propagator_bomd_oct_m Module Reference

Data Types
interface	propagator_bomd_t
	Implements a propagator for Born-Oppenheimer molecular dynamics. More...

Functions/Subroutines
type(propagator_bomd_t) function, pointer	propagator_bomd_constructor (dt)

Variables
character(len=algo_label_len), parameter, public	bomd_start = 'BOMD_START'
character(len=algo_label_len), parameter, public	bomd_finish = 'BOMD_FINISH'
character(len=algo_label_len), parameter, public	bomd_elec_scf = 'BOMD_ELEC_SCF'
type(algorithmic_operation_t), parameter, public	op_bomd_start = algorithmic_operation_t(BOMD_START, 'Starting Born-Oppenheimer MD')
type(algorithmic_operation_t), parameter, public	op_bomd_finish = algorithmic_operation_t(BOMD_FINISH, 'Finishing Born-Oppenheimer MD')
type(algorithmic_operation_t), parameter, public	op_bomd_elec_scf = algorithmic_operation_t(BOMD_ELEC_SCF, 'SCF for the electrons')

Function/Subroutine Documentation

propagator_bomd_constructor()

type(propagator_bomd_t) function, pointer propagator_bomd_oct_m::propagator_bomd_constructor ( real(real64), intent(in)  dt )

private

Definition at line 153 of file propagator_bomd.F90.

Variable Documentation

bomd_start

character(len=algo_label_len), parameter, public propagator_bomd_oct_m::bomd_start = 'BOMD_START'

Definition at line 138 of file propagator_bomd.F90.

bomd_finish

character(len=algo_label_len), parameter, public propagator_bomd_oct_m::bomd_finish = 'BOMD_FINISH'

Definition at line 138 of file propagator_bomd.F90.

bomd_elec_scf

character(len=algo_label_len), parameter, public propagator_bomd_oct_m::bomd_elec_scf = 'BOMD_ELEC_SCF'

Definition at line 138 of file propagator_bomd.F90.

op_bomd_start

type(algorithmic_operation_t), parameter, public propagator_bomd_oct_m::op_bomd_start = algorithmic_operation_t(BOMD_START, 'Starting Born-Oppenheimer MD')

Definition at line 144 of file propagator_bomd.F90.

op_bomd_finish

type(algorithmic_operation_t), parameter, public propagator_bomd_oct_m::op_bomd_finish = algorithmic_operation_t(BOMD_FINISH, 'Finishing Born-Oppenheimer MD')

Definition at line 144 of file propagator_bomd.F90.

op_bomd_elec_scf

type(algorithmic_operation_t), parameter, public propagator_bomd_oct_m::op_bomd_elec_scf = algorithmic_operation_t(BOMD_ELEC_SCF, 'SCF for the electrons')

Definition at line 144 of file propagator_bomd.F90.