mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-11-19 12:32:30 +01:00
introduced functions mimicking the arrays
This commit is contained in:
eginer
parent
31ec3ace05
commit
56450ed043
@ -33,7 +33,6 @@ BEGIN_PROVIDER [double precision, cholesky_no_1_idx_transp, (cholesky_mo_num, n_
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [double precision, cholesky_no_2_idx_transp_old, (cholesky_mo_num, n_act_orb, n_act_orb)]
|
||||
BEGIN_DOC
|
||||
! Cholesky vectors with TWO orbital on the active natural orbital basis
|
||||
@ -83,4 +82,161 @@ BEGIN_PROVIDER [double precision, cholesky_no_2_idx_transp, (cholesky_mo_num, n_
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, cholesky_no_total_transp, (cholesky_mo_num, mo_num, mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Cholesky vectors defined on all basis including the NO basis
|
||||
END_DOC
|
||||
integer :: i_chol, i_act, ii_act, j_act, jj_act, i_core_inact, j_core_inact, ii_core_inact, jj_core_inact
|
||||
integer :: i_virt, ii_virt, j_virt, jj_virt
|
||||
! Block when two orbitals belong to the core/inact
|
||||
do j_core_inact = 1, n_core_inact_orb
|
||||
jj_core_inact = list_core_inact(j_core_inact)
|
||||
do i_core_inact = 1, n_core_inact_orb
|
||||
ii_core_inact = list_core_inact(i_core_inact)
|
||||
do i_chol = 1, cholesky_mo_num
|
||||
cholesky_no_total_transp(i_chol, ii_core_inact, jj_core_inact) = cholesky_mo_transp(i_chol,ii_core_inact,jj_core_inact)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Block when one orbitals belongs to the core/inact and one belongs to the active
|
||||
do j_core_inact = 1, n_core_inact_orb
|
||||
jj_core_inact = list_core_inact(j_core_inact)
|
||||
do i_act = 1, n_act_orb
|
||||
ii_act = list_act(i_act)
|
||||
do i_chol = 1, cholesky_mo_num
|
||||
cholesky_no_total_transp(i_chol,ii_act,j_core_inact) = cholesky_no_1_idx_transp(i_chol,i_act,jj_core_inact)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
do j_core_inact = 1, n_core_inact_orb
|
||||
jj_core_inact = list_core_inact(j_core_inact)
|
||||
do i_act = 1, n_act_orb
|
||||
ii_act = list_act(i_act)
|
||||
do i_chol = 1, cholesky_mo_num
|
||||
cholesky_no_total_transp(i_chol,j_core_inact,ii_act) = cholesky_no_1_idx_transp(i_chol,i_act,jj_core_inact)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Block when two orbitals belong to the active
|
||||
do j_act = 1, n_act_orb
|
||||
jj_act = list_act(j_act)
|
||||
do i_act = 1, n_act_orb
|
||||
ii_act = list_act(i_act)
|
||||
do i_chol = 1, cholesky_mo_num
|
||||
cholesky_no_total_transp(i_chol,ii_act,jj_act) = cholesky_no_2_idx_transp(i_chol,i_act,j_act)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Block when two orbitals belong to the virtuals
|
||||
do i_virt = 1, n_virt_orb
|
||||
ii_virt = list_virt(i_virt)
|
||||
do j_virt = 1, n_virt_orb
|
||||
jj_virt = list_virt(j_virt)
|
||||
do i_chol = 1, cholesky_mo_num
|
||||
cholesky_no_total_transp(i_chol,jj_virt,ii_virt) = cholesky_mo_transp(i_chol,jj_virt,ii_virt)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
! Block when one orbital is in active and the other in the virtuals
|
||||
do i_virt = 1, n_virt_orb
|
||||
ii_virt = list_virt(i_virt)
|
||||
do i_act = 1, n_act_orb
|
||||
ii_act = list_act(i_act)
|
||||
do i_chol = 1, cholesky_mo_num
|
||||
cholesky_no_total_transp(i_chol,ii_act,ii_virt) = cholesky_no_1_idx_transp(i_chol, i_act,ii_virt)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
do i_virt = 1, n_virt_orb
|
||||
ii_virt = list_virt(i_virt)
|
||||
do i_act = 1, n_act_orb
|
||||
ii_act = list_act(i_act)
|
||||
do i_chol = 1, cholesky_mo_num
|
||||
cholesky_no_total_transp(i_chol,ii_virt,ii_act) = cholesky_no_1_idx_transp(i_chol, i_act,ii_virt)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
! Block when one orbital is in the virtual and one in the core-inact
|
||||
do i_virt = 1, n_virt_orb
|
||||
ii_virt = list_virt(i_virt)
|
||||
do i_core_inact = 1, n_core_inact_orb
|
||||
ii_core_inact = list_core_inact(i_core_inact)
|
||||
do i_chol = 1, cholesky_mo_num
|
||||
cholesky_no_total_transp(i_chol, ii_core_inact, ii_virt) = cholesky_mo_transp(i_chol, ii_core_inact, ii_virt)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
do i_core_inact = 1, n_core_inact_orb
|
||||
ii_core_inact = list_core_inact(i_core_inact)
|
||||
do i_virt = 1, n_virt_orb
|
||||
ii_virt = list_virt(i_virt)
|
||||
do i_chol = 1, cholesky_mo_num
|
||||
cholesky_no_total_transp(i_chol, ii_virt, ii_core_inact) = cholesky_mo_transp(i_chol, ii_virt, ii_core_inact)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
double precision function bielec_no_basis_chol(i_1,j_1,i_2,j_2)
|
||||
implicit none
|
||||
integer, intent(in) :: i_1,j_1,i_2,j_2
|
||||
BEGIN_DOC
|
||||
! integral (i_1 j_1|i_2 j_2) in the mixed basis of both MOs and natural MOs
|
||||
!
|
||||
END_DOC
|
||||
integer :: i_chol
|
||||
bielec_no_basis_chol = 0.d0
|
||||
do i_chol = 1, cholesky_mo_num
|
||||
bielec_no_basis_chol += cholesky_no_total_transp(i_chol,i_1, j_1) * cholesky_no_total_transp(i_chol,i_2,j_2)
|
||||
enddo
|
||||
end
|
||||
|
||||
double precision function bielec_PQxx_no_chol(i_mo, j_mo, i_ca, j_ca)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! function that computes (i_mo j_mo| i_ca j_ca) with Cholesky decomposition
|
||||
!
|
||||
! indices are unshifted orbital numbers
|
||||
END_DOC
|
||||
integer, intent(in) :: i_ca, j_ca, i_mo, j_mo
|
||||
integer :: ii_ca, jj_ca
|
||||
double precision :: bielec_no_basis_chol
|
||||
ii_ca = list_core_inact_act(i_ca)
|
||||
jj_ca = list_core_inact_act(j_ca)
|
||||
bielec_PQxx_no_chol = bielec_no_basis_chol(i_mo,j_mo,ii_ca,jj_ca)
|
||||
|
||||
end
|
||||
|
||||
double precision function bielec_PxxQ_no_chol(i_mo, j_ca, i_ca, j_mo)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! function that computes (i_mo j_ca |i_ca j_mo) with Cholesky decomposition
|
||||
!
|
||||
! indices are unshifted orbital numbers
|
||||
END_DOC
|
||||
integer, intent(in) :: i_ca, j_ca, i_mo, j_mo
|
||||
integer :: ii_ca, jj_ca
|
||||
double precision :: bielec_no_basis_chol
|
||||
ii_ca = list_core_inact_act(i_ca)
|
||||
jj_ca = list_core_inact_act(j_ca)
|
||||
bielec_PxxQ_no_chol = bielec_no_basis_chol(i_mo, jj_ca, ii_ca, j_mo)
|
||||
|
||||
end
|
||||
|
||||
double precision function bielecCI_no_chol(i_ca, j_ca, k_ca, i_mo)
|
||||
implicit none
|
||||
integer, intent(in) :: i_ca, j_ca, k_ca, i_mo
|
||||
integer :: ii_ca, jj_ca, kk_ca
|
||||
double precision :: bielec_no_basis_chol
|
||||
ii_ca = list_act(i_ca)
|
||||
jj_ca = list_act(j_ca)
|
||||
kk_ca = list_act(k_ca)
|
||||
bielecCI_no_chol = bielec_no_basis_chol(ii_ca, jj_ca, kk_ca, i_mo)
|
||||
|
||||
end
|
||||
|
||||
@ -2,28 +2,90 @@ program test_chol
|
||||
implicit none
|
||||
read_wf= .True.
|
||||
touch read_wf
|
||||
call routine
|
||||
! call routine_bielec_PxxQ_no
|
||||
call routine_bielecCI_no
|
||||
|
||||
end
|
||||
|
||||
subroutine routine
|
||||
subroutine routine_bielec_PQxx_no
|
||||
implicit none
|
||||
integer :: i_chol, i_act, i_mo
|
||||
double precision :: accu,error,exact
|
||||
integer :: i_chol, i_act, ii_act, j_act, jj_act, i_core_inact, j_core_inact, ii_core_inact, jj_core_inact
|
||||
integer :: i_virt, ii_virt, j_virt, jj_virt, i_mo, j_mo
|
||||
double precision :: exact, new, error, accu, bielec_no_basis_chol
|
||||
double precision :: bielec_PQxx_no_chol
|
||||
|
||||
accu = 0.d0
|
||||
do i_mo = 1, n_act_orb
|
||||
do i_act = 1, n_act_orb
|
||||
do i_chol = 1, cholesky_mo_num
|
||||
error = dabs(cholesky_no_2_idx_transp(i_chol,i_act,i_mo) - cholesky_no_2_idx_transp_old(i_chol,i_act,i_mo))
|
||||
exact = dabs(cholesky_no_2_idx_transp_old(i_chol,i_act,i_mo))
|
||||
accu += error
|
||||
if(exact.gt.1.d-10)then
|
||||
if(error/exact.gt.1.d-7)then
|
||||
write(*,'(4(E16.10,X))')cholesky_no_2_idx_transp(i_chol,i_act,i_mo) , cholesky_no_2_idx_transp_old(i_chol,i_act,i_mo),error,error/exact
|
||||
do i_core_inact = 1, n_core_inact_act_orb
|
||||
ii_core_inact = list_core_inact_act(i_core_inact)
|
||||
do j_core_inact = 1, n_core_inact_act_orb
|
||||
jj_core_inact = list_core_inact_act(j_core_inact)
|
||||
do i_mo = 1, mo_num
|
||||
do j_mo = 1, mo_num
|
||||
exact = bielec_PQxx_no(j_mo,i_mo, j_core_inact, i_core_inact)
|
||||
! new = bielec_no_basis_chol(j_mo,i_mo, jj_core_inact, ii_core_inact)
|
||||
new = bielec_PQxx_no_chol(j_mo,i_mo, j_core_inact, i_core_inact)
|
||||
error = dabs(exact-new)
|
||||
if(dabs(exact).gt.1.d-10)then
|
||||
print*,exact,new,error
|
||||
endif
|
||||
endif
|
||||
accu += error
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu =', accu/(dble(n_act_orb*n_act_orb*cholesky_mo_num))
|
||||
print*,'accu = ',accu/(dble(mo_num*mo_num*n_core_inact_act_orb**2))
|
||||
end
|
||||
|
||||
subroutine routine_bielec_PxxQ_no
|
||||
implicit none
|
||||
integer :: i_chol, i_act, ii_act, j_act, jj_act, i_core_inact, j_core_inact, ii_core_inact, jj_core_inact
|
||||
integer :: i_virt, ii_virt, j_virt, jj_virt, i_mo, j_mo
|
||||
double precision :: exact, new, error, accu, bielec_no_basis_chol
|
||||
double precision :: bielec_PxxQ_no_chol
|
||||
|
||||
accu = 0.d0
|
||||
do i_mo = 1, mo_num
|
||||
do i_core_inact = 1, n_core_inact_act_orb
|
||||
ii_core_inact = list_core_inact_act(i_core_inact)
|
||||
do j_core_inact = 1, n_core_inact_act_orb
|
||||
jj_core_inact = list_core_inact_act(j_core_inact)
|
||||
do j_mo = 1, mo_num
|
||||
exact = bielec_PxxQ_no(j_mo, j_core_inact, i_core_inact,i_mo)
|
||||
! new = bielec_no_basis_chol(j_mo,i_mo, jj_core_inact, ii_core_inact)
|
||||
new = bielec_PxxQ_no_chol(j_mo, j_core_inact, i_core_inact,i_mo)
|
||||
error = dabs(exact-new)
|
||||
accu += error
|
||||
if(dabs(exact).gt.1.d-10)then
|
||||
print*,exact,new,error
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu = ',accu/(dble(mo_num*mo_num*n_core_inact_act_orb**2))
|
||||
end
|
||||
|
||||
subroutine routine_bielecCI_no
|
||||
implicit none
|
||||
integer :: i_ca, j_ca, k_ca, i_mo
|
||||
double precision :: exact, new, error, accu, bielec_no_basis_chol
|
||||
double precision :: bielecCI_no_chol
|
||||
|
||||
accu = 0.d0
|
||||
do i_mo = 1, mo_num
|
||||
do i_ca = 1, n_act_orb
|
||||
do j_ca = 1, n_act_orb
|
||||
do k_ca = 1, n_act_orb
|
||||
exact =bielecCI_no(k_ca, j_ca, i_ca, i_mo)
|
||||
new = bielecCI_no_chol(k_ca, j_ca, i_ca, i_mo)
|
||||
error = dabs(exact-new)
|
||||
accu += error
|
||||
if(dabs(exact).gt.1.d-10)then
|
||||
print*,exact,new,error
|
||||
endif
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
print*,'accu = ',accu/(dble(mo_num*mo_num*n_core_inact_act_orb**2))
|
||||
end
|
||||
|
||||
Loading…
Reference in New Issue
Block a user