tinker9/cflux_8h_source.html

#pragma once

#include "ff/energybuffer.h"

#include "tool/rcman.h"


namespace tinker {

void cfluxData(RcOp);


void alterchg();

void cfluxZeroPot();

void dcflux(int vers, grad_prec* gx, grad_prec* gy, grad_prec* gz, VirialBuffer vir);

}

tinker::cfluxZeroPot
void cfluxZeroPot()

tinker::cfluxData
void cfluxData(RcOp)

tinker::alterchg
void alterchg()

tinker::dcflux
void dcflux(int vers, grad_prec *gx, grad_prec *gy, grad_prec *gz, VirialBuffer vir)

tinker::gy
grad_prec * gy
Gradient of valence terms; also works as total gradient array.

tinker::vir
virial_prec vir[9]
Total potential virial tensor.

tinker::gx
grad_prec * gx
Gradient of valence terms; also works as total gradient array.

tinker::gz
grad_prec * gz
Gradient of valence terms; also works as total gradient array.

tinker::VirialBuffer
VirialBufferTraits::type(* VirialBuffer)[VirialBufferTraits::value]
Definition: energybuffer.h:94

tinker::grad_prec
fixed grad_prec
Definition: precision.h:103

tinker::ResourceOperation
ResourceOperation
Definition: rcman.h:46

tinker
Definition: testrt.h:9