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Removed debug in trexio
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@ -21,6 +21,7 @@ BEGIN_PROVIDER [ double precision, delta_OV, (spin_occ_num, spin_vir_num) ]
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do i=1,spin_occ_num
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do i=1,spin_occ_num
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delta_OV(i,a) = eO(i) - eV(a)
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delta_OV(i,a) = eO(i) - eV(a)
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! delta_OV(i,a) = min(eO(i) - eV(a), -1.d-3)
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! delta_OV(i,a) = min(eO(i) - eV(a), -1.d-3)
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if (delta_OV(i,a) == 0.d0) delta_OV(i,a) = 1.d-1
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enddo
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enddo
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enddo
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enddo
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@ -39,6 +40,7 @@ BEGIN_PROVIDER [ double precision, delta_OOVV, (spin_occ_num,spin_occ_num,spin_v
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do j=1,spin_occ_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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do i=1,spin_occ_num
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delta_OOVV(i,j,a,b) = delta_OV(i,a) + delta_OV(j,b)
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delta_OOVV(i,j,a,b) = delta_OV(i,a) + delta_OV(j,b)
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if (delta_OOVV(i,j,a,b) == 0.d0) delta_OOVV(i,j,a,b) = 1.d-1
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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@ -60,6 +62,7 @@ BEGIN_PROVIDER [ double precision, delta_OOOVVV, (spin_occ_num,spin_occ_num,spin
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do j=1,spin_occ_num
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do j=1,spin_occ_num
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do i=1,spin_occ_num
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do i=1,spin_occ_num
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delta_OOOVVV(i,j,k,a,b,c) = delta_OV(i,a) + delta_OV(j,b) + delta_OV(k,c)
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delta_OOOVVV(i,j,k,a,b,c) = delta_OV(i,a) + delta_OV(j,b) + delta_OV(k,c)
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if (delta_OOOVVV(i,j,k,a,b,c) == 0.d0) delta_OOOVVV(i,j,k,a,b,c) = 1.d-1
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enddo
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enddo
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enddo
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enddo
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enddo
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enddo
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@ -111,7 +111,7 @@ subroutine run
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integer*8 :: offset, icount
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integer*8 :: offset, icount
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open(unit=104,file='tmp')
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! open(unit=104,file='tmp')
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offset = 0_8
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offset = 0_8
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icount = BUFSIZE
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icount = BUFSIZE
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rc = TREXIO_SUCCESS
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rc = TREXIO_SUCCESS
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@ -125,7 +125,7 @@ subroutine run
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integral = V(m)
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integral = V(m)
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call two_e_integrals_index(i, j, k, l, buffer_i(m) )
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call two_e_integrals_index(i, j, k, l, buffer_i(m) )
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buffer_values(m) = integral
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buffer_values(m) = integral
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write(104,'(4(I5,X),2D22.15)') i,j,k,l, integral
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! write(104,'(4(I5,X),2D22.15)') i,j,k,l, integral
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enddo
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enddo
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call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values)
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call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values)
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offset = offset + icount
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offset = offset + icount
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@ -134,7 +134,7 @@ subroutine run
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endif
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endif
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end do
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end do
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n_integrals = offset
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n_integrals = offset
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close(104)
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! close(104)
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call map_sort(ao_integrals_map)
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call map_sort(ao_integrals_map)
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call map_unique(ao_integrals_map)
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call map_unique(ao_integrals_map)
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