LCPQ/qp2
9
1
Fork 0
mirror of https://github.com/QuantumPackage/qp2.git synced 2024-11-20 04:12:21 +01:00
Code Releases Activity

removed stupid print in tc_keywords/EZFIO.cfg

Browse Source
This commit is contained in:
eginer 2024-05-23 10:02:46 +02:00
parent 3600c3c5ca
commit 70f8019960
2 changed files with 75 additions and 1 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

1
plugins/local/tc_keywords/EZFIO.cfg
View File

@ -273,4 +273,3 @@ type: logical
doc: If |true|, you duplicate the two-electron TC integrals with the transpose matrix. Acceleates the PT2.
interface: ezfio,provider,ocaml
default: False
>>>>>>> 8c4183cf6e38711b097df202d1f430b76823aeff

75
src/mu_of_r/f_hf_cholesky.irp.f
View File

@ -187,6 +187,81 @@ BEGIN_PROVIDER [ double precision, f_hf_cholesky, (n_points_final_grid)]
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, f_hf_sparse_cholesky, (n_points_final_grid)]
implicit none
integer :: ipoint,m,mm,i,ii,p
!!f(R) = \sum_{I} \sum_{J} Phi_I(R) Phi_J(R) V_IJ
!! = \sum_{I}\sum_{J}\sum_A Phi_I(R) Phi_J(R) V_AI V_AJ
!! = \sum_A \sum_{I}Phi_I(R)V_AI \sum_{J}V_AJ Phi_J(R)
!! = \sum_A V_AR G_AR
!! V_AR = \sum_{I}Phi_IR V_AI = \sum_{I}Phi^t_RI V_AI
double precision :: u_dot_v,wall0,wall1,accu_1, accu_2,mo_i_r1,mo_b_r1
if(elec_alpha_num == elec_beta_num)then
call wall_time(wall0)
! !$OMP PARALLEL DO &
! !$OMP DEFAULT (NONE) &
! !$OMP PRIVATE (ipoint,m) &
! !$OMP ShARED (mos_times_cholesky_r1,cholesky_mo_num,f_hf_sparse_cholesky,n_points_final_grid)
do ipoint = 1, n_points_final_grid
f_hf_sparse_cholesky(ipoint) = 0.d0
do p = 1, cholesky_mo_num
accu_1 = 0.d0
do ii = 1, n_occ_val_orb_for_hf(1)
i = list_valence_orb_for_hf(ii,1)
mo_i_r1 = mos_in_r_array_omp(i,ipoint)
do mm = 1, n_basis_orb ! electron 1
m = list_basis(mm)
mo_b_r1 = mos_in_r_array_omp(m,ipoint)
accu_1 += mo_i_r1 * mo_b_r1 * cholesky_mo(m,i,p)
enddo
enddo
f_hf_sparse_cholesky(ipoint) += accu_1 * accu_1
enddo
f_hf_sparse_cholesky(ipoint) *= 2.D0
enddo
! !$OMP END PARALLEL DO
call wall_time(wall1)
print*,'Time to provide f_hf_sparse_cholesky = ',wall1-wall0
else
call wall_time(wall0)
! !$OMP PARALLEL DO &
! !$OMP DEFAULT (NONE) &
! !$OMP PRIVATE (ipoint,m) &
! !$OMP ShARED (mos_times_cholesky_r1,cholesky_mo_num,f_hf_sparse_cholesky,n_points_final_grid)
do ipoint = 1, n_points_final_grid
f_hf_sparse_cholesky(ipoint) = 0.d0
do p = 1, cholesky_mo_num
accu_2 = 0.d0
do ii = 1, n_occ_val_orb_for_hf(2)
i = list_valence_orb_for_hf(ii,2)
mo_i_r1 = mos_in_r_array_omp(i,ipoint)
do mm = 1, n_basis_orb ! electron 1
m = list_basis(mm)
mo_b_r1 = mos_in_r_array_omp(m,ipoint)
accu_2 += mo_i_r1 * mo_b_r1 * cholesky_mo(m,i,p)
enddo
enddo
accu_1 = accu_2
do ii = n_occ_val_orb_for_hf(2)+1,n_occ_val_orb_for_hf(1)
i = list_valence_orb_for_hf(ii,1)
mo_i_r1 = mos_in_r_array_omp(i,ipoint)
do mm = 1, n_basis_orb ! electron 1
m = list_basis(mm)
mo_b_r1 = mos_in_r_array_omp(m,ipoint)
accu_1 += mo_i_r1 * mo_b_r1 * cholesky_mo(m,i,p)
enddo
enddo
f_hf_sparse_cholesky(ipoint) += accu_1 * accu_2
enddo
f_hf_sparse_cholesky(ipoint) *= 2.D0
enddo
! !$OMP END PARALLEL DO
call wall_time(wall1)
print*,'Time to provide f_hf_sparse_cholesky = ',wall1-wall0
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, on_top_hf_grid, (n_points_final_grid)]
implicit none
integer :: ipoint,i,ii