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https://github.com/QuantumPackage/qp2.git
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Working on fast integrals
This commit is contained in:
parent
932befb2bb
commit
0336738109
@ -1,6 +1,6 @@
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! -*- F90 -*-
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BEGIN_PROVIDER [logical, bavard]
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bavard=.true.
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! bavard=.false.
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! bavard=.true.
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bavard=.false.
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END_PROVIDER
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@ -4,8 +4,10 @@ program casscf
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! TODO : Put the documentation of the program here
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END_DOC
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no_vvvv_integrals = .True.
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no_ivvv_integrals = .True.
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no_vvv_integrals = .True.
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pt2_max = 0.02
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SOFT_TOUCH no_vvvv_integrals pt2_max
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SOFT_TOUCH no_vvvv_integrals no_vvv_integrals pt2_max
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call run
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end
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@ -32,16 +34,15 @@ subroutine run
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converged = dabs(energy_improvement) < thresh_scf
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pt2_max = dabs(energy_improvement / pt2_relative_error)
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call update_integrals
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mo_coef = NewOrbs
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call save_mos
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call map_deinit(mo_integrals_map)
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iteration += 1
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N_det = N_det/2
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psi_det = psi_det_sorted
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psi_coef = psi_coef_sorted
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read_wf = .True.
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FREE mo_integrals_map mo_two_e_integrals_in_map
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call map_deinit(mo_integrals_map)
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FREE mo_two_e_integrals_in_map mo_integrals_map
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SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef
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enddo
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@ -5,32 +5,12 @@ program print_2rdm
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!
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! useful to test the active part of the spin trace 2 rdms
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END_DOC
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no_vvvv_integrals = .True.
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read_wf = .True.
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touch read_wf
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touch read_wf no_vvvv_integrals
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call routine
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end
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subroutine routine
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integer :: i,j,k,l
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integer :: ii,jj,kk,ll
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double precision :: accu(4),twodm,thr,act_twodm2,integral,get_two_e_integral
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thr = 1.d-10
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accu = 0.d0
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do ll = 1, n_act_orb
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l = list_act(ll)
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do kk = 1, n_act_orb
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k = list_act(kk)
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do jj = 1, n_act_orb
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j = list_act(jj)
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do ii = 1, n_act_orb
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i = list_act(ii)
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integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
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accu(1) += act_two_rdm_spin_trace_mo(ii,jj,kk,ll) * integral
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enddo
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enddo
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enddo
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enddo
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print*,'accu = ',accu(1)
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print *, psi_energy_with_nucl_rep
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end
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@ -196,33 +196,36 @@ BEGIN_PROVIDER [real*8, one_ints_no, (mo_num,mo_num)]
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END_PROVIDER
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BEGIN_PROVIDER [ double precision, NatOrbsCI_mos, (mo_num, mo_num) ]
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implicit none
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BEGIN_DOC
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! Rotation matrix from current MOs to the CI natural MOs
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END_DOC
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integer :: p,q
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NatOrbsCI_mos(:,:) = 0.d0
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do q = 1,mo_num
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NatOrbsCI_mos(q,q) = 1.d0
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enddo
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do q = 1,n_act_orb
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do p = 1,n_act_orb
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NatOrbsCI_mos(list_act(p),list_act(q)) = natorbsCI(p,q)
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER [real*8, NatOrbsFCI, (ao_num,mo_num)]
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implicit none
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BEGIN_DOC
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! FCI natural orbitals
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END_DOC
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integer :: i,j, p, q
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real*8 :: d(n_act_orb)
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NatOrbsFCI(:,:)=mo_coef(:,:)
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do j=1,ao_num
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do p=1,n_act_orb
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d(p)=0.D0
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end do
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do p=1,n_act_orb
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do q=1,n_act_orb
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d(p)+=NatOrbsFCI(j,list_act(q))*natorbsCI(q,p)
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end do
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end do
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do p=1,n_act_orb
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NatOrbsFCI(j,list_act(p))=d(p)
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end do
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end do
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! call dgemm('N','T', ao_num,mo_num,mo_num,1.d0, &
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! NatOrbsFCI, size(NatOrbsFCI,1), &
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! Umat, size(Umat,1), 0.d0, &
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! NewOrbs, size(NewOrbs,1))
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call dgemm('N','N', ao_num,mo_num,mo_num,1.d0, &
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mo_coef, size(mo_coef,1), &
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NatOrbsCI_mos, size(NatOrbsCI_mos,1), 0.d0, &
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NatOrbsFCI, size(NatOrbsFCI,1))
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END_PROVIDER
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202
src/mo_two_e_ints/four_idx_novvvv.irp.f
Normal file
202
src/mo_two_e_ints/four_idx_novvvv.irp.f
Normal file
@ -0,0 +1,202 @@
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BEGIN_PROVIDER [ double precision, mo_coef_novirt, (ao_num,n_core_inact_act_orb) ]
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implicit none
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BEGIN_DOC
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! MO coefficients without virtual MOs
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END_DOC
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integer :: j,jj
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do j=1,n_core_inact_act_orb
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jj = list_core_inact_act(j)
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mo_coef_novirt(:,j) = mo_coef(:,jj)
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enddo
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END_PROVIDER
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subroutine ao_to_mo_novirt(A_ao,LDA_ao,A_mo,LDA_mo)
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implicit none
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BEGIN_DOC
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! Transform A from the |AO| basis to the |MO| basis excluding virtuals
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!
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! $C^\dagger.A_{ao}.C$
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END_DOC
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integer, intent(in) :: LDA_ao,LDA_mo
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double precision, intent(in) :: A_ao(LDA_ao,ao_num)
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double precision, intent(out) :: A_mo(LDA_mo,n_core_inact_act_orb)
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double precision, allocatable :: T(:,:)
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allocate ( T(ao_num,n_core_inact_act_orb) )
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!DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: T
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call dgemm('N','N', ao_num, n_core_inact_act_orb, ao_num, &
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1.d0, A_ao,LDA_ao, &
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mo_coef_novirt, size(mo_coef_novirt,1), &
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0.d0, T, size(T,1))
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call dgemm('T','N', n_core_inact_act_orb, n_core_inact_act_orb, ao_num,&
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1.d0, mo_coef_novirt,size(mo_coef_novirt,1), &
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T, ao_num, &
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0.d0, A_mo, size(A_mo,1))
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deallocate(T)
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end
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subroutine four_idx_novvvv
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use map_module
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implicit none
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BEGIN_DOC
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! Retransform MO integrals for next CAS-SCF step
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END_DOC
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integer :: i,j,k,l,n_integrals
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double precision, allocatable :: f(:,:,:), d(:,:), T(:,:,:,:)
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double precision, external :: get_ao_two_e_integral
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integer(key_kind), allocatable :: idx(:)
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real(integral_kind), allocatable :: values(:)
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integer :: p,q,r,s
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double precision, allocatable :: ijij(:), ijji(:), jqjs(:,:,:), jqrj(:,:,:)
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double precision :: c
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allocate (jqjs(mo_num,ao_num,ao_num), jqrj(mo_num,ao_num,ao_num))
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allocate( T(n_core_inact_act_orb,n_core_inact_act_orb,ao_num,ao_num) )
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!$OMP PARALLEL DEFAULT(NONE) &
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!$OMP SHARED(mo_num,ao_num,T,n_core_inact_act_orb, mo_coef_transp, &
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!$OMP mo_integrals_threshold,mo_coef,mo_integrals_map, &
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!$OMP list_core_inact_act,jqjs,jqrj,ao_integrals_map) &
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!$OMP PRIVATE(i,j,k,l,p,q,r,s,idx,values,n_integrals, &
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!$OMP f,d,c,ijij,ijji)
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allocate(f(ao_num,ao_num,ao_num), d(mo_num,mo_num), &
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idx(mo_num*mo_num), values(mo_num*mo_num) )
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allocate(ijij(mo_num), ijji(mo_num))
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! <aa|vv>
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!$OMP DO
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do s=1,ao_num
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T(:,:,:,s) = 0.d0
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jqjs(:,:,s) = 0.d0
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jqrj(:,:,s) = 0.d0
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enddo
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!$OMP END DO
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!$OMP DO
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do s=1,ao_num
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do r=1,ao_num
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do q=1,ao_num
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do p=1,r
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f(p,q,r) = get_ao_two_e_integral(p,q,r,s,ao_integrals_map)
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f(r,q,p) = f(p,q,r)
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enddo
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enddo
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enddo
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! f(p,q,r) = <pq|rs>
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do r=1,ao_num
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call ao_to_mo_novirt(f(1,1,r),size(f,1),T(1,1,r,s),size(T,1))
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enddo
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! T(i,j,p,q) = <ij|rs>
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! Diagonal
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do r=1,ao_num
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do q=1,ao_num
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do p=1,ao_num
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if (dabs(f(p,q,r)) >= mo_integrals_threshold) then
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do i=1,mo_num
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jqjs(i,q,s) = jqjs(i,q,s) + mo_coef_transp(i,p) * f(p,q,r) * mo_coef_transp(i,r)
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enddo
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endif
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP DO
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do s=1,ao_num
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do r=1,ao_num
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do q=1,r
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do p=1,ao_num
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f(p,q,r) = get_ao_two_e_integral(p,q,s,r,ao_integrals_map)
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f(p,r,q) = f(p,q,r)
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enddo
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enddo
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enddo
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! f(p,q,r) = <pq|sr>
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! Diagonal
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do r=1,ao_num
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do q=1,ao_num
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do p=1,ao_num
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if (dabs(f(p,q,r)) >= mo_integrals_threshold) then
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do i=1,mo_num
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jqrj(i,q,s) = jqrj(i,q,s) + mo_coef_transp(i,p) * f(p,q,r) * mo_coef_transp(i,r)
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enddo
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endif
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enddo
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enddo
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enddo
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enddo
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!$OMP END DO NOWAIT
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!$OMP BARRIER
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!$OMP DO
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do i=1,mo_num
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ijij(:) = 0.d0
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ijji(:) = 0.d0
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do s=1,ao_num
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do q=1,ao_num
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do j=1,mo_num
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c = mo_coef_transp(j,q) * mo_coef_transp(j,s)
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ijij(j) = ijij(j) + jqjs(i,q,s) * c
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ijji(j) = ijji(j) + jqrj(i,q,s) * c
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enddo
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enddo
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enddo
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do j=1,mo_num
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call two_e_integrals_index(i,j,i,j,idx(j))
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values(j) = ijij(j)
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enddo
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do j=1,mo_num
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call two_e_integrals_index(i,j,j,i,idx(mo_num+j))
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values(mo_num+j) = ijji(j)
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enddo
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call map_append(mo_integrals_map, idx, values, 2*mo_num)
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enddo
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!$OMP END DO
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!$OMP DO
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do j=1,n_core_inact_act_orb
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do i=1,n_core_inact_act_orb
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do s=1,ao_num
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do r=1,ao_num
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f(r,s,1) = T(i,j,r,s)
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enddo
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enddo
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call ao_to_mo(f,size(f,1),d,size(d,1))
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n_integrals = 0
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do l=1,mo_num
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do k=1,mo_num
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n_integrals+=1
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call two_e_integrals_index(list_core_inact_act(i),list_core_inact_act(j),k,l,idx(n_integrals))
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values(n_integrals) = d(k,l)
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enddo
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enddo
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call map_append(mo_integrals_map, idx, values, n_integrals)
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enddo
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enddo
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!$OMP END DO
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deallocate(f,d,ijij,ijji,idx,values)
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!$OMP END PARALLEL
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deallocate(T,jqrj,jqjs)
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call map_sort(mo_integrals_map)
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call map_unique(mo_integrals_map)
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call map_shrink(mo_integrals_map,real(mo_integrals_threshold,integral_kind))
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end
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@ -22,16 +22,13 @@ end
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BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
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use map_module
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implicit none
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integer(bit_kind) :: mask_ijkl(N_int,4)
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integer(bit_kind) :: mask_ijk(N_int,3)
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BEGIN_DOC
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! If True, the map of MO two-electron integrals is provided
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END_DOC
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integer(bit_kind) :: mask_ijkl(N_int,4)
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integer(bit_kind) :: mask_ijk(N_int,3)
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double precision :: cpu_1, cpu_2, wall_1, wall_2
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! The following line avoids a subsequent crash when the memory used is more
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! than half of the virtual memory, due to a fork in zcat when reading arrays
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! with EZFIO
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PROVIDE mo_class
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mo_two_e_integrals_in_map = .True.
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@ -49,106 +46,28 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
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print *, '---------------------------------'
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print *, ''
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call wall_time(wall_1)
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call cpu_time(cpu_1)
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if(no_vvvv_integrals)then
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integer :: i,j,k,l
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I I !!!!!!!!!!!!!!!!!!!!
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! (core+inact+act) ^ 4
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! <ii|ii>
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print*, ''
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print*, '<ii|ii>'
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do i = 1,N_int
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mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,4) = core_inact_act_bitmask_4(i,1)
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enddo
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call add_integrals_to_map(mask_ijkl)
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I V V !!!!!!!!!!!!!!!!!!!!
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! (core+inact+act) ^ 2 (virt) ^2
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! <iv|iv> = J_iv
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print*, ''
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print*, '<iv|iv>'
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do i = 1,N_int
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mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,2) = virt_bitmask(i,1)
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mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,4) = virt_bitmask(i,1)
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enddo
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call add_integrals_to_map(mask_ijkl)
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! (core+inact+act) ^ 2 (virt) ^2
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! <ii|vv> = (iv|iv)
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print*, ''
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print*, '<ii|vv>'
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do i = 1,N_int
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mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,3) = virt_bitmask(i,1)
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mask_ijkl(i,4) = virt_bitmask(i,1)
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enddo
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call add_integrals_to_map(mask_ijkl)
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! V V V !!!!!!!!!!!!!!!!!!!!!!!
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if(.not.no_vvv_integrals)then
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print*, ''
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print*, '<rv|sv> and <rv|vs>'
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do i = 1,N_int
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mask_ijk(i,1) = virt_bitmask(i,1)
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mask_ijk(i,2) = virt_bitmask(i,1)
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mask_ijk(i,3) = virt_bitmask(i,1)
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enddo
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call add_integrals_to_map_three_indices(mask_ijk)
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endif
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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I I I V !!!!!!!!!!!!!!!!!!!!
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! (core+inact+act) ^ 3 (virt) ^1
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! <iv|ii>
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print*, ''
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print*, '<iv|ii>'
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do i = 1,N_int
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mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
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mask_ijkl(i,2) = core_inact_act_bitmask_4(i,1)
|
||||
mask_ijkl(i,3) = core_inact_act_bitmask_4(i,1)
|
||||
mask_ijkl(i,4) = virt_bitmask(i,1)
|
||||
enddo
|
||||
call add_integrals_to_map(mask_ijkl)
|
||||
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I V V V !!!!!!!!!!!!!!!!!!!!
|
||||
! (core+inact+act) ^ 1 (virt) ^3
|
||||
! <iv|vv>
|
||||
if(.not.no_ivvv_integrals)then
|
||||
print*, ''
|
||||
print*, '<iv|vv>'
|
||||
do i = 1,N_int
|
||||
mask_ijkl(i,1) = core_inact_act_bitmask_4(i,1)
|
||||
mask_ijkl(i,2) = virt_bitmask(i,1)
|
||||
mask_ijkl(i,3) = virt_bitmask(i,1)
|
||||
mask_ijkl(i,4) = virt_bitmask(i,1)
|
||||
enddo
|
||||
call add_integrals_to_map_no_exit_34(mask_ijkl)
|
||||
endif
|
||||
|
||||
call four_idx_novvvv
|
||||
else
|
||||
call add_integrals_to_map(full_ijkl_bitmask_4)
|
||||
|
||||
! call four_index_transform_zmq(ao_integrals_map,mo_integrals_map, &
|
||||
! mo_coef, size(mo_coef,1), &
|
||||
! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
|
||||
! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num)
|
||||
!
|
||||
! call four_index_transform_block(ao_integrals_map,mo_integrals_map, &
|
||||
! mo_coef, size(mo_coef,1), &
|
||||
! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
|
||||
! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num)
|
||||
!
|
||||
! call four_index_transform(ao_integrals_map,mo_integrals_map, &
|
||||
! mo_coef, size(mo_coef,1), &
|
||||
! 1, 1, 1, 1, ao_num, ao_num, ao_num, ao_num, &
|
||||
! 1, 1, 1, 1, mo_num, mo_num, mo_num, mo_num)
|
||||
|
||||
integer*8 :: get_mo_map_size, mo_map_size
|
||||
mo_map_size = get_mo_map_size()
|
||||
|
||||
print*,'Molecular integrals provided'
|
||||
endif
|
||||
|
||||
call wall_time(wall_2)
|
||||
call cpu_time(cpu_2)
|
||||
|
||||
integer*8 :: get_mo_map_size, mo_map_size
|
||||
mo_map_size = get_mo_map_size()
|
||||
|
||||
double precision, external :: map_mb
|
||||
print*,'Molecular integrals provided:'
|
||||
print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB'
|
||||
print*,' Number of MO integrals: ', mo_map_size
|
||||
print*,' cpu time :',cpu_2 - cpu_1, 's'
|
||||
print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'
|
||||
|
||||
if (write_mo_two_e_integrals.and.mpi_master) then
|
||||
call ezfio_set_work_empty(.False.)
|
||||
call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
|
||||
@ -185,7 +104,7 @@ subroutine add_integrals_to_map(mask_ijkl)
|
||||
integer :: size_buffer
|
||||
integer(key_kind),allocatable :: buffer_i(:)
|
||||
real(integral_kind),allocatable :: buffer_value(:)
|
||||
double precision :: map_mb
|
||||
double precision, external :: map_mb
|
||||
|
||||
integer :: i1,j1,k1,l1, ii1, kmax, thread_num
|
||||
integer :: i2,i3,i4
|
||||
@ -247,12 +166,9 @@ subroutine add_integrals_to_map(mask_ijkl)
|
||||
endif
|
||||
|
||||
size_buffer = min(ao_num*ao_num*ao_num,16000000)
|
||||
print*, 'Providing the molecular integrals '
|
||||
print*, 'Buffers : ', 8.*(mo_num*(n_j)*(n_k+1) + mo_num+&
|
||||
ao_num+ao_num*ao_num+ size_buffer*3)/(1024*1024), 'MB / core'
|
||||
|
||||
call wall_time(wall_1)
|
||||
call cpu_time(cpu_1)
|
||||
double precision :: accu_bis
|
||||
accu_bis = 0.d0
|
||||
|
||||
@ -452,12 +368,6 @@ subroutine add_integrals_to_map(mask_ijkl)
|
||||
deallocate(list_ijkl)
|
||||
|
||||
|
||||
print*,'Molecular integrals provided:'
|
||||
print*,' Size of MO map ', map_mb(mo_integrals_map) ,'MB'
|
||||
print*,' Number of MO integrals: ', mo_map_size
|
||||
print*,' cpu time :',cpu_2 - cpu_1, 's'
|
||||
print*,' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1), ')'
|
||||
|
||||
end
|
||||
|
||||
|
||||
|
||||
Loading…
Reference in New Issue
Block a user