consts_mpi_ci.f90 File Reference

Go to the source code of this file.

Modules
module	consts_mpi_ci
	MPI SCATCI Constants module.

Variables
integer, parameter	consts_mpi_ci::mxint = 1000
	Maximal length of integer arrays in input namelists. More...
integer, parameter	consts_mpi_ci::max_neig = 400
	Default limit on the number of eigenvalues printed. More...
real(wp), parameter	consts_mpi_ci::default_archer_memory = 2.5
	A default memory value (in GiB), we use the default given for per proc in archer. More...
integer, parameter	consts_mpi_ci::name_len_max = 120
	The maximum length of a name. More...
integer, parameter	consts_mpi_ci::symtype_cinfv = 0
	This describes C_inf_v symmetries. More...
integer, parameter	consts_mpi_ci::symtype_dinfh = 1
	This describes D_inf_h symmetries. More...
integer, parameter	consts_mpi_ci::symtype_d2h = 2
	This describes D_2_h symmetries. More...
integer, parameter	consts_mpi_ci::no_ci_target = 0
	No Ci target contraction (target only run) More...
integer, parameter	consts_mpi_ci::do_ci_target_contract = 1
	Perform CI target contraction (target+scattering run) More...
integer, parameter	consts_mpi_ci::normal_csf = 0
	Use configuration state functions as is. More...
integer, parameter	consts_mpi_ci::prototype_csf = 1
	The configuration state functions are prototypes and therefore require expansion. More...
integer, parameter	consts_mpi_ci::generate_target_wf = 0
	Generate target wavefunction parameter. More...
integer, parameter	consts_mpi_ci::matrix_evaluate_diff = 0
	Matrix is evaluated as a difference from the first element. More...
integer, parameter	consts_mpi_ci::matrix_evaluate_full = 1
	Matrix is evaluated as full. More...
integer, parameter	consts_mpi_ci::no_pure_target_integral_diff = 2
	Same as diff but dont evalute integrals belonging to the target state. More...
integer, parameter	consts_mpi_ci::no_pure_target_integral = 3
	Same as full but dont evalute integrals belonging to the target state. More...
integer, parameter	consts_mpi_ci::no_diagonalization = 0
	No diagonalization. More...
integer, parameter	consts_mpi_ci::diagonalize = 1
	Diagonalize. More...
integer, parameter	consts_mpi_ci::diagonalize_no_restart = 2
	Diagonalize but with no restart. More...
integer, parameter	consts_mpi_ci::normal_phase = -1
	No phase correction. More...
integer, parameter	consts_mpi_ci::neglect_continuum = 0
	Phase correct by negelcting continuum orbitals. More...
integer, parameter	consts_mpi_ci::scatci_decide = -10
	SCATCI chooses the diagonalizer. More...
integer, parameter	consts_mpi_ci::dense_diag = 1
	Force a dense diagonalizer (all eigenvalues) More...
integer, parameter	consts_mpi_ci::davidson_diag = 0
	Force a Davidson diagonalizer. More...
integer, parameter	consts_mpi_ci::iterative_diag = -1
	Force an iterative (like ARPACK) diagonalizer. More...
integer, parameter	consts_mpi_ci::save_continuum_coeffs = 1
	Omit L2 section of the eigenvectors (only keep continuum channels) More...
integer, parameter	consts_mpi_ci::pass_to_cdenprop = 2
	Eigenpairs will be saved in memory and passed to CDENPROP and outer interface. More...
integer, parameter	consts_mpi_ci::save_l2_coeffs = 4
	Keep only L2 section of the eigenvectors (omit continuum channels) More...
integer, parameter	consts_mpi_ci::save_all_coeffs = SAVE_CONTINUUM_COEFFS + SAVE_L2_COEFFS
	Do not discard any coefficients. More...
integer, parameter	consts_mpi_ci::mat_dense = 0
	Matrix is dense. More...
integer, parameter	consts_mpi_ci::mat_sparse = 1
	Matrix is sparse. More...
real(wp), parameter	consts_mpi_ci::default_matelem_threshold = 1e-15
	Matrix element storage threshold. More...
integer, parameter	consts_mpi_ci::matrix_index_c = 0
	Matrix uses C indexing. More...
integer, parameter	consts_mpi_ci::matrix_index_fortran = 1
	Matrix uses FORTRAN indexing. More...
integer, parameter	consts_mpi_ci::matrix_order_ij = 1
	Sort via IJ ordering. More...
integer, parameter	consts_mpi_ci::matrix_order_ji = 2
	Sort via JI ordering. More...
integer, parameter	consts_mpi_ci::default_expand_size = 100000
	Default expansion size for the cache. More...
integer, parameter	consts_mpi_ci::main_hamiltonian = 0
	Hamiltonain is a scattering one. More...
integer, parameter	consts_mpi_ci::target_hamiltonian = 1
	Hamiltonain is target one. More...
real(wp), parameter	consts_mpi_ci::default_integral_threshold = 0
	Default threshold to store integrals. More...
integer, parameter	consts_mpi_ci::ecp_type_null = 0
integer, parameter	consts_mpi_ci::ecp_type_molpro = 1
integer, parameter	consts_mpi_ci::slepc_max_eigenvalues = 100