detcas: Orbital optimizer for detci

Files
file	calcinfo.h
	Enter brief description of file here.
file	detcas/cleanup.cc
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file	detcas.cc
	Orbital optimizer for detci.
file	detcas/diis.cc
	Enter brief description of file here.
file	f_act.cc
	Enter brief description of file here.
file	detcas/get_mo_info.cc
	Enter brief description of file here.
file	globaldefs.h
	Enter brief description of file here.
file	detcas/globals.h
	Enter brief description of file here.
file	gradient.cc
	Enter brief description of file here.
file	hessian.cc
	Enter brief description of file here.
file	detcas/indpairs.cc
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file	detcas/indpairs.h
	Enter brief description of file here.
file	detcas/ints.cc
	Enter brief description of file here.
file	detcas/params.cc
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file	detcas/params.h
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file	read_dens.cc
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file	read_lag.cc
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file	ref_orbs.cc
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file	rotate_orbs.cc
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file	setup_io.cc
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file	setup_io.h
	Enter brief description of file here.
file	step.cc
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file	test_bfgs.cc
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file	thetas.cc
	Enter brief description of file here.
Functions
void	psi::detcas::calc_gradient (void)
void	psi::detcas::bfgs_hessian (void)
void	psi::detcas::ds_hessian (void)
void	psi::detcas::calc_hessian (void)
void	psi::detcas::scale_gradient (void)
int	psi::detcas::take_step (void)
void	psi::detcas::rotate_orbs (void)
int	psi::detcas::check_conv (void)

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Detailed Description

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Function Documentation

void psi::detcas::bfgs_hessian

(

void

)

bfgs_hessian()

This function calculates a BFGS-updated MO/MO Hessian

C. David Sherrill March 2004

void psi::detcas::calc_gradient

(

void

)

calc_gradient()

This function calculates the MO gradient from the MO Lagrangian

void psi::detcas::calc_hessian

(

void

)

calc_hessian()

This function calculates an approximate MO Hessian from the Fock matrix intermediates and two-electron integrals.

C. David Sherrill April 1998

int psi::detcas::check_conv

(

void

)

check_conv

Check the summary file to see if we've converged

Returns: 1 if converged, otherwise 0

void psi::detcas::ds_hessian

(

void

)

ds_hessian()

This function calculates a Hessian update by a difference of gradients

C. David Sherrill March 2004

void psi::detcas::rotate_orbs

(

void

)

rotate_orbs()

Rotate the orbitals, irrep by irrep

void psi::detcas::scale_gradient

(

void

)

scale_gradient()

Scales the orbital gradient by the approximate orbital Hessian

int psi::detcas::take_step

(

void

)

take_step()

This function takes a step in orbital rotation (theta) space

Returns: type of step taken; 1=regular (Newton-Raphson), 2=diis