DftIntegratorBl_ Struct Reference

#include <integrator.h>

Public Attributes
real(*	coor )[3]
real *	weight
real *	atv
real	dfthri
int	nsym
int	shl_bl_cnt
int	bas_bl_cnt [8]
int(*	shlblocks )[2]
int(*	basblocks )[2]
int	ntypso
int	london_off
int	ndmat
int	nbast
union {
real *   rho
struct {
real *   a
real *   b
}   ho
}	r
union {
real(*   grad )[3]
struct {
real(*   a )[3]
real((*   b )[3]
}   rad
}	g
real	tgrad [3]
int	curr_point
real	curr_weight
int	dogga
int	needlap
int	needgb

Member Data Documentation

real* DftIntegratorBl_::a

real(* DftIntegratorBl_::a)[3]

real* DftIntegratorBl_::atv

Referenced by dft_integrate(), dft_integrator_bl_free(), dft_integrator_bl_new(), XCDistributorLdaBlas::distribute(), XCDistributorGgaBlas::distribute(), hessianCb(), integrate_density_and_energy(), lin_resp_cb_b_gga(), and lin_resp_cb_b_lda().

real * DftIntegratorBl_::b

real((* DftIntegratorBl_::b)[3]

int DftIntegratorBl_::bas_bl_cnt[8]

Referenced by compute_grid_thread_func(), dft_integrate(), XCDistributorLdaBlas::distribute(), XCDistributorGgaBlas::distribute(), hessianCb(), integrate_density_and_energy(), and lin_resp_cb_b_lda().

int(* DftIntegratorBl_::basblocks)[2]

Referenced by compute_grid_thread_func(), dft_integrate(), dft_integrator_bl_free(), dft_integrator_bl_new(), integrate_density_and_energy(), and lin_resp_cb_b_lda().

real(* DftIntegratorBl_::coor)[3]

Referenced by dft_integrate(), dft_integrator_bl_free(), dft_integrator_bl_new(), and integrate_density_and_energy().

int DftIntegratorBl_::curr_point

Referenced by callbackGga(), callbackLda(), dft_integrate(), hessianCb(), integrate_density_and_energy(), and lin_resp_cb_b_lda().

real DftIntegratorBl_::curr_weight

real DftIntegratorBl_::dfthri

Referenced by dft_integrator_bl_new().

int DftIntegratorBl_::dogga

Referenced by dft_integrate(), dft_integrator_bl_new(), and integrate_density_and_energy().

union { ... } DftIntegratorBl_::g

Referenced by callbackGga(), dft_integrate(), dft_integrator_bl_free(), dft_integrator_bl_new(), XCDistributorGgaBlas::distribute(), and integrate_density_and_energy().

real(* DftIntegratorBl_::grad)[3]

Referenced by callbackGga(), dft_integrator_bl_free(), and dft_integrator_bl_new().

struct { ... } DftIntegratorBl_::ho

Referenced by dft_integrator_bl_new().

int DftIntegratorBl_::london_off

Referenced by dft_integrator_bl_new().

int DftIntegratorBl_::nbast

Referenced by dft_integrator_bl_new(), XCDistributorLdaBlas::distribute(), XCDistributorGgaBlas::distribute(), and hessianCb().

int DftIntegratorBl_::ndmat

Referenced by dft_integrator_bl_new().

int DftIntegratorBl_::needgb

Referenced by dft_integrator_bl_new().

int DftIntegratorBl_::needlap

Referenced by dft_integrator_bl_new().

int DftIntegratorBl_::nsym

Referenced by dft_integrator_bl_new(), XCDistributorLdaBlas::distribute(), XCDistributorGgaBlas::distribute(), and lin_resp_cb_b_lda().

int DftIntegratorBl_::ntypso

Referenced by callbackGga(), callbackLda(), and dft_integrator_bl_new().

union { ... } DftIntegratorBl_::r

Referenced by callbackGga(), callbackLda(), dft_integrate(), dft_integrator_bl_free(), dft_integrator_bl_new(), hessianCb(), integrate_density_and_energy(), and lin_resp_cb_b_lda().

struct { ... } DftIntegratorBl_::rad

Referenced by dft_integrate(), dft_integrator_bl_new(), XCDistributorGgaBlas::distribute(), and integrate_density_and_energy().

real* DftIntegratorBl_::rho

Referenced by callbackGga(), callbackLda(), dft_integrate(), dft_integrator_bl_free(), dft_integrator_bl_new(), hessianCb(), integrate_density_and_energy(), and lin_resp_cb_b_lda().

int DftIntegratorBl_::shl_bl_cnt

Referenced by compute_grid_thread_func(), dft_integrate(), integrate_density_and_energy(), and lin_resp_cb_b_lda().

int(* DftIntegratorBl_::shlblocks)[2]

Referenced by compute_grid_thread_func(), dft_integrate(), dft_integrator_bl_free(), dft_integrator_bl_new(), and integrate_density_and_energy().

real DftIntegratorBl_::tgrad[3]

real* DftIntegratorBl_::weight

Referenced by callbackGga(), callbackLda(), dft_integrate(), dft_integrator_bl_free(), dft_integrator_bl_new(), hessianCb(), integrate_density_and_energy(), and lin_resp_cb_b_lda().

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The documentation for this struct was generated from the following file:

• source/dft/integrator.h