prg_pulaycomponent_mod.F90 File Reference

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Modules
module	prg_pulaycomponent_mod
	Produces a matrix to get the Pulay Component of the forces.

Functions/Subroutines
subroutine, public	prg_pulaycomponent_mod::prg_pulaycomponent0 (rho_bml, ham_bml, pcm_bml, threshold, M, verbose)
	At \(T=0 K\), \( P = \rho H \rho \). More...
subroutine, public	prg_pulaycomponent_mod::prg_pulaycomponentt (rho_bml, ham_bml, zmat_bml, pcm_bml, threshold, M, bml_type, verbose)
	At \( T > 0K \), \( P = \rho H S^-1 + S^{-1} H \rho \). More...
subroutine, public	prg_pulaycomponent_mod::prg_get_pulayforce (nats, zmat_bml, ham_bml, rho_bml, dSx_bml, dSy_bml, dSz_bml, hindex, FPUL, threshold)
	Pulay Force FPUL from \( 2Tr[ZZ'HD \frac{dS}{dR}] \). More...

Variables
integer, parameter	prg_pulaycomponent_mod::dp = kind(1.0d0)