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Minor changes
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@ -4,20 +4,19 @@
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** Changes
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- Introduced DFT-based basis set correction
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- Use OpamPack for OCaml
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- Configure adapted for ARM
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- Added many types of integrals
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*** TODO: take from dev
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- [ ] Added GTOs with complex exponent
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- [ ] Added many types of integrals
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- Updated version of f77-zmq
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- Added transcorrelated SCF
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- Added transcorrelated CIPSI
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- Started to introduce shells in AOs
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- Added ECMD UEG functional
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- Introduced DFT-based basis set correction
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- General davidson algorithm
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- Use OpamPack for OCaml
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- Configure adapted for ARM
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*** Done
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- General Davidson algorithm
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* Version 2.2
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@ -142,7 +142,7 @@ subroutine ao_idx2_sq(i,j,ij)
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ij=i*i
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endif
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end
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subroutine idx2_tri_int(i,j,ij)
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implicit none
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integer, intent(in) :: i,j
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@ -152,7 +152,7 @@ subroutine idx2_tri_int(i,j,ij)
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q = min(i,j)
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ij = q+ishft(p*p-p,-1)
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end
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subroutine ao_idx2_tri_key(i,j,ij)
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use map_module
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implicit none
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@ -163,8 +163,8 @@ subroutine ao_idx2_tri_key(i,j,ij)
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q = min(i,j)
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ij = q+ishft(p*p-p,-1)
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end
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subroutine two_e_integrals_index_2fold(i,j,k,l,i1)
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subroutine two_e_integrals_index_2fold(i,j,k,l,i1)
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use map_module
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implicit none
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integer, intent(in) :: i,j,k,l
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@ -176,7 +176,7 @@ subroutine two_e_integrals_index_2fold(i,j,k,l,i1)
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call ao_idx2_tri_key(ik,jl,i1)
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end
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subroutine ao_idx2_sq_rev(i,k,ik)
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subroutine ao_idx2_sq_rev(i,k,ik)
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BEGIN_DOC
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! reverse square compound index
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END_DOC
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@ -321,14 +321,15 @@ BEGIN_PROVIDER [ double precision, ao_integrals_cache, (0:64*64*64*64) ]
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!$OMP END PARALLEL DO
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END_PROVIDER
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! ---
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double precision function get_ao_two_e_integral(i,j,k,l,map) result(result)
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double precision function get_ao_two_e_integral(i, j, k, l, map) result(result)
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use map_module
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implicit none
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BEGIN_DOC
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! Gets one AO bi-electronic integral from the AO map
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! Gets one AO bi-electronic integral from the AO map in PHYSICIST NOTATION
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!
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! i,j,k,l in physicist notation <ij|kl>
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! <1:k, 2:l |1:i, 2:j>
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END_DOC
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integer, intent(in) :: i,j,k,l
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integer(key_kind) :: idx
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@ -398,7 +399,7 @@ BEGIN_PROVIDER [ complex*16, ao_integrals_cache_periodic, (0:64*64*64*64) ]
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tmp_im = 0.d0
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integral = dcmplx(tmp_re,tmp_im)
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endif
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ii = l-ao_integrals_cache_min
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ii = ior( shiftl(ii,6), k-ao_integrals_cache_min)
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ii = ior( shiftl(ii,6), j-ao_integrals_cache_min)
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@ -473,7 +474,7 @@ subroutine get_ao_two_e_integrals(j,k,l,sze,out_val)
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BEGIN_DOC
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! Gets multiple AO bi-electronic integral from the AO map .
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! All i are retrieved for j,k,l fixed.
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! physicist convention : <ij|kl>
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! physicist convention : <ij|kl>
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END_DOC
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implicit none
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integer, intent(in) :: j,k,l, sze
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@ -502,7 +503,7 @@ subroutine get_ao_two_e_integrals_periodic(j,k,l,sze,out_val)
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BEGIN_DOC
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! Gets multiple AO bi-electronic integral from the AO map .
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! All i are retrieved for j,k,l fixed.
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! physicist convention : <ij|kl>
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! physicist convention : <ij|kl>
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END_DOC
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implicit none
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integer, intent(in) :: j,k,l, sze
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@ -101,6 +101,7 @@ double precision function ao_two_e_integral(i,j,k,l)
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endif
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endif
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end
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double precision function ao_two_e_integral_schwartz_accel(i,j,k,l)
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