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basis set correction with cholesky works for hf
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@ -37,14 +37,6 @@ function run_sd() {
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eq $energy1 $1 $thresh
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}
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@test "O2 CAS" {
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qp set_file o2_cas.gms.ezfio
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qp set_mo_class -c "[1-2]" -a "[3-10]" -d "[11-46]"
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run -149.72435425 3.e-4 10000
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qp set_mo_class -c "[1-2]" -a "[3-10]" -v "[11-46]"
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run_md -0.1160222327 1.e-6
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}
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@test "LiF RHF" {
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qp set_file lif.ezfio
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@ -115,9 +115,6 @@ rm -rf $EZFIO
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run hco.ezfio -113.1841002944744
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}
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@test "HBO" { # 0.805600 1.4543s
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run hbo.ezfio -100.018582259096
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}
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@test "H2S" { # 1.655600 4.21402s
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run h2s.ezfio -398.6944130421982
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@ -127,9 +124,6 @@ rm -rf $EZFIO
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run h3coh.ezfio -114.9865030596373
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}
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@test "H2O" { # 1.811100 1.84387s
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run h2o.ezfio -0.760270218692179E+02
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}
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@test "H2O2" { # 2.217000 8.50267s
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run h2o2.ezfio -150.7806608469964
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@ -187,13 +181,6 @@ rm -rf $EZFIO
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run oh.ezfio -75.42025413469165
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}
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@test "[Cu(NH3)4]2+" { # 59.610100 4.18766m
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[[ -n $TRAVIS ]] && skip
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qp set_file cu_nh3_4_2plus.ezfio
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qp set scf_utils thresh_scf 1.e-10
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run cu_nh3_4_2plus.ezfio -1862.97590358903
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}
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@test "SO2" { # 71.894900 3.22567m
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[[ -n $TRAVIS ]] && skip
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run so2.ezfio -41.55800401346361
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@ -114,3 +114,48 @@ BEGIN_PROVIDER [double precision, basis_mos_in_r_array, (n_basis_orb,n_points_fi
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enddo
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enddo
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END_PROVIDER
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! BEGIN_PROVIDER [integer, n_docc_val_orb_for_cas]
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!&BEGIN_PROVIDER [integer, n_max_docc_val_orb_for_cas]
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! implicit none
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! BEGIN_DOC
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! ! Number of DOUBLY OCCUPIED VALENCE ORBITALS for the CAS wave function
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! !
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! ! This determines the size of the space \mathcal{A} of Eqs. (15-16) of Phys.Chem.Lett.2019, 10, 2931 2937
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! END_DOC
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! integer :: i
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! n_docc_val_orb_for_cas = 0
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! ! You browse the BETA ELECTRONS and check if its not a CORE ORBITAL
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! do i = 1, elec_beta_num
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! if( trim(mo_class(i))=="Inactive" &
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! .or. trim(mo_class(i))=="Active" &
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! .or. trim(mo_class(i))=="Virtual" )then
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! n_docc_val_orb_for_cas +=1
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! endif
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! enddo
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! n_max_docc_val_orb_for_cas = maxval(n_docc_val_orb_for_cas)
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!
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!END_PROVIDER
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!
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!BEGIN_PROVIDER [integer, list_doc_valence_orb_for_cas, (n_max_docc_val_orb_for_cas)]
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! implicit none
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! BEGIN_DOC
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! ! List of OCCUPIED valence orbitals for each spin to build the f_{HF}(r_1,r_2) function
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! !
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! ! This corresponds to ALL OCCUPIED orbitals in the HF wave function, except those defined as "core"
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! !
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! ! This determines the space \mathcal{A} of Eqs. (15-16) of Phys.Chem.Lett.2019, 10, 2931 2937
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! END_DOC
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! j = 0
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! ! You browse the BETA ELECTRONS and check if its not a CORE ORBITAL
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! do i = 1, elec_beta_num
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! if( trim(mo_class(i))=="Inactive" &
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! .or. trim(mo_class(i))=="Active" &
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! .or. trim(mo_class(i))=="Virtual" )then
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! j +=1
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! list_doc_valence_orb_for_cas(j) = i
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! endif
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! enddo
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!
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!END_PROVIDER
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@ -1,4 +1,4 @@
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BEGIN_PROVIDER [integer, list_couple_orb_r1, (2,n_couple_orb_r1)]
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BEGIN_PROVIDER [integer, list_couple_hf_orb_r1, (2,n_couple_orb_r1)]
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implicit none
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integer :: ii,i,mm,m,itmp
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itmp = 0
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@ -7,14 +7,14 @@ BEGIN_PROVIDER [integer, list_couple_orb_r1, (2,n_couple_orb_r1)]
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do mm = 1, n_basis_orb ! electron 1
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m = list_basis(mm)
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itmp += 1
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list_couple_orb_r1(1,itmp) = i
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list_couple_orb_r1(2,itmp) = m
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list_couple_hf_orb_r1(1,itmp) = i
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list_couple_hf_orb_r1(2,itmp) = m
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [integer, list_couple_orb_r2, (2,n_couple_orb_r2)]
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BEGIN_PROVIDER [integer, list_couple_hf_orb_r2, (2,n_couple_orb_r2)]
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implicit none
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integer :: ii,i,mm,m,itmp
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itmp = 0
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@ -23,8 +23,8 @@ BEGIN_PROVIDER [integer, list_couple_orb_r2, (2,n_couple_orb_r2)]
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do mm = 1, n_basis_orb ! electron 1
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m = list_basis(mm)
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itmp += 1
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list_couple_orb_r2(1,itmp) = i
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list_couple_orb_r2(2,itmp) = m
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list_couple_hf_orb_r2(1,itmp) = i
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list_couple_hf_orb_r2(2,itmp) = m
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enddo
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enddo
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END_PROVIDER
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@ -87,31 +87,6 @@ BEGIN_PROVIDER [ double precision, mos_times_cholesky_r1, (cholesky_mo_num,n_poi
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enddo
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call get_AB_prod(mo_chol_r1,cholesky_mo_num,n_couple_orb_r1,mos_ib_r1,n_points_final_grid,mos_times_cholesky_r1)
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allocate(test(cholesky_mo_num,n_points_final_grid))
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test = 0.d0
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do ipoint = 1, n_points_final_grid
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do itmp = 1, n_couple_orb_r1
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i = list_couple_orb_r1(1,itmp)
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m = list_couple_orb_r1(2,itmp)
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mo_i_r1 = mos_in_r_array_omp(i,ipoint)
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mo_b_r1 = mos_in_r_array_omp(m,ipoint)
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do mm = 1, cholesky_mo_num
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test(mm,ipoint) += mo_i_r1 * mo_b_r1 * mo_chol_r1(mm,itmp)
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enddo
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enddo
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enddo
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double precision :: accu
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accu = 0.d0
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do ipoint = 1, n_points_final_grid
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do mm = 1, cholesky_mo_num
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accu += dabs(mos_times_cholesky_r1(mm,ipoint) - test(mm,ipoint) )
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if(dabs(mos_times_cholesky_r1(mm,ipoint) - test(mm,ipoint)).gt.1.d-10)then
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print*,'problem ! ',dabs(mos_times_cholesky_r1(mm,ipoint) - test(mm,ipoint)) &
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, mos_times_cholesky_r1(mm,ipoint) , test(mm,ipoint)
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endif
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enddo
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enddo
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print*,'accu = ',accu
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END_PROVIDER
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@ -157,53 +132,72 @@ BEGIN_PROVIDER [ double precision, mos_times_cholesky_r2, (cholesky_mo_num,n_poi
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enddo
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call get_AB_prod(mo_chol_r2,cholesky_mo_num,n_couple_orb_r2,mos_ib_r2,n_points_final_grid,mos_times_cholesky_r2)
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allocate(test(cholesky_mo_num,n_points_final_grid))
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test = 0.d0
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do ipoint = 1, n_points_final_grid
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do itmp = 1, n_couple_orb_r2
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i = list_couple_orb_r2(1,itmp)
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m = list_couple_orb_r2(2,itmp)
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mo_i_r2 = mos_in_r_array_omp(i,ipoint)
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mo_b_r2 = mos_in_r_array_omp(m,ipoint)
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do mm = 1, cholesky_mo_num
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test(mm,ipoint) += mo_i_r2 * mo_b_r2 * mo_chol_r2(mm,itmp)
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enddo
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enddo
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enddo
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double precision :: accu
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accu = 0.d0
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do ipoint = 1, n_points_final_grid
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do mm = 1, cholesky_mo_num
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accu += dabs(mos_times_cholesky_r2(mm,ipoint) - test(mm,ipoint) )
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if(dabs(mos_times_cholesky_r2(mm,ipoint) - test(mm,ipoint)).gt.1.d-10)then
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print*,'problem ! ',dabs(mos_times_cholesky_r2(mm,ipoint) - test(mm,ipoint)) &
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, mos_times_cholesky_r2(mm,ipoint) , test(mm,ipoint)
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endif
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enddo
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enddo
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print*,'accu = ',accu
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, f_hf_cholesky, (n_points_final_grid)]
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implicit none
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integer :: ipoint
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integer :: ipoint,m,k
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!!f(R) = \sum_{I} \sum_{J} Phi_I(R) Phi_J(R) V_IJ
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!! = \sum_{I}\sum_{J}\sum_A Phi_I(R) Phi_J(R) V_AI V_AJ
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!! = \sum_A \sum_{I}Phi_I(R)V_AI \sum_{J}V_AJ Phi_J(R)
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!! = \sum_A V_AR G_AR
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!! V_AR = \sum_{I}Phi_IR V_AI = \sum_{I}Phi^t_RI V_AI
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double precision :: u_dot_v
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do ipoint = 1, n_points_final_grid
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f_hf_cholesky(ipoint) = 2.D0 * u_dot_v(mos_times_cholesky_r2(1,ipoint),mos_times_cholesky_r1(1,ipoint),cholesky_mo_num)
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enddo
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double precision :: u_dot_v,wall0,wall1
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if(elec_alpha_num == elec_beta_num)then
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provide mos_times_cholesky_r1
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print*,'providing f_hf_cholesky ...'
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call wall_time(wall0)
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!$OMP PARALLEL DO &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint,m) &
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!$OMP ShARED (mos_times_cholesky_r1,cholesky_mo_num,f_hf_cholesky,n_points_final_grid)
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do ipoint = 1, n_points_final_grid
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f_hf_cholesky(ipoint) = 0.d0
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do m = 1, cholesky_mo_num
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f_hf_cholesky(ipoint) = f_hf_cholesky(ipoint) + &
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mos_times_cholesky_r1(m,ipoint) * mos_times_cholesky_r1(m,ipoint)
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enddo
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f_hf_cholesky(ipoint) *= 2.D0
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enddo
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!$OMP END PARALLEL DO
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call wall_time(wall1)
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print*,'Time to provide f_hf_cholesky = ',wall1-wall0
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free mos_times_cholesky_r1
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else
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provide mos_times_cholesky_r2 mos_times_cholesky_r1
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!$OMP PARALLEL DO &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint,m) &
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!$OMP ShARED (mos_times_cholesky_r2,mos_times_cholesky_r1,cholesky_mo_num,f_hf_cholesky,n_points_final_grid)
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do ipoint = 1, n_points_final_grid
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f_hf_cholesky(ipoint) = 0.D0
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do m = 1, cholesky_mo_num
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f_hf_cholesky(ipoint) = f_hf_cholesky(ipoint) + &
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mos_times_cholesky_r2(m,ipoint)*mos_times_cholesky_r1(m,ipoint)
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enddo
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f_hf_cholesky(ipoint) *= 2.D0
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enddo
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!$OMP END PARALLEL DO
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call wall_time(wall1)
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print*,'Time to provide f_hf_cholesky = ',wall1-wall0
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free mos_times_cholesky_r2 mos_times_cholesky_r1
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endif
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, on_top_hf_grid, (n_points_final_grid)]
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implicit none
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integer :: ipoint,i,ii
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double precision :: dm_a, dm_b
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double precision :: dm_a, dm_b,wall0,wall1
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print*,'providing on_top_hf_grid ...'
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provide mos_in_r_array_omp
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call wall_time(wall0)
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!$OMP PARALLEL DO &
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!$OMP DEFAULT (NONE) &
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!$OMP PRIVATE (ipoint,dm_a,dm_b,ii,i) &
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!$OMP ShARED (n_points_final_grid,n_occ_val_orb_for_hf,mos_in_r_array_omp,list_valence_orb_for_hf,on_top_hf_grid)
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do ipoint = 1, n_points_final_grid
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dm_a = 0.d0
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do ii = 1, n_occ_val_orb_for_hf(1)
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@ -217,5 +211,8 @@ BEGIN_PROVIDER [ double precision, on_top_hf_grid, (n_points_final_grid)]
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enddo
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on_top_hf_grid(ipoint) = 2.D0 * dm_a*dm_b
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enddo
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!$OMP END PARALLEL DO
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call wall_time(wall1)
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print*,'Time to provide on_top_hf_grid = ',wall1-wall0
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END_PROVIDER
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