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

a [1/2]

real* DftIntegratorBl_::a

Referenced by dft_integrate(), dft_integrator_bl_new(), XCDistributorGga< Matrix >::distribute(), XCDistributorGgaBlas::distribute(), integrate_density_and_energy(), xcCallbackGgaU(), and xcCallbackLdaU().

a [2/2]

real(* DftIntegratorBl_::a)[3]

atv

real* DftIntegratorBl_::atv

Referenced by dft_integrate(), dft_integrator_bl_free(), dft_integrator_bl_new(), XCDistributorGga< Matrix >::distribute(), XCDistributorGgaBlas::distribute(), XCDistributorGgaU< Matrix >::distribute(), XCDistributorLda< Matrix >::distribute(), XCDistributorLdaBlas::distribute(), integrate_density_and_energy(), lin_resp_cb_b_gga(), and lin_resp_cb_b_lda().

b [1/2]

real * DftIntegratorBl_::b

Referenced by dft_integrator_bl_new(), xcCallbackGgaU(), and xcCallbackLdaU().

b [2/2]

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

bas_bl_cnt

int DftIntegratorBl_::bas_bl_cnt[8]

Referenced by compute_grid_thread_func(), dft_integrate(), XCDistributorGga< Matrix >::distribute(), XCDistributorGgaBlas::distribute(), XCDistributorGgaU< Matrix >::distribute(), XCDistributorLda< Matrix >::distribute(), XCDistributorLdaBlas::distribute(), integrate_density_and_energy(), lin_resp_cb_b_gga(), and lin_resp_cb_b_lda().

basblocks

int(* DftIntegratorBl_::basblocks)[2]

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

coor

real(* DftIntegratorBl_::coor)[3]

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

curr_point

int DftIntegratorBl_::curr_point

Referenced by callbackGga(), callbackLda(), dft_integrate(), integrate_density_and_energy(), lin_resp_cb_b_gga(), lin_resp_cb_b_lda(), xcCallbackGgaR(), xcCallbackGgaU(), xcCallbackLdaR(), and xcCallbackLdaU().

curr_weight

real DftIntegratorBl_::curr_weight

dfthri

real DftIntegratorBl_::dfthri

Referenced by dft_integrator_bl_new().

dogga

int DftIntegratorBl_::dogga

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

[union]

union { ... } DftIntegratorBl_::g

Referenced by callbackGga(), dft_integrate(), dft_integrator_bl_free(), dft_integrator_bl_new(), XCDistributorGga< Matrix >::distribute(), XCDistributorGgaBlas::distribute(), integrate_density_and_energy(), lin_resp_cb_b_gga(), xcCallbackGgaR(), and xcCallbackGgaU().

grad

real(* DftIntegratorBl_::grad)[3]

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

[struct]

struct { ... } DftIntegratorBl_::ho

Referenced by dft_integrator_bl_new(), xcCallbackGgaU(), and xcCallbackLdaU().

london_off

int DftIntegratorBl_::london_off

Referenced by dft_integrator_bl_new().

nbast

int DftIntegratorBl_::nbast

Referenced by dft_integrator_bl_new(), XCDistributorGga< Matrix >::distribute(), XCDistributorGgaBlas::distribute(), XCDistributorGgaU< Matrix >::distribute(), and XCDistributorLdaBlas::distribute().

ndmat

int DftIntegratorBl_::ndmat

Referenced by dft_integrator_bl_new().

needgb

int DftIntegratorBl_::needgb

Referenced by dft_integrator_bl_new().

needlap

int DftIntegratorBl_::needlap

Referenced by dft_integrator_bl_new().

nsym

int DftIntegratorBl_::nsym

Referenced by dft_integrator_bl_new(), XCDistributorGgaBlas::distribute(), XCDistributorGgaU< Matrix >::distribute(), XCDistributorLdaBlas::distribute(), lin_resp_cb_b_gga(), and lin_resp_cb_b_lda().

ntypso

int DftIntegratorBl_::ntypso

Referenced by callbackGga(), callbackLda(), dft_integrator_bl_new(), xcCallbackGgaR(), xcCallbackGgaU(), xcCallbackLdaR(), and xcCallbackLdaU().

[union]

union { ... } DftIntegratorBl_::r

Referenced by callbackGga(), callbackLda(), dft_integrate(), dft_integrator_bl_free(), dft_integrator_bl_new(), integrate_density_and_energy(), lin_resp_cb_b_gga(), lin_resp_cb_b_lda(), xcCallbackGgaR(), xcCallbackGgaU(), xcCallbackLdaR(), and xcCallbackLdaU().

[struct]

struct { ... } DftIntegratorBl_::rad

Referenced by dft_integrate(), dft_integrator_bl_new(), XCDistributorGga< Matrix >::distribute(), XCDistributorGgaBlas::distribute(), integrate_density_and_energy(), and xcCallbackGgaU().

rho

real* DftIntegratorBl_::rho

Referenced by callbackGga(), callbackLda(), dft_integrate(), dft_integrator_bl_free(), dft_integrator_bl_new(), integrate_density_and_energy(), lin_resp_cb_b_gga(), lin_resp_cb_b_lda(), xcCallbackGgaR(), and xcCallbackLdaR().

shl_bl_cnt

int DftIntegratorBl_::shl_bl_cnt

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

shlblocks

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().

tgrad

real DftIntegratorBl_::tgrad[3]

weight

real* DftIntegratorBl_::weight

Referenced by callbackGga(), callbackLda(), dft_integrate(), dft_integrator_bl_free(), dft_integrator_bl_new(), integrate_density_and_energy(), lin_resp_cb_b_gga(), lin_resp_cb_b_lda(), xcCallbackGgaR(), xcCallbackGgaU(), xcCallbackLdaR(), and xcCallbackLdaU().

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

• source/dft/integrator.h