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adapted rs_ks_scf

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This commit is contained in:
eginer 2025-04-03 17:31:08 +02:00
parent 160468e99f
commit 29603f9d91
7 changed files with 31 additions and 84 deletions
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14
plugins/local/fci_tc_bi/fci_tc_bi_ortho.irp.f
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@ -45,10 +45,22 @@ program fci_tc_bi
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
pruning = -1.d0
touch pruning
call write_int(6, my_n_pt_r_grid, 'radial external grid over')
call write_int(6, my_n_pt_a_grid, 'angular external grid over')
if(tc_integ_type .eq. "numeric") then
my_extra_grid_becke = .True.
PROVIDE tc_grid2_a tc_grid2_r
my_n_pt_r_extra_grid = tc_grid2_r
my_n_pt_a_extra_grid = tc_grid2_a
touch my_extra_grid_becke my_n_pt_r_extra_grid my_n_pt_a_extra_grid
call write_int(6, my_n_pt_r_extra_grid, 'radial internal grid over')
call write_int(6, my_n_pt_a_extra_grid, 'angular internal grid over')
endif
! pt2_relative_error = 0.01d0
! touch pt2_relative_error

4
plugins/local/tc_bi_ortho/diagonalize_tc_h.irp.f
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@ -17,6 +17,10 @@ program tc_bi_ortho
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
pruning = -1.d0
touch pruning
call write_int(6, my_n_pt_r_grid, 'radial external grid over')
call write_int(6, my_n_pt_a_grid, 'angular external grid over')
if(tc_integ_type .eq. "numeric") then
my_extra_grid_becke = .True.
PROVIDE tc_grid2_a tc_grid2_r

4
plugins/local/tc_scf/tc_scf.irp.f
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@ -8,12 +8,14 @@ program tc_scf
implicit none
my_grid_becke = .True.
my_grid_becke = .True.
PROVIDE tc_grid1_a tc_grid1_r
my_n_pt_r_grid = tc_grid1_r
my_n_pt_a_grid = tc_grid1_a
touch my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
pruning = -1.d0
touch pruning
call write_int(6, my_n_pt_r_grid, 'radial external grid over')
call write_int(6, my_n_pt_a_grid, 'angular external grid over')

1
scripts/qp_cipsi_rsh_mu_of_r
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@ -1 +0,0 @@
/home/scemama/qp2/plugins/qp_plugins_lct/stable/rsdft_cipsi/qp_cipsi_rsh_mu_of_r

1
src/ao_two_e_ints/routines_save_integrals_erf.irp.f
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@ -14,5 +14,6 @@ subroutine save_erf_two_e_ints_ao_into_ints_ao
call ezfio_set_work_empty(.False.)
call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_erf_map)
call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
call ezfio_set_ao_two_e_ints_do_ao_cholesky('Read')
end

10
src/dft_one_e/effective_pot.irp.f
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@ -30,6 +30,16 @@
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, ref_vhxc]
implicit none
integer :: i
do i = 1, elec_beta_num
ref_vhxc += effective_one_e_potential(i,i,1)*2.d0
enddo
do i = elec_beta_num+1, elec_beta_num
ref_vhxc += effective_one_e_potential(i,i,1)*1.d0
enddo
END_PROVIDER
BEGIN_PROVIDER [double precision, effective_one_e_potential_sa, (mo_num, mo_num)]
&BEGIN_PROVIDER [double precision, effective_one_e_potential_without_kin_sa, (mo_num, mo_num)]

81
src/kohn_sham_rs/fock_matrix_rs_ks.irp.f
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@ -18,86 +18,6 @@
ao_two_e_integral_alpha = 0.d0
ao_two_e_integral_beta = 0.d0
if (do_direct_integrals) then
!$OMP PARALLEL DEFAULT(NONE) &
!$OMP PRIVATE(i,j,l,k1,k,integral,ii,jj,kk,ll,i8,keys,values,p,q,r,s,i0,j0,k0,l0, &
!$OMP ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp, c0, c1, c2, &
!$OMP local_threshold)&
!$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,&
!$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, &
!$OMP ao_two_e_integral_alpha, ao_two_e_integral_beta)
allocate(keys(1), values(1))
allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
ao_two_e_integral_beta_tmp(ao_num,ao_num))
ao_two_e_integral_alpha_tmp = 0.d0
ao_two_e_integral_beta_tmp = 0.d0
q = ao_num*ao_num*ao_num*ao_num
!$OMP DO SCHEDULE(dynamic)
do p=1_8,q
call two_e_integrals_index_reverse(kk,ii,ll,jj,p)
if ( (kk(1)>ao_num).or. &
(ii(1)>ao_num).or. &
(jj(1)>ao_num).or. &
(ll(1)>ao_num) ) then
cycle
endif
k = kk(1)
i = ii(1)
l = ll(1)
j = jj(1)
logical, external :: ao_two_e_integral_zero
if (ao_two_e_integral_zero(i,k,j,l)) then
cycle
endif
local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j)
if (local_threshold < ao_integrals_threshold) then
cycle
endif
i0 = i
j0 = j
k0 = k
l0 = l
values(1) = 0.d0
local_threshold = ao_integrals_threshold/local_threshold
do k2=1,8
if (kk(k2)==0) then
cycle
endif
i = ii(k2)
j = jj(k2)
k = kk(k2)
l = ll(k2)
c0 = SCF_density_matrix_ao_alpha(k,l)+SCF_density_matrix_ao_beta(k,l)
c1 = SCF_density_matrix_ao_alpha(k,i)
c2 = SCF_density_matrix_ao_beta(k,i)
if ( dabs(c0)+dabs(c1)+dabs(c2) < local_threshold) then
cycle
endif
if (values(1) == 0.d0) then
values(1) = ao_two_e_integral(k0,l0,i0,j0)
endif
integral = c0 * values(1)
ao_two_e_integral_alpha_tmp(i,j) += integral
ao_two_e_integral_beta_tmp (i,j) += integral
integral = values(1)
ao_two_e_integral_alpha_tmp(l,j) -= c1 * integral
ao_two_e_integral_beta_tmp (l,j) -= c2 * integral
enddo
enddo
!$OMP END DO NOWAIT
!$OMP CRITICAL
ao_two_e_integral_alpha += ao_two_e_integral_alpha_tmp
!$OMP END CRITICAL
!$OMP CRITICAL
ao_two_e_integral_beta += ao_two_e_integral_beta_tmp
!$OMP END CRITICAL
deallocate(keys,values,ao_two_e_integral_alpha_tmp,ao_two_e_integral_beta_tmp)
!$OMP END PARALLEL
else
PROVIDE ao_two_e_integrals_in_map
PROVIDE ao_two_e_integrals_erf_in_map
@ -201,7 +121,6 @@
deallocate(keys_erf,values_erf)
!$OMP END PARALLEL
endif
END_PROVIDER