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Merge pull request #168 from QuantumPackage/cleaning_dft
fixed stupid bug with iorder=-1 in integration.irp.f
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commit
3928468d58
@ -161,3 +161,23 @@
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enddo
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enddo
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END_PROVIDER
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BEGIN_PROVIDER[double precision, mos_grad_in_r_array_transp_3, (3,n_points_final_grid,mo_num)]
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implicit none
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BEGIN_DOC
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! Transposed gradients
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!
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END_DOC
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integer :: i,j,m
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double precision :: mos_array(mo_num), r(3)
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double precision :: mos_grad_array(3,mo_num)
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do m = 1, 3
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do j = 1, mo_num
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do i = 1, n_points_final_grid
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mos_grad_in_r_array_transp_3(m,i,j) = mos_grad_in_r_array(j,i,m)
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enddo
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enddo
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enddo
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END_PROVIDER
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@ -51,6 +51,13 @@ end
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subroutine four_idx_novvvv
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print*,'********'
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print*,'********'
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print*,'********'
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print*,'WARNING :: Using four_idx_novvvv, and we are not sure that this routine is not bugged ...'
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print*,'********'
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print*,'********'
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print*,'********'
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use map_module
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implicit none
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BEGIN_DOC
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@ -50,7 +50,8 @@ BEGIN_PROVIDER [ logical, mo_two_e_integrals_in_map ]
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call cpu_time(cpu_1)
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if(no_vvvv_integrals)then
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call four_idx_novvvv
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! call four_idx_novvvv
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call four_idx_novvvv_old
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else
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call add_integrals_to_map(full_ijkl_bitmask_4)
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endif
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88
src/mo_two_e_ints/no_vvvv.irp.f
Normal file
88
src/mo_two_e_ints/no_vvvv.irp.f
Normal file
@ -0,0 +1,88 @@
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subroutine four_idx_novvvv_old
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use map_module
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use bitmasks
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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(bit_kind) :: mask_ijkl(N_int,4)
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integer(bit_kind) :: mask_ijk(N_int,3)
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print*,'Using partial transformation'
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print*,'It will not transform all integrals with at least 3 indices within the virtuals'
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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)
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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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!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! I V V V !!!!!!!!!!!!!!!!!!!!
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! (core+inact+act) ^ 1 (virt) ^3
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! <iv|vv>
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! if(.not.no_ivvv_integrals)then
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print*, ''
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print*, '<iv|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) = virt_bitmask(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_no_exit_34(mask_ijkl)
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end
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@ -55,6 +55,10 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
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! fact_k * [ sum (l_x = 0,i_order(1)) P_new(l_x,1) * (x-P_center(1))^l_x ] exp (- p (x-P_center(1))^2 )
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! * [ sum (l_y = 0,i_order(2)) P_new(l_y,2) * (y-P_center(2))^l_y ] exp (- p (y-P_center(2))^2 )
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! * [ sum (l_z = 0,i_order(3)) P_new(l_z,3) * (z-P_center(3))^l_z ] exp (- p (z-P_center(3))^2 )
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!
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! WARNING ::: IF fact_k is too smal then:
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! returns a "s" function centered in zero
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! with an inifinite exponent and a zero polynom coef
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END_DOC
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implicit none
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include 'constants.include.F'
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@ -82,10 +86,13 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha,
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!DIR$ FORCEINLINE
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call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center)
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if (fact_k < thresh) then
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! IF fact_k is too smal then:
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! returns a "s" function centered in zero
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! with an inifinite exponent and a zero polynom coef
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P_center = 0.d0
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p = 1.d-10
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p = 1.d+15
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P_new = 0.d0
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iorder = -1
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iorder = 0
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fact_k = 0.d0
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return
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endif
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