pt.f90 File Reference

Data Types
type	matrixelement

Functions/Subroutines
program	rci_qed_pt
	./rci-qed.pt <state> More...
real(real64) function	getindex (me, idx)
subroutine	write_csv_header (unit)
subroutine	write_csv_asf_line (unit, me)
subroutine	check_file (filename)
subroutine	add_asfvalue (i, j, hij, k, asfvalue)
	Adds the contribution of the (i, j) matrix element to the asfvalue. More...
real(real64) function	asf_coefficient (k, i)
	Returns the i-th ASF coefficient of the k-th state. More...
subroutine	verify_rcisettings (settings)
	Verifies if the nuclear and grid values in the .settings.toml file match the ones set by loading the isodata files. More...
logical function	within_tolerance (a, b, relative_tolerance)
	Checks if the difference of a and b are within the tolerance relative to \(\max(|a|,|b|)\). More...
real(real64) function	reldiff (a, b)
	Calculate the relative difference of a and b. More...
pure character(:) function, allocatable	check (yesno)
logical function	get_command_argument_allocating (n, value)
	Retrieves the n-th command line argument. More...

Function/Subroutine Documentation

add_asfvalue()

subroutine rci_qed_pt::add_asfvalue	(	integer, intent(in)	i,
		integer, intent(in)	j,
		type(matrixelement), intent(in)	hij,
		integer, intent(in)	k,
		type(matrixelement), intent(inout)	asfvalue
	)

Adds the contribution of the (i, j) matrix element to the asfvalue.

hij must contain the (i, j) Hamiltonian matrix element and asfvalue must be the k-th ASF value.

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asf_coefficient()

real(real64) function rci_qed_pt::asf_coefficient	(	integer, intent(in)	k,
		integer, intent(in)	i
	)

Returns the i-th ASF coefficient of the k-th state.

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check()

pure character(:) function, allocatable rci_qed_pt::check

(

logical, intent(in)

yesno

)

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check_file()

subroutine rci_qed_pt::check_file

(

character(*), intent(in)

filename

)

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get_command_argument_allocating()

logical function rci_qed_pt::get_command_argument_allocating	(	integer, intent(in)	n,
		character(:), intent(inout), allocatable	value
	)

Retrieves the n-th command line argument.

If it was able to fetch the argument value, returns .true. and sets value to the value ([re]allocating if necessary). Returns .false. if there was an error retrieving the argument.

Under the hood it calls get_command_argument, but it properly allocates or re-allocates the value to match the actual length of the argument.

TODO: For this to be a proper library function, it should be implemented as an interface with additional methods to handle pointers and fixed-length strings.

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getindex()

real(real64) function rci_qed_pt::getindex	(	type(matrixelement), intent(in)	me,
		integer, intent(in)	idx
	)

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rci_qed_pt()

program rci_qed_pt

(

)

./rci-qed.pt <state>

Performs analysis and perturbative calculation on the RCI state.

Takes a single command line argument: state.

Depends on files: isodata, <state>.c, <state>.w and <state>.cm

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reldiff()

real(real64) function rci_qed_pt::reldiff	(	real(real64), intent(in)	a,
		real(real64), intent(in)	b
	)

Calculate the relative difference of a and b.

The relative difference is defined as:

\[ \frac{|a-b|}{\max(|a|, |b|)} \]

Parameters

a,b	Input values.

Returns

The relative difference of a and b.

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verify_rcisettings()

subroutine rci_qed_pt::verify_rcisettings

(

type(rcisettings), intent(in)

settings

)

Verifies if the nuclear and grid values in the .settings.toml file match the ones set by loading the isodata files.

Does not abort if there are discrepancies, just prints warnings.

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within_tolerance()

logical function rci_qed_pt::within_tolerance	(	real(real64), intent(in)	a,
		real(real64), intent(in)	b,
		real(real64), intent(in)	relative_tolerance
	)

Checks if the difference of a and b are within the tolerance relative to \(\max(|a|,|b|)\).

Parameters

a,b	Values to be checked.
relative_tolerance	Relative tolerance \(\sigma\).

Returns

Whether \(|a-b| / \max(|a|,|b|) < \sigma\).

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write_csv_asf_line()

subroutine rci_qed_pt::write_csv_asf_line	(	integer, intent(in)	unit,
		type(matrixelement), intent(in)	me
	)

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write_csv_header()

subroutine rci_qed_pt::write_csv_header

(

integer, intent(in)

unit

)