go to the source code of this file.

Modules
module	states_elec_calc_oct_m

Data Types
interface	states_elec_calc_oct_m::states_elec_rotate

Functions/Subroutines
subroutine, public	states_elec_calc_oct_m::states_elec_orthogonalize (st, namespace, mesh)
	Orthonormalizes nst orbitals in mesh (honours state parallelization). More...
subroutine, public	states_elec_calc_oct_m::states_elec_calc_norms (grid, kpoints, st, norm_ks)
	Compute the norms of the Kohn-Sham orbitals. More...
subroutine, public	states_elec_calc_oct_m::dstates_elec_orthogonalization_full (st, namespace, mesh, ik)
	Orthonormalizes nst orbitals in mesh (honours state parallelization). More...
subroutine	cholesky_serial ()
subroutine	cholesky_parallel ()
subroutine	mgs ()
subroutine	states_elec_calc_oct_m::dstates_elec_trsm (st, namespace, mesh, ik, ss)
	Apply the inverse of ss to the states st. More...
subroutine, public	states_elec_calc_oct_m::dstates_elec_orthogonalize_single (st, mesh, nst, iqn, phi, normalize, mask, overlap, norm, Theta_fi, beta_ij, against_all)
	ofthogonalize a single wave function against a set of states More...
logical function	skip_this_iteration (ist, nst, against_all_states)
subroutine, public	states_elec_calc_oct_m::dstates_elec_orthogonalize_single_batch (st, mesh, nst, iqn, phi, normalize, mask, overlap, norm, Theta_fi, beta_ij, against_all)
	orthogonalize a single wave function against a set of states More...
logical function	skip_this_batch (minst, maxst, nst, against_all_states)
subroutine, public	states_elec_calc_oct_m::dstates_elec_orthogonalization (mesh, nst, dim, psi, phi, normalize, mask, overlap, norm, Theta_fi, beta_ij, gs_scheme)
	Orthonormalizes phi to the nst orbitals psi. More...
real(real64) function, public	states_elec_calc_oct_m::dstates_elec_residue (mesh, dim, hf, ee, ff)
subroutine, public	states_elec_calc_oct_m::dstates_elec_matrix (st1, st2, mesh, aa)
subroutine, public	states_elec_calc_oct_m::dstates_elec_calc_orth_test (st, namespace, mesh, kpoints)
subroutine	print_results ()
subroutine	states_elec_calc_oct_m::dstates_elec_rotate (st, namespace, mesh, uu, ik)
subroutine, public	states_elec_calc_oct_m::dstates_elec_calc_overlap (st, mesh, ik, overlap)
	Computes the overlap matrix of the Kohn-Sham states with k-point ik. More...
subroutine, public	states_elec_calc_oct_m::dstates_elec_calc_projections (st, gs_st, namespace, mesh, ik, proj, gs_nst)
	This routine computes the projection between two set of states. More...
subroutine, public	states_elec_calc_oct_m::dstates_elec_rrqr_decomposition (st, namespace, mesh, nst, root, ik, jpvt)
	Perform RRQR on the transpose states stored in the states object and return the pivot vector. More...
subroutine, public	states_elec_calc_oct_m::zstates_elec_orthogonalization_full (st, namespace, mesh, ik)
	Orthonormalizes nst orbitals in mesh (honours state parallelization). More...
subroutine	states_elec_calc_oct_m::zstates_elec_trsm (st, namespace, mesh, ik, ss)
	Apply the inverse of ss to the states st. More...
subroutine, public	states_elec_calc_oct_m::zstates_elec_orthogonalize_single (st, mesh, nst, iqn, phi, normalize, mask, overlap, norm, Theta_fi, beta_ij, against_all)
	ofthogonalize a single wave function against a set of states More...
subroutine, public	states_elec_calc_oct_m::zstates_elec_orthogonalize_single_batch (st, mesh, nst, iqn, phi, normalize, mask, overlap, norm, Theta_fi, beta_ij, against_all)
	orthogonalize a single wave function against a set of states More...
subroutine, public	states_elec_calc_oct_m::zstates_elec_orthogonalization (mesh, nst, dim, psi, phi, normalize, mask, overlap, norm, Theta_fi, beta_ij, gs_scheme)
	Orthonormalizes phi to the nst orbitals psi. More...
real(real64) function, public	states_elec_calc_oct_m::zstates_elec_residue (mesh, dim, hf, ee, ff)
subroutine, public	states_elec_calc_oct_m::zstates_elec_matrix (st1, st2, mesh, aa)
subroutine, public	states_elec_calc_oct_m::zstates_elec_calc_orth_test (st, namespace, mesh, kpoints)
subroutine	states_elec_calc_oct_m::zstates_elec_rotate (st, namespace, mesh, uu, ik)
subroutine, public	states_elec_calc_oct_m::zstates_elec_calc_overlap (st, mesh, ik, overlap)
	Computes the overlap matrix of the Kohn-Sham states with k-point ik. More...
subroutine, public	states_elec_calc_oct_m::zstates_elec_calc_projections (st, gs_st, namespace, mesh, ik, proj, gs_nst)
	This routine computes the projection between two set of states. More...
subroutine, public	states_elec_calc_oct_m::zstates_elec_rrqr_decomposition (st, namespace, mesh, nst, root, ik, jpvt)
	Perform RRQR on the transpose states stored in the states object and return the pivot vector. More...

Function/Subroutine Documentation

cholesky_serial()

subroutine cholesky_serial

private

Definition at line 369 of file states_elec_calc.F90.

cholesky_parallel()

subroutine cholesky_parallel

private

Definition at line 406 of file states_elec_calc.F90.

mgs()

subroutine mgs

private

Definition at line 499 of file states_elec_calc.F90.

skip_this_iteration()

logical function skip_this_iteration ( integer, intent(in)  ist, integer, intent(in)  nst, logical, intent(in)  against_all_states  )

private

Definition at line 899 of file states_elec_calc.F90.

skip_this_batch()

logical function skip_this_batch ( integer, intent(in)  minst, integer, intent(in)  maxst, integer, intent(in)  nst, logical, intent(in)  against_all_states  )

private

Definition at line 1055 of file states_elec_calc.F90.

print_results()

subroutine print_results

private

Definition at line 1380 of file states_elec_calc.F90.