LIBINT
2.6.0
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Prefactors is a collection of common quantities which appear as prefactors in recurrence relations for Gaussian integrals. More...
#include <prefactors.h>
Public Types | |
typedef RTimeEntity< double > | rdouble |
typedef CTimeEntity< double > | cdouble |
Public Member Functions | |
SafePtr< cdouble > | Cdouble (double a) |
Public Attributes | |
SafePtr< rdouble > | vX_Y [np] |
X-Y vectors, where X and Y are for the same particle: X_Y[0] = AB, X_Y[1] = CD, etc. | |
SafePtr< rdouble > | X_Y [np][3] |
Cartesian components of X-Y vectors. | |
SafePtr< rdouble > | vY_X [np] |
Y-X vectors, where X and Y are for the same particle: Y_X[0] = BA, Y_X[1] = DC, etc. | |
SafePtr< rdouble > | Y_X [np][3] |
Cartesian components of Y_X vectors. | |
SafePtr< rdouble > | vXY_X [np][2] |
XY-X vectors: XY is either P or Q, X is either (A or B) or (C or D). More... | |
SafePtr< rdouble > | XY_X [np][2][3] |
cartesian components of vXY_X vector | |
SafePtr< rdouble > | vW_XY [np] |
W-XY vectors: vW_XY[0] = W-P, vW_XY[1] = W-Q. | |
SafePtr< rdouble > | W_XY [np][3] |
cartesian components of W_XY vector | |
SafePtr< rdouble > | zeta [np][2] |
orbital exponents | |
SafePtr< rdouble > | zeta2 [np][2] |
squared orbital exponents | |
SafePtr< rdouble > | alpha12 [np] |
alpha12[p] is the sum of exponents for particle p: alpha12[0] = zeta, alpha12[1] = eta. | |
SafePtr< rdouble > | rho |
rho = zeta*eta/(zeta+eta) | |
SafePtr< rdouble > | one_o_2alpha12 [np] |
1/(2*alpha12) | |
SafePtr< rdouble > | rho_o_alpha12 [np] |
rho/alpha12 | |
SafePtr< rdouble > | one_o_2alphasum |
1/(2*(zeta+eta)) | |
SafePtr< rdouble > | TwoPRepITR_vpfac0 [np] |
Prefactors for the ITR relation for TwoPRep integrals (a+1 0|c0): More... | |
SafePtr< rdouble > | TwoPRepITR_pfac0 [np][3] |
cartesian components of pfac0 vector | |
SafePtr< rdouble > | TwoPRepITR_pfac1 [np] |
prefactor in front of (a0|c+1 0) = -alpha12[1]/alpha12[0] | |
SafePtr< rdouble > | R12kG12VRR_vpfac0 [np] |
prefactor in front of (a-1 0|c0) is one_o_2alpha12[0] prefactor in front of (a0|c-1 0) is one_o_2alpha12[0] More... | |
SafePtr< rdouble > | R12kG12VRR_pfac0 [np][3] |
cartesian components of pfac0 vector | |
SafePtr< rdouble > | R12kG12VRR_pfac1 [np] |
prefactor in front of (a-1 0|c0) | |
SafePtr< rdouble > | R12kG12VRR_pfac2 |
prefactor in front of (a0|c-1 0) | |
SafePtr< rdouble > | R12kG12VRR_pfac3 [np] |
prefactor in front of (|k-2|) | |
SafePtr< rdouble > | R12kG12VRR_vpfac4 [np] |
prefactor in front of (a0|k-2|c0) | |
SafePtr< rdouble > | R12kG12VRR_pfac4 [np][3] |
cartesian components of pfac4 vector | |
SafePtr< rdouble > | Overlap00_1d [3] |
Precomputed 1-d integrals. More... | |
SafePtr< cdouble > | N_i [NMAX] |
integers represented as doubles | |
Static Public Attributes | |
static const unsigned int | NMAX = 200 |
static const unsigned int | np = 2 |
static const unsigned int | nfunc_per_part = 1 |
Prefactors is a collection of common quantities which appear as prefactors in recurrence relations for Gaussian integrals.
See Obara-Saika paper for description of the most common ones.
SafePtr<rdouble> libint2::Prefactors::Overlap00_1d[3] |
Precomputed 1-d integrals.
(0|0)_xyz 1-d overlap integrals
SafePtr<rdouble> libint2::Prefactors::R12kG12VRR_vpfac0[np] |
prefactor in front of (a-1 0|c0) is one_o_2alpha12[0] prefactor in front of (a0|c-1 0) is one_o_2alpha12[0]
Prefactors for the VRR relation for R12_k_G12 integrals (k>=0):prefactor in front of (a0|c0)
SafePtr<rdouble> libint2::Prefactors::TwoPRepITR_vpfac0[np] |
Prefactors for the ITR relation for TwoPRep integrals (a+1 0|c0):
prefactor in front of (a0|c0) = -(zeta[0][1] AB + zeta[1][1] CD)/alpha12[0]
SafePtr<rdouble> libint2::Prefactors::vXY_X[np][2] |
XY-X vectors: XY is either P or Q, X is either (A or B) or (C or D).
Hence, vXY_X[0][0] = P-A, vXY_X[1][0] = Q-C, vXY_X[0][1] = P-B, and vXY_X[1][1] = Q-D.