moduleintegration.F90 File Reference

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Modules
module	moduleintegration
	This module contains seven routines which do the 7 integration steps of the MCTDHB algorithm, as it is described in the paper PRA 77, 033613 (2008).
Functions/Subroutines
subroutine	moduleintegration::do_stepOne (nConf, MOrb, NPar, CVec_zero, CData, readPotential, V_ext, NDX, NDY, NDZ, Dims, gridx, gridy, gridz, AbsTime, nSuperDiags, lambda0, Psi_zero, BandMat, rho_jk_zero, rho_ijkl_zero)
	This subroutine supplies the initial values of the h_kq,W_kqsl,rho_kq,rho_kqsl at t=0 for the subsequent integration steps.
subroutine	moduleintegration::do_stepTwo (AbsTime, CVec_zero, DtCVec, BandMat, RData, IData, LData, CVec_tauhalf, NPar, nConf, MOrb, IntPeriod, SILmaxIntOrder, IntegratorTolError, Relax, CData, tau, SILIntPeriod1, nSuperDiags, rho_ijkl_tauhalf, rho_jk_tauhalf, propDirection)
	This subroutine propagates the CI vector from t=0 to t=tau/2 using SIL and the matrix elements at t=0. The Matrix elements at t=tau/2 are evaluated.
subroutine	moduleintegration::do_stepThree (Psi_tauhalf, Psi_zero, Psi_WORK, AbsTime, DtPsi_WORK, CData, RData, IData, LData, NDX, NDY, NDZ, MOrb, Relax, tau, IntegratorTolError, restartABM, SILIntPeriod1, ABMIntOrder)
	This subroutine propagates the Orbitals from t=0 to t=tau/2 using ABM and the matrix elements obtained in step two.
subroutine	moduleintegration::do_stepFour (rho_jk_zero, rho_ijkl_zero, CData, Rdata, IData, LData, Psi_tildetauhalf, Psi_zero, restartABM, SILIntPeriod1, AbsTime, IntegratorTolError, NDX, NDY, NDZ, MOrb, ABMIntOrder)
	This subroutine propagates the Orbitals from t=tau/2 to t=0 using ABM and the matrix elements obtained in step one for error estimation.
subroutine	moduleintegration::do_stepFive (CData, RData, IData, LData, rho_jk_tauhalf, rho_ijkl_tauhalf, Psi_tau, Psi_tauhalf, readPotential, V_ext, NDX, NDY, NDZ, MOrb, nConf, nPar, Dims, gridx, gridy, gridz, AbsTime, SILIntPeriod1, ABMIntOrder, IntegratorTolError, restartABM, nSuperDiags, BandMat, lambda0)
	This subroutine propagates the Orbitals from t=tau/2 to t=tau using ABM and the matrix elements obtained in step two. The matrix elements h_kq, W_kqsl at t=tau are evaluated.
subroutine	moduleintegration::do_stepSix (CVec_tau, CVec_tauhalf, SILIntPeriod1, BandMat, CData, RData, IData, LData, nConf, SILmaxIntOrder, IntegratorTolError, Relax, RestartSIL, StdForm, SILIntPeriod2, AbsTime, iFail, MOrb, nSuperDiags, tau)
	This subroutine propagates the CI vector from t=tau/2 to t=tau using SIL and the matrix elements obtained in step five.
subroutine	moduleintegration::do_stepSeven (CVec_tildezero, CVec_tauhalf, AbsTime, SILIntPeriod1, CVec_tau, BandMat, CData, RData, IData, LData, nConf, MOrb, propDirection, nSuperDiags, SILmaxIntOrder, IntegratorTolError, Stepsize, iFail, Relax)
	This subroutine propagates the CI vector from t=tau/2 to t=0 using SIL and the matrix elements obtained in step five for error estimation. The error is given by the differences of the CI vector of this step to the CI vector of step one and the difference of the orbitals obtained in step three and step four.