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https://github.com/LCPQ/quantum_package
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Merge branch 'master' of github.com:scemama/quantum_package
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813d8d5e0f
@ -419,36 +419,81 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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fullinteresting(0) = 0
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do ii=1,preinteresting(0)
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i = preinteresting(ii)
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mobMask(1,1) = iand(negMask(1,1), preinteresting_det(1,1,ii))
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mobMask(1,2) = iand(negMask(1,2), preinteresting_det(1,2,ii))
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nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
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do j=2,N_int
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mobMask(j,1) = iand(negMask(j,1), preinteresting_det(j,1,ii))
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mobMask(j,2) = iand(negMask(j,2), preinteresting_det(j,2,ii))
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nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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end do
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select case (N_int)
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case (1)
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mobMask(1,1) = iand(negMask(1,1), preinteresting_det(1,1,ii))
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mobMask(1,2) = iand(negMask(1,2), preinteresting_det(1,2,ii))
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nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
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case (2)
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mobMask(1:2,1) = iand(negMask(1:2,1), preinteresting_det(1:2,1,ii))
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mobMask(1:2,2) = iand(negMask(1:2,2), preinteresting_det(1:2,2,ii))
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nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2)) + &
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popcnt(mobMask(2, 1)) + popcnt(mobMask(2, 2))
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case (3)
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mobMask(1:3,1) = iand(negMask(1:3,1), preinteresting_det(1:3,1,ii))
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mobMask(1:3,2) = iand(negMask(1:3,2), preinteresting_det(1:3,2,ii))
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nt = 0
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do j=3,1,-1
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if (mobMask(j,1) /= 0_bit_kind) then
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nt = nt+ popcnt(mobMask(j, 1))
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if (nt > 4) exit
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endif
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if (mobMask(j,2) /= 0_bit_kind) then
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nt = nt+ popcnt(mobMask(j, 2))
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if (nt > 4) exit
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endif
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end do
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case (4)
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mobMask(1:4,1) = iand(negMask(1:4,1), preinteresting_det(1:4,1,ii))
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mobMask(1:4,2) = iand(negMask(1:4,2), preinteresting_det(1:4,2,ii))
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nt = 0
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do j=4,1,-1
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if (mobMask(j,1) /= 0_bit_kind) then
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nt = nt+ popcnt(mobMask(j, 1))
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if (nt > 4) exit
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endif
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if (mobMask(j,2) /= 0_bit_kind) then
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nt = nt+ popcnt(mobMask(j, 2))
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if (nt > 4) exit
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endif
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end do
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case default
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mobMask(1:N_int,1) = iand(negMask(1:N_int,1), preinteresting_det(1:N_int,1,ii))
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mobMask(1:N_int,2) = iand(negMask(1:N_int,2), preinteresting_det(1:N_int,2,ii))
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nt = 0
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do j=N_int,1,-1
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if (mobMask(j,1) /= 0_bit_kind) then
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nt = nt+ popcnt(mobMask(j, 1))
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if (nt > 4) exit
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endif
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if (mobMask(j,2) /= 0_bit_kind) then
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nt = nt+ popcnt(mobMask(j, 2))
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if (nt > 4) exit
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endif
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end do
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end select
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if(nt <= 4) then
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interesting(0) += 1
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interesting(interesting(0)) = i
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if(nt <= 4) then
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i = preinteresting(ii)
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interesting(0) += 1
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interesting(interesting(0)) = i
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minilist(1,1,interesting(0)) = preinteresting_det(1,1,ii)
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minilist(1,2,interesting(0)) = preinteresting_det(1,2,ii)
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do j=2,N_int
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do j=2,N_int
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minilist(j,1,interesting(0)) = preinteresting_det(j,1,ii)
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minilist(j,2,interesting(0)) = preinteresting_det(j,2,ii)
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enddo
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if(nt <= 2) then
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fullinteresting(0) += 1
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fullinteresting(fullinteresting(0)) = i
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enddo
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if(nt <= 2) then
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fullinteresting(0) += 1
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fullinteresting(fullinteresting(0)) = i
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fullminilist(1,1,fullinteresting(0)) = preinteresting_det(1,1,ii)
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fullminilist(1,2,fullinteresting(0)) = preinteresting_det(1,2,ii)
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do j=2,N_int
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do j=2,N_int
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fullminilist(j,1,fullinteresting(0)) = preinteresting_det(j,1,ii)
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fullminilist(j,2,fullinteresting(0)) = preinteresting_det(j,2,ii)
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enddo
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end if
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end if
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enddo
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end if
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end if
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end do
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@ -458,10 +503,12 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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mobMask(1,1) = iand(negMask(1,1), psi_det_sorted(1,1,i))
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mobMask(1,2) = iand(negMask(1,2), psi_det_sorted(1,2,i))
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nt = popcnt(mobMask(1, 1)) + popcnt(mobMask(1, 2))
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do j=2,N_int
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if (nt > 2) cycle
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do j=N_int,2,-1
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mobMask(j,1) = iand(negMask(j,1), psi_det_sorted(j,1,i))
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mobMask(j,2) = iand(negMask(j,2), psi_det_sorted(j,2,i))
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nt = nt+ popcnt(mobMask(j, 1)) + popcnt(mobMask(j, 2))
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if (nt > 2) exit
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end do
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if(nt <= 2) then
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22
src/Davidson/print_energy.irp.f
Normal file
22
src/Davidson/print_energy.irp.f
Normal file
@ -0,0 +1,22 @@
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program print_energy
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implicit none
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read_wf = .true.
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touch read_wf
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call routine
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end
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subroutine routine
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implicit none
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integer :: i,j
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double precision :: accu,hij
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print*, 'psi_energy = ',psi_energy + nuclear_repulsion
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accu = 0.d0
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! do i = 1,N_det
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! do j = 1,N_det
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! call i_H_j(psi_det(1,1,j),psi_det(1,1,i),N_int,hij)
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! accu += psi_coef(i,1) * psi_coef(j,1) * hij
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! enddo
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! enddo
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! print*, 'accu = ',accu + nuclear_repulsion
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end
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