IGMPlot 3.16 Optimized IGMplot version able to use wfn/wfx/xyz files

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Data Structures | Public Types | Public Member Functions | Private Member Functions | Private Attributes | Static Private Attributes
NCISolver Class Reference

Class designed to manage the entire problem solving concerning the processing of molecular interactions It reads the problem when created and solves it when asked for. More...

`#include <NCISolver.h>`

Collaboration diagram for NCISolver:

## Data Structures
struct | point
| structure to save 3D point (triplet of doubles) More...

## Public Types
typedef struct NCISolver::point | point
| structure to save 3D point (triplet of doubles)

## Public Member Functions
| NCISolver (const char *parameterFileName, bool logParam=true)
| Main constructor.
| ~NCISolver ()
| Destructor.
void | solve ()
| Solves the problem.
void | lineProcessing (int posY, int posZ, int cubePosYZ)
| Process all the information for an entire line of the grid.
void | output ()
| Outputs according the output type given in the parameters.
std::string | score ()
| Return a string with the interaction's score.
unsigned int * | index0 (const unsigned int i)
| get the triplet (i,j,k) defining a GTO (or STO) from a code in the range [0:34]
unsigned int | index1 (const unsigned int i)
| identify which kind of AO it is
void | initializeLI ()
| Tool procedure that initializes LI array (36 GTO types)
void | initializeL3 ()
| Tool procedure that initializes L3 array (s,p,d,f,g GTOs)
void | getLambdaOfHessian (double **hessian, double *eigenValues, double **eigenVect)
| Using the eig3 implementation of diagonalisation.
double | getPredictedSize ()
| Return the predicted size of the ouput in MB.
bool | getRuninfostate ()
| Return the runinfo state (true = built by printCurrentState)
void | calcQMAO (unsigned int nbPrim, unsigned int *prim, double *d2, double *dx, double *dy, double *dz, double **chi)
| Compute primitives from WFX/WFN data at current grid point.
void | calcQMPROP (unsigned int nbPrim, unsigned int *prim, double **chi, double **phi, double &rho, double *grad, double **hess)
| Compute primitives and MOs from WFX/WFN data at current grid point.
void | findmaxc ()
| find the maximum value for primitive coefficients accross the MOs
bool | NewtonRaphson (unsigned int nbPrim, unsigned int *prim, double rcurr[3], double L[3], double &G, double &rhocp, double &gradrhocp)
| performs a Newton-Raphson procedure to get the Critical point closest to the guess passed in parameters
int | cptype (double L123[3])
| determine the signature of the critical point (algebrix sum of the signs of the three eigenvalues)
void | basischange (unsigned int nbPrim, unsigned int *prim, double matrixHessianEigVec[3][3], double **chi, double *dx, double *dy, double *dz, double **phi, double gg[3])
| changes the basis for several vectors of the QM calculation
void | IGMPRO (double *dx, double *dy, double *dz, double &deltag, double &qg)
| compute the deltag descriptor at current point
void | gradPRO (double *dx, double *dy, double *dz, double **gradAtom)
| compute the promolecular ED gradient at current point
double | findRmin (int GTOType, double alpha, double tolerance=0.010, int maxIterations=100, double initialGuess=0.01)
| function that takes as input the type (s,p,d,f,g) of GTO and its alpha exponent and returns a radius Rmin wrapping 0.999 electron
void | findRminAllPrim ()
| function that compute the minimum radius for all primitives

## Private Member Functions
void | calcprops_wfn ()
| IGM dg dgInter dgIntra CUBE calculations.
void | calcprops_wfn_cyl ()
| IBSI + BDA calculations, no cube generated.
void | setDensityMatrixForPauli (double **D)
| compute matrix density elements from wave function
void | setPrimList ()
| filtering primitives according to fragment definitions
void | setIBSIPrimList ()
| filtering primitives according to the cutoff radius around atom pairs
void | setCOREMOandELEC ()
| count the number of core MOs and electrons
void | setChemFormula ()
| establish the chemical formula of the studied system
void | IGM (double **chi, double **phi, double *dx, double *dy, double *dz, double **gradPrim, double &deltagIntraCURRENT, double &deltagInterCURRENT, double &qgIntraCURRENT, double &qgInterCURRENT)
| compute the deltagIntra and deltagIntrer in cartesian coordinates (not cylindrical)
void | gradAtomHirsh (bool fullRHOGRAD, unsigned int threadID, double rho, double gradrho[3], double ***dx, double ***dy, double ***dz, int ip, double *rhoFree, double *pregradFree, double **gradAtom, double *rhoAtom)
| Compute the atomic contribution to the ED gradient according to the Hirschfeld partition.
void | gradAtomGBP (unsigned int nbPrim, unsigned int *prim, double **gradPrim, double **gradAtom)
| Compute the atomic contribution to the ED gradient according to the GBP partition.
void | IGMH (double **gradAtom, double &deltagIntraCURRENT, double &deltagInterCURRENT, double &qgIntraCURRENT, double &qgInterCURRENT)
| Compute the deltagIntra and deltagInter quantities.
void | IGMBDA (double *gradAtom1QM, double *gradAtom2QM, double &bda)
| Compute the deltagInter quantity between two given atoms of a bond and the associated BDA based on HIRSHFELD ATOM Partition.
void | rhoFree__pregradFree (double *dist, double *rhoFree, double *pregradFree)
| Compute quantities needed to compute next rho and gradrho at the promol level.
void | rhoFree__pregradFree_sumSquareBRho (double *dist, double *rhoFree, double *pregradFree, double *sumSquareBRho)
| Compute quantities needed to compute next rho and gradrho at the promol level.
double | rhopromolFRAG1FRAG2 (double *rhoFree)
| Compute the free promol ED for FRAG1+FRAG2 system.
double | rhoHIRSHFRAG1FRAG2 (double rhoQM, double *rhoFree)
| estimated QM ED for the FRAG1+FRAG2 system from HIRSHFELD partition

## Private Attributes
param_t | params
| Problem's parameters.
ProgData * | data
| Problem's data.
Results * | results
| Results' values.
Node ** | nodes
| A program node used by threads.
axis_t * | posGrid
| Array with current grid position.
struct timeval start interm | stop
| start and stop time to provide timing info for the user
bool | runinfostate
| runinfo file state (timing info for users printed by
int | zyAxisSize
| Number of row in the grid.
unsigned long int | fullSize
| Number of nodes in the grid.
int | currentPercentage
| Current completion in percent.
bool | log
| Activates logs.
double | total
| Total dg inter.
double | max
| Maximum percent value.
unsigned int | LI [35][3]
| For index0.
unsigned int | L3 [35]
| For index1.
double | predictedSize
| Predicted size of the data on HDD.
unsigned int | nbThreads
| The number of threads for the current run.
unsigned int | fragNbPrim
| The number of primitives to be considered in the IGM WFN( WFX) calculations (cube mode)
unsigned int * | fragPrim
| the list (array) of primitives to be considered in the IGM QM calculations
unsigned int * | fragAPrim
| the list (array) of primitives of fragment A
unsigned int * | fragBPrim
| the list (array) of primitives of fragment B
unsigned int * | allPrim
| the list (array) of ALL primitives
unsigned int * | fragAIndexToFragPrimIndex
| An array converting indexes of fragAPrim to indexes of fragPrim.
unsigned int * | fragBIndexToFragPrimIndex
| An array converting indexes of fragAPrim to indexes of fragPrim.
bool * | inMoleculeA
| Array to store the membership of each primitives of Fragment A.
bool * | inMoleculeB
| Array to store the membership of each primitives of Fragment B.
unsigned int | nbPrimInA
| the number of primitives in fragment A (Cube mode)
unsigned int | nbPrimInB
| the number of primitives in fragment B (Cube mode)
unsigned int * | nprimbond
double * | primRmin
| Array to store the minimum radius below which a primitive has to be computed (scalProd speedup test)
unsigned int | COREHeavyAtomWarning
| Boolean flag to indicate if one atom exceeds the upper atomic number limit for BDA treatment.
double | elecNumb
| The total theoretical number of electrons.
double | WFNelecNumb
| The real number of electrons reac from WFN.
double | coreElecWFN
| The number of core electrons (BDA calculations only account for valence orbitals)
double | MOoccupied
| The number of MO occupied with occupancy >=0.1.
std::vector< int > | atomTypeList
| List of atom types present in the system.
std::vector< int > | atomTypeNb
| List of the number of atoms for each atom type.
unsigned int ** | primbond
| the list (array) of primitives to be considered in the IBSI calculation
double * | maxc
| the maximum value of primitive coefficient accross the MOs
unsigned int | npri
| the size of the basis set read from WFN
std::vector< moleculeOrbital > | molecularOrbitals
| the set of expressions of MOs read from the WFN/WFX

## Static Private Attributes
static double | maxElectron
| The accuracy required for atomic orbitals calculation (speed-up procedure by J. Pilme)

## Detailed Description

Class designed to manage the entire problem solving concerning the processing of molecular interactions It reads the problem when created and solves it when asked for.

Warning
  No copy constructor, careful when trying to pass a Problem by value

## Constructor & Destructor Documentation

## ◆ NCISolver()

NCISolver::NCISolver | ( | const char * | parameterFileName,
|  | bool | logParam = true )

Main constructor.

Parameters

  parameterFileName | The file containing the parameters
  logParam | activation of the logs

HEAD

NB FILE

MOLECULE B DESCRIPTION

SEPARATOR

BOX DEFINITION

CYLINDRICAL FEATURES

BOX DEFINITION

MINIMUM COORDINATE VALUES

MAXIMUM COORDINATE VALUES

INCREMENTS

MINIMUM COORDINATE VALUES

MAXIMUM COORDINATE VALUES

INCREMENTS

NB STEPS

SEPARATOR

INTERMOLECULAR

RHO RANGE (.dat)

RDG RANGE (.dat)

RHO RANGE (.cube)

RHO RANGE (.cube)

RHO RANGE (.cube)

RHO RANGE (.cube)

RHO RANGE (.cube)

RDG isovalue (.vmd)

dg_intra isovalue (.vmd)

dg_inter isovalue (.vmd)

SEPARATOR

OUTPUT OPTION

depending on outputtype, different files are generated :

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## Member Function Documentation

## ◆ basischange()

void NCISolver::basischange | ( | unsigned int | nbPrim,
|  | unsigned int * | prim,
|  | double | matrixHessianEigVec[3][3],
|  | double ** | chi,
|  | double * | dx,
|  | double * | dy,
|  | double * | dz,
|  | double ** | phi,
|  | double | gg[3] )

changes the basis for several vectors of the QM calculation

Parameters

  nbPrim | input --> Number of primitives forming the basis set
  prim | input --> Array of primitive indices (each returned index points toward the proper primitive index in the WFX/WFN data): 1 dimension [0:nbPrim-1]
  matrixHessianEigVec | input --> the change-of-basis 3x3 matrix
  chi | input/output --> atomic orbital (and derivatives) values at current point, 2 dimensions: [0:nbprim-1][0:9]
  dx,dy,dz | input --> Arrays of x-xat,y-yat,z-zar between the atoms and the current space point 1 dimension [0:nbatoms-1]
  phi | input/output --> Molecular orbital values (and derivatives), 2 dimensions: [0:nmo-1][0:9] limited to primitives FRAG1 + FRAG2 (or for atoms within the IBSI radius, default = all primitives)
  gg | input/output --> Electron density gradient vector at current point limited to FRAG1 + FRAG2 (or Atom1 + Atom2 for IBSI)

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## ◆ calcprops_wfn()

void NCISolver::calcprops_wfn | ( |  | ) |
| private

IGM dg dgInter dgIntra CUBE calculations.

k = 0, n(3)-1 ................ E N D O F Z A X I S ...............................................

j = 0, n(2)-1 ................ E N D O F Y A X I S ...............................................

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## ◆ calcprops_wfn_cyl()

void NCISolver::calcprops_wfn_cyl | ( |  | ) |
| private

IBSI + BDA calculations, no cube generated.

vector associated with the AB bond (bond currently examined)

current bond is concerned (To prepare Eq. 17 of the Paper in CPC 2018)

current bond is concerned (To prepare Eq. 17 of the Paper in CPC 2018)

current bond is concerned (To prepare Eq. 17 of the Paper in CPC 2018)

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## ◆ calcQMAO()

void NCISolver::calcQMAO | ( | unsigned int | nbPrim,
|  | unsigned int * | prim,
|  | double * | d2,
|  | double * | dx,
|  | double * | dy,
|  | double * | dz,
|  | double ** | chi )

Compute primitives from WFX/WFN data at current grid point.

Parameters

  nbPrim | input --> Number of primitives forming the basis set (can be a subset of the total nb of primitives)
  prim | input --> Array of primitive indices (each returned index points toward the proper primitive index in the WFX/WFN data): 1 dimension [0:nbPrim-1], can be a subset of the total nb of primitives
  d2 | input --> Array of squared distance between the atoms and the current space point 1 dimension [0:nbatoms-1]
  dx,dy,dz | input --> Arrays of x-xat,y-yat,z-zar between the atoms and the current space point 1 dimension [0:nbatoms-1]
  chi | output --> atomic orbital (and derivatives) values at current point, 2 dimensions: [0:nbprim-1][0:9]

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## ◆ calcQMPROP()

void NCISolver::calcQMPROP | ( | unsigned int | nbPrim,
|  | unsigned int * | prim,
|  | double ** | chi,
|  | double ** | phi,
|  | double & | rho,
|  | double * | grad,
|  | double ** | hess )

Compute primitives and MOs from WFX/WFN data at current grid point.

Parameters

  nbPrim | input --> Number of primitives forming the basis set (can be a subset of the total nb of primitives)
  prim | input --> Array of primitive indices (each returned index points toward the proper primitive index in the WFX/WFN data): 1 dimension [0:nbPrim-1], can be a subset of the total nb of primitives
  chi | input --> atomic orbital (and derivatives) values at current point, 2 dimensions: [0:nbprim-1][0:9]
  phi | output --> Molecular orbital values (and derivatives), 2 dimensions: [0:nmo-1][0:9]
  rho | output --> Electron density at current point
  grad | output --> Electron density gradient vector at current point limited to FRAG1 + FRAG2 (or Atom1 + Atom2 for IBSI)
  hess | output --> ED hessian at current point, 2 dimensions: [0:2][0:2]

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## ◆ cptype()

int NCISolver::cptype | ( | double | L123[3] | ) |

determine the signature of the critical point (algebrix sum of the signs of the three eigenvalues)

Parameters

  L123 | input --> array of three eigenvalues of the ED hessian

Returns
  -3 (NCP) or -1 (BCP) or 1 (RCP) or 3 (CCP)

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## ◆ findRmin()

double NCISolver::findRmin | ( | int | GTOType,
|  | double | alpha,
|  | double | tolerance = 0.010,
|  | int | maxIterations = 100,
|  | double | initialGuess = 0.01 )

function that takes as input the type (s,p,d,f,g) of GTO and its alpha exponent and returns a radius Rmin wrapping 0.999 electron

Returns
  the radius Rmin beyond which the AOs is considered negligeable

## ◆ getLambdaOfHessian()

void NCISolver::getLambdaOfHessian | ( | double ** | hessian,
|  | double * | eigenValues,
|  | double ** | eigenVect )

Using the eig3 implementation of diagonalisation.

Parameters

  hessian | The 3*3 hessian
  eigenValues | eigen values (in/out parameter)
  eigenVect | eigen vectors (out parameter)

Returns
  the lambda vector

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## ◆ getPredictedSize()

double NCISolver::getPredictedSize | ( |  | ) |

Return the predicted size of the ouput in MB.

Returns
  the predicted size

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## ◆ getRuninfostate()

bool NCISolver::getRuninfostate | ( |  | ) |

Return the runinfo state (true = built by printCurrentState)

Returns
  the runinfo state (true,false)

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## ◆ gradAtomGBP()

void NCISolver::gradAtomGBP | ( | unsigned int | nbPrim,
|  | unsigned int * | prim,
|  | double ** | gradPrim,
|  | double ** | gradAtom )
| private

Compute the atomic contribution to the ED gradient according to the GBP partition.

Parameters

  nbPrim | input --> Number of primitives forming the basis set
  prim | input --> Array of primitive indices (each returned index points toward the proper
  gradPrim | : input --> Gradient based partition : contribution of each primitive to the ED gradient
  gradAtom | : output --> GBP atomic Gradient partition : contribution of each ATOM to the ED gradient

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## ◆ gradAtomHirsh()

void NCISolver::gradAtomHirsh | ( | bool | fullRHOGRAD,
|  | unsigned int | threadID,
|  | double | rho,
|  | double | gradrho[3],
|  | double *** | dx,
|  | double *** | dy,
|  | double *** | dz,
|  | int | ip,
|  | double * | rhoFree,
|  | double * | pregradFree,
|  | double ** | gradAtom,
|  | double * | rhoAtom )
| private

Compute the atomic contribution to the ED gradient according to the Hirschfeld partition.

Parameters

  fullRHOGRAD | : input --> true: rho and gradrho are for the whole system, else limited to fragments
  threadID | : input --> the current index of the thread
  rho | : input --> ED at the current grid point
  gradrho | : input --> ED gradient vector at the current grid point
  dx | : input --> array of positions of current grid node relative to every atom
  dy | : input --> array of positions of current grid node relative to every atom
  dz | : input --> array of positions of current grid node relative to every atom
  ip | : input --> current position in the third nested dimension of the grid (currently crossed)
  rhoFree | : input --> the free promol ED for each atom
  pregradFree | : input --> SumOverBRho: a quantity common to the 3 components of the free promol ED grad for each atom
  gradAtom | : output --> Hirschfeld atomic Gradient partition : contribution of each ATOM to the ED gradient
  rhoAtom | : output --> Hirschfeld Atomic Electron Density : contribution of each ATOM to the ED of FRAG1+FRAG2

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## ◆ gradPRO()

void NCISolver::gradPRO | ( | double * | dx,
|  | double * | dy,
|  | double * | dz,
|  | double ** | gradAtom )

compute the promolecular ED gradient at current point

Parameters

  dx | input --> vector x position of the current point with respect to the atoms (bohr)
  dy | input --> vector y position of the current point with respect to the atoms (bohr)
  dz | input --> vector z position of the current point with respect to the atoms (bohr)
  gradAtom | output the resulting promol. gradient for each atom

## ◆ IGM()

void NCISolver::IGM | ( | double ** | chi,
|  | double ** | phi,
|  | double * | dx,
|  | double * | dy,
|  | double * | dz,
|  | double ** | gradPrim,
|  | double & | deltagIntraCURRENT,
|  | double & | deltagInterCURRENT,
|  | double & | qgIntraCURRENT,
|  | double & | qgInterCURRENT )
| private

compute the deltagIntra and deltagIntrer in cartesian coordinates (not cylindrical)

Parameters

  chi | : input --> the primitives
  phi | : input --> double array of Molecular Orbitals (first index = MO index, second index = 0 - 10 coding for the MO value, its first derivative, …)
  dx | input --> array of positions of current grid node relative to every atom
  dy | input --> array of positions of current grid node relative to every atom
  dz | input --> array of positions of current grid node relative to every atom
  gradPrim | : output --> Gradient based partition : contribution of each primitive to the ED gradient
  deltagIntraCURRENT | : output --> the deltagIntra value for the current node
  deltagInterCURRENT | : output --> the deltagInter value for the current node
  qgIntraCURRENT | : output --> the qgIntra value for the current node
  qgInterCURRENT | : output --> the qgInter value for the current node

eric: IGM model, gathering primitive gradients lying on the left gradPrim of the current examined node, and separately, gathering primitive gradients lying on the right of current node --> all primitives belonging to a given atom will be put in the same set, whether they have a positive or negative ED slope here !

eric: IGM model applied solely to FRAG1+FRAG2 (may be a subset of the whole system!)

the output will now be the intra and inter contributions:

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## ◆ IGMBDA()

void NCISolver::IGMBDA | ( | double * | gradAtom1QM,
|  | double * | gradAtom2QM,
|  | double & | bda )
| private

Compute the deltagInter quantity between two given atoms of a bond and the associated BDA based on HIRSHFELD ATOM Partition.

Parameters

  gradAtom1QM | : input --> ED Gradient obtained at QM level for atom1
  gradAtom2QM | : input --> ED Gradient obtained at QM level for atom2
  bda | : output --> the bonding density asymmetry

## ◆ IGMH()

void NCISolver::IGMH | ( | double ** | gradAtom,
|  | double & | deltagIntraCURRENT,
|  | double & | deltagInterCURRENT,
|  | double & | qgIntraCURRENT,
|  | double & | qgInterCURRENT )
| private

Compute the deltagIntra and deltagInter quantities.

Parameters

  gradAtom | : input --> Hirschfeld atomic ED Gradient partition : contribution of each ATOM to the ED gradient
  deltagIntraCURRENT | : output --> the deltagIntra value for the current node
  deltagInterCURRENT | : output --> the deltagInter value for the current node
  qgIntraCURRENT | : output --> the qgIntra value for the current node
  qgInterCURRENT | : output --> the qgInter value for the current node

eric: IGM model applied solely to FRAG1+FRAG2 (may be a subset of the whole system!)

the output will now be the intra and inter contributions:

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## ◆ IGMPRO()

void NCISolver::IGMPRO | ( | double * | dx,
|  | double * | dy,
|  | double * | dz,
|  | double & | deltag,
|  | double & | qg )

compute the deltag descriptor at current point

Parameters

  dx | input --> vector x position of the current point with respect to the atoms (bohr)
  dy | input --> vector y position of the current point with respect to the atoms (bohr)
  dz | input --> vector z position of the current point with respect to the atoms (bohr)
  deltag | output --> the deltag descriptor at current point accounting for all interactions
  qg | output --> the qg descriptor at current point accounting for all interactions

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## ◆ index0()

unsigned int * NCISolver::index0 | ( | const unsigned int | i | ) |

get the triplet (i,j,k) defining a GTO (or STO) from a code in the range [0:34]

Parameters

  i | input --> an integer in the range [0:34]

Returns
  the corresponding triplet

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## ◆ index1()

unsigned int NCISolver::index1 | ( | const unsigned int | i | ) |

identify which kind of AO it is

Parameters

  i | input --> an integer in the range [0:34]

Returns
  the AO type, s,p,d,f or g (0,1,2,3 or 4)

## ◆ lineProcessing()

void NCISolver::lineProcessing | ( | int | posY,
|  | int | posZ,
|  | int | cubePosYZ )

Process all the information for an entire line of the grid.

Parameters

  posY | the current position in the Y axis
  posZ | the current position in the Z acis
  cubePosYZ | basic position for the index

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## ◆ NewtonRaphson()

bool NCISolver::NewtonRaphson | ( | unsigned int | nbPrim,
|  | unsigned int * | prim,
|  | double | rcurr[3],
|  | double | L[3],
|  | double & | G,
|  | double & | rhocp,
|  | double & | gradrhocp )

performs a Newton-Raphson procedure to get the Critical point closest to the guess passed in parameters

Parameters

  nbPrim | input --> Number of primitives forming the basis set
  prim | input --> Array of primitive indices (each returned index points toward the proper primitive index in the WFX/WFN data): 1 dimension [0:nbPrim-1]
  rcurr | input --> current position during the search (solution at the end if the convergence is achieved else NULL)
  L | : output -> eigenvalues of the ED hessian
  G | : output -> kinetic energy density at the cp in Hartree
  rhocp | output -> ED at the cp in a.u.
  gradrhocp | output -> ED gradient magnitude at the cp in a.u.

Returns
  false if convergence has not been achieved

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## ◆ rhoFree__pregradFree()

void NCISolver::rhoFree__pregradFree | ( | double * | dist,
|  | double * | rhoFree,
|  | double * | pregradFree )
| private

Compute quantities needed to compute next rho and gradrho at the promol level.

Parameters

  dist | input --> distance between the current node and every atom (dist given in bohr)
  rhoFree | : output --> ED for each atom at the promolecular level
  pregradFree | : output --> sumBRhoOverR needed for the calculation of the ED gradient for each atom at the promolecular level sumBRhoOverR is a scalar

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## ◆ rhoFree__pregradFree_sumSquareBRho()

void NCISolver::rhoFree__pregradFree_sumSquareBRho | ( | double * | dist,
|  | double * | rhoFree,
|  | double * | pregradFree,
|  | double * | sumSquareBRho )
| private

Compute quantities needed to compute next rho and gradrho at the promol level.

Parameters

  dist | input --> distance between the current node and every atom (dist given in bohr)
  rhoFree | : output --> ED for each atom at the promolecular level
  pregradFree | : output --> sumBRhoOverR needed for the calculation of the ED gradient for each atom at the promolecular level sumBRhoOverR is a scalar
  sumSquareBRho | : output --> sum_ B_i^2 * rho_i

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## ◆ rhoHIRSHFRAG1FRAG2()

double NCISolver::rhoHIRSHFRAG1FRAG2 | ( | double | rhoQM,
|  | double * | rhoFree )
| private

estimated QM ED for the FRAG1+FRAG2 system from HIRSHFELD partition

Parameters

  rhoFree | : input --> ED for each atom at the promolecular level (for the WHOLE system)
  rhoQM | : input -_> the true rho obtained by means of QM for the WHOLE system

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## ◆ rhopromolFRAG1FRAG2()

double NCISolver::rhopromolFRAG1FRAG2 | ( | double * | rhoFree | ) |
| private

Compute the free promol ED for FRAG1+FRAG2 system.

Parameters

  rhoFree | : input --> ED for each atom at the promolecular level (for the WHOLE system)

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## ◆ score()

std::string NCISolver::score | ( |  | ) |

Return a string with the interaction's score.

Returns
  the interaction's score as a string

## ◆ setDensityMatrixForPauli()

void NCISolver::setDensityMatrixForPauli | ( | double ** | D | ) |
| private

compute matrix density elements from wave function

Parameters

  D | input/output --> points towards the density Matrix

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## Field Documentation

## ◆ nprimbond

unsigned int* NCISolver::nprimbond
| private

The number of primitives to be considered in the IBSI calculation for each atom pair (an array)

The documentation for this class was generated from the following files:

- src/include/NCISolver.h
- src/NCISolver.cpp