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 @param[in] index value to be stored @param[out] pos on return, the position where this value was stored

@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 @param[in] hval value to be stored @param[in] index index belonging to this value @param[out] pos on return, the position where this value was stored

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 @param[in] iEntry index of the sampler to use @param[in] tgt the number for which we request the probability of sampling @return prob the probability of drawing tgt with the sample routine

Returns the probability to draw tgt from the sampler with index iEntry @param[in] iEntry index of the sampler to use @param[in] tgt the number for which we request the probability of sampling @return prob the probability of drawing tgt with the sample routine

Returns the probability to draw tgt from the sampler with index iEntry @param[in] i Index of the sampler to use @param[in] j Index of the sampler to use @param[in] k Index of the sampler to use @param[in] tgt the number for which we request the probability of sampling @return prob the probability of drawing tgt with the sample routine

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

Allocate the internal (shared) memory @param[in] n_elem number of distinct values to store @param[in] htsize range of the hash function

Allocate the internal (shared) memory @param[in] n_elem number of distinct values to store @param[in] htsize range of the hash function

Allocate the 6-index integrals for the dense storage @param[in] size size of the integral container to be allocated

Allocate memory for the sparse storage of the 6-index integrals @param[in] size number of non-zero 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

Assign new_tau to tau

Returns the probability of generating a double excitation using the pcpp excitation generator @param[in] ilutI starting determinant of the excitation in the ilut format @param[in] ex excitation as a 2-D integer array of size 2x2 @return pgen probability of picking ex as an excitation from ilutI with pcpp mode (does not account for 1.0-pSingles)

Returns the probability of generating a single excitation using the pcpp excitation generator @param[in] ilutI starting determinant of the excitation in the ilut format @param[in] ex excitation as a 1-D integer array of size 2 @return pgen probability of picking ex as an excitation from ilutI with pcpp mode (does not account for pSingles)

Calculates the probability of picking three orbitals with total spin ms without symmetry @param[in] ms total spin of the picked orbitals @param[inout] pgen on call, the probability of picking the electrons, on return, the total probability

Calculates the probability of picking three orbitals with total spin ms with symmetry @param[in] nI determinant the excitation was made from @param[in] ex the excitation matrix (2x3 array) @param[in] ms total spin of the picked orbitals @param[inout] pgen on call, the probability of picking the electrons, on return, the total 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 @param[in] hval hash value of the index to look up @param[out] pos on return, the matching entry @param[out] t_found on return, true if and only if index was found @param[in] verify function to check if an entry matches

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. @param[in, out] arr array to deallocate

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 @param[in] i Index of the sampler to use @param[in] constraint pick only elements from constraint @param[in] tgt the number for which we request the probability of sampling @return prob the probability of drawing tgt with the sample routine from constraint

Returns the probability to draw tgt from the sampler with index iEntry @param[in] i Index of the sampler to use @param[in] j Index of the sampler to use @param[in] constraint pick only elements from constraint @param[in] tgt the number for which we request the probability of sampling @return prob the probability of drawing tgt with the sample routine from constraint

Returns the probability to draw tgt from the sampler with index iEntry @param[in] i Index of the sampler to use @param[in] j Index of the sampler to use @param[in] k Index of the sampler to use @param[in] constraint pick only elements from constraint @param[in] tgt the number for which we request the probability of sampling @return prob the probability of drawing tgt with the sample routine from constraint

Returns the probability to draw tgt from this sampler @param[in] tgt the number for which we request the probability of sampling @param[in] constraint pick only elements from constraint (has to be a set, i.e. unique and ordered) @param[out] prob the probability of picking tgt from constraint 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 @param[in] constraint pick only elements from constraint @param[out] tgt on return, this is a random number in the sampling range of this @param[out] pos the position of tgt in contain @param[out] prob on return, the probability of picking tgt from constraint

draw a random element from 1:size(this%probs) with the probabilities listed in prob @param[in] constraint pick only elements from constraint @param[out] tgt on return, this is a random number in the sampling range of this @param[out] pos the position of tgt in contain @param[out] prob on return, the probability of picking tgt from constraint

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 determinant or CSF is contained in the GAS space.

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

Check where an ilut is in the core space @param[in] ilut ilut we want to check @param[in] nI determinant corresponding to this ilut. Redundant, but is passed for performance reasons (decoding is expensive and we likely already know nI at this point) @return pos position of ilut in the core space, 0 if ilut is not in the core space

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.

@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 @param[in] indices chunk combined 6-index values for the 6-index integrals

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. @param[in] indices array of size 6 with the orbital indices of the entry @return level indicates to which lower order term this entry has to be added 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 @param[in] index index value to be logged

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 @param[in] hval hash value to be logged

Create an excitation from an excitation matrix and excitation level IC