mp2_types::mp2_type Type Reference

Data Fields
integer	method = mp2_method_none
type(mp2_laplace_type)	ri_laplace = mp2_laplace_type()
type(mp2_direct_type)	direct_canonical = mp2_direct_type()
type(libint_potential_type)	potential_parameter = libint_potential_type()
type(mp2_gpw_r3d_rs_type)	mp2_gpw = mp2_gpw_r3d_rs_type()
type(ri_mp2_type)	ri_mp2 = ri_mp2_type()
type(ri_rpa_type)	ri_rpa = ri_rpa_type()
type(ri_rpa_im_time_type)	ri_rpa_im_time = ri_rpa_im_time_type(Eigenval_Gamma=NULL(), wkp_V=NULL(), starts_array_mc_RI=NULL(), ends_array_mc_RI=NULL(), starts_array_mc_block_RI=NULL(), ends_array_mc_block_RI=NULL(), starts_array_mc=NULL(), ends_array_mc=NULL(), starts_array_mc_block=NULL(), ends_array_mc_block=NULL())
type(ri_g0w0_type)	ri_g0w0 = ri_g0w0_type(vec_Sigma_x_minus_vxc_gw=NULL(), xkp_special_kp=NULL(), matrix_sigma_x_minus_vxc=NULL(), matrix_ks=NULL())
type(ri_basis_opt)	ri_opt_param = ri_basis_opt(RI_nset_per_l=NULL())
type(grad_util)	ri_grad = grad_util(operator_half=NULL(), PQ_half=NULL(), Gamma_PQ=NULL(), Gamma_PQ_2=NULL(), G_P_ia=NULL(), mo_coeff_o=NULL(), mo_coeff_v=NULL(), P_mo=NULL(), W_mo=NULL(), L_jb=NULL())
real(kind=dp)	mp2_memory = 0.0_dp
real(kind=dp)	scale_s = 0.0_dp
real(kind=dp)	scale_t = 0.0_dp
integer	mp2_num_proc = 0
integer	block_size_row = 0
integer	block_size_col = 0
logical	calc_pq_cond_num = .FALSE.
logical	hf_fail = .FALSE.
logical	p_screen = .FALSE.
logical	not_last_hfx = .FALSE.
logical	do_im_time = .FALSE.
integer	eri_method = eri_default
type(cp_eri_mme_param), pointer	eri_mme_param => NULL()
integer, dimension(:), pointer	eri_blksize => NULL()
logical	do_svd = .FALSE.
real(kind=dp)	eps_range = 0.0_dp
type(libint_potential_type)	ri_metric = libint_potential_type()
type(c_ptr)	local_gemm_ctx = C_NULL_PTR
real(dp)	e_gap = 0.0_dp
real(dp)	e_range = 0.0_dp

Detailed Description

Definition at line 317 of file mp2_types.F.

Field Documentation

method

integer mp2_types::mp2_type::method = mp2_method_none

Definition at line 318 of file mp2_types.F.

ri_laplace

type(mp2_laplace_type) mp2_types::mp2_type::ri_laplace = mp2_laplace_type()

Definition at line 319 of file mp2_types.F.

direct_canonical

type(mp2_direct_type) mp2_types::mp2_type::direct_canonical = mp2_direct_type()

Definition at line 320 of file mp2_types.F.

potential_parameter

type(libint_potential_type) mp2_types::mp2_type::potential_parameter = libint_potential_type()

Definition at line 321 of file mp2_types.F.

mp2_gpw

type(mp2_gpw_r3d_rs_type) mp2_types::mp2_type::mp2_gpw = mp2_gpw_r3d_rs_type()

Definition at line 322 of file mp2_types.F.

ri_mp2

type(ri_mp2_type) mp2_types::mp2_type::ri_mp2 = ri_mp2_type()

Definition at line 323 of file mp2_types.F.

ri_rpa

type(ri_rpa_type) mp2_types::mp2_type::ri_rpa = ri_rpa_type()

Definition at line 324 of file mp2_types.F.

ri_rpa_im_time

type(ri_rpa_im_time_type) mp2_types::mp2_type::ri_rpa_im_time = ri_rpa_im_time_type(Eigenval_Gamma=NULL(), wkp_V=NULL(), starts_array_mc_RI=NULL(), ends_array_mc_RI=NULL(), starts_array_mc_block_RI=NULL(), ends_array_mc_block_RI=NULL(), starts_array_mc=NULL(), ends_array_mc=NULL(), starts_array_mc_block=NULL(), ends_array_mc_block=NULL())

Definition at line 327 of file mp2_types.F.

ri_g0w0

type(ri_g0w0_type) mp2_types::mp2_type::ri_g0w0 = ri_g0w0_type(vec_Sigma_x_minus_vxc_gw=NULL(), xkp_special_kp=NULL(), matrix_sigma_x_minus_vxc=NULL(), matrix_ks=NULL())

Definition at line 336 of file mp2_types.F.

ri_opt_param

type(ri_basis_opt) mp2_types::mp2_type::ri_opt_param = ri_basis_opt(RI_nset_per_l=NULL())

Definition at line 340 of file mp2_types.F.

ri_grad

type(grad_util) mp2_types::mp2_type::ri_grad = grad_util(operator_half=NULL(), PQ_half=NULL(), Gamma_PQ=NULL(), Gamma_PQ_2=NULL(), G_P_ia=NULL(), mo_coeff_o=NULL(), mo_coeff_v=NULL(), P_mo=NULL(), W_mo=NULL(), L_jb=NULL())

Definition at line 341 of file mp2_types.F.

mp2_memory

real(kind=dp) mp2_types::mp2_type::mp2_memory = 0.0_dp

Definition at line 355 of file mp2_types.F.

scale_s

real(kind=dp) mp2_types::mp2_type::scale_s = 0.0_dp

Definition at line 355 of file mp2_types.F.

scale_t

real(kind=dp) mp2_types::mp2_type::scale_t = 0.0_dp

Definition at line 355 of file mp2_types.F.

mp2_num_proc

integer mp2_types::mp2_type::mp2_num_proc = 0

Definition at line 358 of file mp2_types.F.

block_size_row

integer mp2_types::mp2_type::block_size_row = 0

Definition at line 359 of file mp2_types.F.

block_size_col

integer mp2_types::mp2_type::block_size_col = 0

Definition at line 360 of file mp2_types.F.

calc_pq_cond_num

logical mp2_types::mp2_type::calc_pq_cond_num = .FALSE.

Definition at line 361 of file mp2_types.F.

hf_fail

logical mp2_types::mp2_type::hf_fail = .FALSE.

Definition at line 362 of file mp2_types.F.

p_screen

logical mp2_types::mp2_type::p_screen = .FALSE.

Definition at line 363 of file mp2_types.F.

not_last_hfx

logical mp2_types::mp2_type::not_last_hfx = .FALSE.

Definition at line 364 of file mp2_types.F.

do_im_time

logical mp2_types::mp2_type::do_im_time = .FALSE.

Definition at line 365 of file mp2_types.F.

eri_method

integer mp2_types::mp2_type::eri_method = eri_default

Definition at line 366 of file mp2_types.F.

eri_mme_param

type(cp_eri_mme_param), pointer mp2_types::mp2_type::eri_mme_param => NULL()

Definition at line 367 of file mp2_types.F.

eri_blksize

integer, dimension(:), pointer mp2_types::mp2_type::eri_blksize => NULL()

Definition at line 368 of file mp2_types.F.

do_svd

logical mp2_types::mp2_type::do_svd = .FALSE.

Definition at line 369 of file mp2_types.F.

eps_range

real(kind=dp) mp2_types::mp2_type::eps_range = 0.0_dp

Definition at line 370 of file mp2_types.F.

ri_metric

type(libint_potential_type) mp2_types::mp2_type::ri_metric = libint_potential_type()

Definition at line 371 of file mp2_types.F.

local_gemm_ctx

type(c_ptr) mp2_types::mp2_type::local_gemm_ctx = C_NULL_PTR

Definition at line 372 of file mp2_types.F.

e_gap

real(dp) mp2_types::mp2_type::e_gap = 0.0_dp

Definition at line 373 of file mp2_types.F.

e_range

real(dp) mp2_types::mp2_type::e_range = 0.0_dp

Definition at line 373 of file mp2_types.F.

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

• mp2_types.F