Procedures

Absorb entries with repeated frozen orbitals into the corresponding lower-order terms.

Add an input value to the stored values, assuming we already know the offsets

@brief Append a value to the buffer, expanding the capacity if necessary.

@brief Append a value to the buffer, expanding the capacity if necessary.

@brief Append a value to the buffer, expanding the capacity if necessary.

@brief Append a value to the buffer, expanding the capacity if necessary.

@brief Append a value to the buffer, expanding the capacity if necessary.

@brief Append a value to the buffer, expanding the capacity if necessary.

@brief Append a value to the buffer, expanding the capacity if necessary.

@brief Append a value to the buffer, expanding the capacity if necessary.

@brief Append a value to the buffer, expanding the capacity if necessary.

@brief Append a value to the buffer, expanding the capacity if necessary.

@brief Append a value to the buffer, expanding the capacity if necessary.

@brief Append a value to the buffer, expanding the capacity if necessary.

Add an input value to the stored values, assuming we already know the offsets

Returns the adjoint for the diagonal element $\langle D_i | \hat{H} | D_i \rangle$

returns the adjoint sltcnd of the given rank: 1

returns the adjoint sltcnd of the given rank: 2

returns the adjoint sltcnd of the given rank: 3

Returns the probability to draw tgt from the sampler with index iEntry

Returns the probability to draw tgt from the sampler with index iEntry

Returns the probability to draw tgt from the sampler with index iEntry

Return if all probabilities are zero, or the set of probabilities is empty.

Allocate the internal (shared) memory

Allocate the internal (shared) memory

Allocate the 6-index integrals for the dense storage

Allocate memory for the sparse storage of the 6-index integrals

Draw a random element from 1:size(this%probs) with the probabilities listed in prob

Draw a random element from 1:size(this%probs) with the probabilities listed in prob

Draw a random element from 1:size(this%probs) with the probabilities listed in prob

Assign new_tau to tau

Returns the ratio of weights of nJ / nI in the HF basis.

Returns the probability of generating a double excitation using the pcpp excitation generator (does not account for 1.0-pSingles)

Returns the probability of generating a single excitation using the pcpp excitation generator (does not account for pSingles)

Calculates the probability of picking three orbitals with total spin ms without symmetry probability

Calculates the probability of picking three orbitals with total spin ms with symmetry probability

An FCIMC option - MemoryFac is the factor by which space will be made available for particles sent to

!!!!!! NOT WORKING YET!!!!!!!

Generic lookup routine, using an external routine for verification DOES NOT TO THE SAME AS direct_lookup

This routine canonicalizes the eigenvector matrix V and the corresponding eigenvalues lambda

Canonicalize an excitation

Run through all labels

Return the binomail coefficient nCr(n, r)

Return the binomail coefficient nCr(n, r)

Return the binomail coefficient nCr(n, r)

Return the binomail coefficient nCr(n, r)

If v compares less than lo, returns lo; otherwise if hi compares less than v, returns hi; otherwise returns v. Is also defined for lo > hi!

@brief This is a helper function to allow backwards compatibility.

@brief This is a helper function to allow backwards compatibility.

call the destructor on all elements of an array, then deallocate it. This is for intrinsic arrays, the sampler array class has its own deallocate routine.

Close the currently opened hdf5 file - requires a previous call to open()

Return A / B Assume: 1. A and B are sorted. The result will be sorted.

Return the composition for a given composition index

Return the composition index for a given composition.

Returns the probability to draw tgt from the sampler with index iEntry

Returns the probability to draw tgt from the sampler with index iEntry

Returns the probability to draw tgt from the sampler with index iEntry

Returns the probability to draw tgt from this sampler (has to be a set, i.e. unique and ordered) the probability of drawing anything from an empty sampler is 0

Draw a random element from 1:size(this%probs) with the probabilities listed in prob while adherring to constraints

Draw a random element from 1:size(this%probs) with the probabilities listed in prob while adherring to constraints

Draw a random element from 1:size(this%probs) with the probabilities listed in prob while adherring to constraints

Draw a random element from 1:size(this%probs) with the probabilities listed in prob while adherring to constraints

Draw a random element from 1:size(this%probs) with the probabilities listed in prob while adherring to constraints

Draw a random element from 1:size(this%probs) with the probabilities listed in prob while adherring to constraints

draw a random element from 1:size(this%probs) with the probabilities listed in prob

draw a random element from 1:size(this%probs) with the probabilities listed in prob

Construct an AttachedFileReader_t

Construct a CDF sampler from given weights.

Construct a CDF sampler from given weights.

Constructor of CumulGASSpec_t

Constructor of FlexibleGASSpec_t

Constructor of LocalGASSpec_t

Construct a ManagingFileReader_t

Query wether a CSF is contained in the GAS space.

Query wether a determinant is contained in the GAS space.

Query wether a determinant in bitmask format is contained in the GAS space.

Convert to the ijkl_Index_t

Convert to the ijab_Index_t

Check where an ilut is in the core space for performance reasons (decoding is expensive and we likely already know nI at this point)

Weight function for picking the most populated states. Trivial in single run mode, but multiple options exist in mneci

@brief Count the occurence of a character in a string.

Loop through a chunk of indices and count the number of hash conflicts. This is required for setting up the hash table

Count how many frozen indices there are, determine if the entry has to be added to a lower-order term and if yes, which one. and therefore, which subroutine has to be called in the following 0 - none 1 - one frozen index pair -> two-body term 2 - two frozen index pairs -> one-body term 3 - three frozen index pairs -> diagonal term

Log the occurence of this index in the set of indices to be stored Does not add it, only updates the offsets

Count the particles per GAS space. i.e. return the supergroup.

Count the particles per GAS space. i.e. return the supergroup.

Log the occurence of this hash value in the set of values to be stored Does not add it, only updates the offsets