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looking for bug in scf
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5e83a2a853
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@ -11,7 +11,7 @@
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integer :: i,j,k,l,k1,r,s
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integer :: i,j,k,l,k1,r,s
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integer :: i0,j0,k0,l0
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integer :: i0,j0,k0,l0
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integer*8 :: p,q
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integer*8 :: p,q
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double precision :: integral, c0
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complex*16 :: integral, c0
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double precision :: ao_two_e_integral, local_threshold
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double precision :: ao_two_e_integral, local_threshold
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double precision, allocatable :: ao_two_e_integral_alpha_tmp(:,:)
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double precision, allocatable :: ao_two_e_integral_alpha_tmp(:,:)
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double precision, allocatable :: ao_two_e_integral_beta_tmp(:,:)
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double precision, allocatable :: ao_two_e_integral_beta_tmp(:,:)
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@ -41,18 +41,23 @@
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allocate(keys(n_elements_max), values(n_elements_max))
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allocate(keys(n_elements_max), values(n_elements_max))
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allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
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allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
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ao_two_e_integral_beta_tmp(ao_num,ao_num))
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ao_two_e_integral_beta_tmp(ao_num,ao_num))
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ao_two_e_integral_alpha_tmp = 0.d0
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ao_two_e_integral_alpha_tmp = (0.d0,0.d0)
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ao_two_e_integral_beta_tmp = 0.d0
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ao_two_e_integral_beta_tmp = (0.d0,0.d0)
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!$OMP DO SCHEDULE(static,1)
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!$OMP DO SCHEDULE(static,1)
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do i8=0_8,ao_integrals_map%map_size
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do i8=0_8,ao_integrals_map%map_size
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n_elements = n_elements_max
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n_elements = n_elements_max
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call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
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call get_cache_map(ao_integrals_map,i8,keys,values,n_elements)
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do k1=1,n_elements
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do k1=1,n_elements
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! get original key
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! reverse of 2*key (imag part) and 2*key-1 (real part)
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key1 = shiftr(keys(k1)+1,1)
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key1 = shiftr(keys(k1)+1,1)
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call two_e_integrals_index_reverse_complex_1(ii,jj,kk,ll,key1)
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call two_e_integrals_index_reverse_complex_1(ii,jj,kk,ll,key1)
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if (shiftl(key1,1)==keys(k1)) then !imaginary part
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! i<=k, j<=l, ik<=jl
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! ijkl, jilk, klij*, lkji*
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if (shiftl(key1,1)==keys(k1)) then !imaginary part (even)
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do k2=1,4
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do k2=1,4
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if (ii(k2)==0) then
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if (ii(k2)==0) then
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cycle
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cycle
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@ -61,7 +66,12 @@
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j = jj(k2)
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j = jj(k2)
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k = kk(k2)
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k = kk(k2)
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l = ll(k2)
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l = ll(k2)
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integral = i_sign(k2)*values(k1)
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integral = i_sign(k2)*values(k1) !for klij and lkji, take complex conjugate
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!G_a(i,k) += D_{ab}(l,j)*(<ij|kl>)
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!G_b(i,k) += D_{ab}(l,j)*(<ij|kl>)
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!G_a(i,l) -= D_a (k,j)*(<ij|kl>)
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!G_b(i,l) -= D_b (k,j)*(<ij|kl>)
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c0 = (scf_density_matrix_ao_alpha_complex(l,j)+scf_density_matrix_ao_beta_complex(l,j)) * integral
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c0 = (scf_density_matrix_ao_alpha_complex(l,j)+scf_density_matrix_ao_beta_complex(l,j)) * integral
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@ -71,7 +81,7 @@
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ao_two_e_integral_alpha_tmp(i,l) -= SCF_density_matrix_ao_alpha_complex(k,j) * integral
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ao_two_e_integral_alpha_tmp(i,l) -= SCF_density_matrix_ao_alpha_complex(k,j) * integral
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ao_two_e_integral_beta_tmp (i,l) -= scf_density_matrix_ao_beta_complex (k,j) * integral
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ao_two_e_integral_beta_tmp (i,l) -= scf_density_matrix_ao_beta_complex (k,j) * integral
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enddo
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enddo
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else
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else ! real part
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do k2=1,4
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do k2=1,4
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if (ii(k2)==0) then
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if (ii(k2)==0) then
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cycle
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cycle
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@ -114,17 +124,21 @@
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allocate(keys(n_elements_max), values(n_elements_max))
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allocate(keys(n_elements_max), values(n_elements_max))
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allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
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allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), &
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ao_two_e_integral_beta_tmp(ao_num,ao_num))
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ao_two_e_integral_beta_tmp(ao_num,ao_num))
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ao_two_e_integral_alpha_tmp = 0.d0
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ao_two_e_integral_alpha_tmp = (0.d0,0.d0)
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ao_two_e_integral_beta_tmp = 0.d0
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ao_two_e_integral_beta_tmp = (0.d0,0.d0)
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!$OMP DO SCHEDULE(static,1)
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!$OMP DO SCHEDULE(static,1)
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do i8=0_8,ao_integrals_map_2%map_size
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do i8=0_8,ao_integrals_map_2%map_size
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n_elements = n_elements_max
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n_elements = n_elements_max
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call get_cache_map(ao_integrals_map_2,i8,keys,values,n_elements)
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call get_cache_map(ao_integrals_map_2,i8,keys,values,n_elements)
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do k1=1,n_elements
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do k1=1,n_elements
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! get original key
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! reverse of 2*key (imag part) and 2*key-1 (real part)
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key1 = shiftr(keys(k1)+1,1)
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key1 = shiftr(keys(k1)+1,1)
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call two_e_integrals_index_reverse_complex_2(ii,jj,kk,ll,key1)
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call two_e_integrals_index_reverse_complex_2(ii,jj,kk,ll,key1)
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! i>=k, j<=l, ik<=jl
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! ijkl, jilk, klij*, lkji*
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if (shiftl(key1,1)==keys(k1)) then !imaginary part
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if (shiftl(key1,1)==keys(k1)) then !imaginary part
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do k2=1,4
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do k2=1,4
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if (ii(k2)==0) then
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if (ii(k2)==0) then
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@ -134,7 +148,12 @@
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j = jj(k2)
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j = jj(k2)
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k = kk(k2)
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k = kk(k2)
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l = ll(k2)
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l = ll(k2)
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integral = i_sign(k2)*values(k1)
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integral = i_sign(k2)*values(k1) ! for klij and lkji, take conjugate
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!G_a(i,k) += D_{ab}(l,j)*(<ij|kl>)
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!G_b(i,k) += D_{ab}(l,j)*(<ij|kl>)
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!G_a(i,l) -= D_a (k,j)*(<ij|kl>)
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!G_b(i,l) -= D_b (k,j)*(<ij|kl>)
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c0 = (scf_density_matrix_ao_alpha_complex(l,j)+scf_density_matrix_ao_beta_complex(l,j)) * integral
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c0 = (scf_density_matrix_ao_alpha_complex(l,j)+scf_density_matrix_ao_beta_complex(l,j)) * integral
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@ -144,7 +163,7 @@
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ao_two_e_integral_alpha_tmp(i,l) -= SCF_density_matrix_ao_alpha_complex(k,j) * integral
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ao_two_e_integral_alpha_tmp(i,l) -= SCF_density_matrix_ao_alpha_complex(k,j) * integral
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ao_two_e_integral_beta_tmp (i,l) -= scf_density_matrix_ao_beta_complex (k,j) * integral
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ao_two_e_integral_beta_tmp (i,l) -= scf_density_matrix_ao_beta_complex (k,j) * integral
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enddo
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enddo
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else
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else ! real part
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do k2=1,4
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do k2=1,4
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if (ii(k2)==0) then
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if (ii(k2)==0) then
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cycle
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cycle
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@ -52,6 +52,11 @@ subroutine mo_as_eigvectors_of_mo_matrix_complex(matrix,n,m,label,sign,output)
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enddo
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enddo
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write (6,'(A)') '======== ================'
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write (6,'(A)') '======== ================'
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write (6,'(A)') ''
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write (6,'(A)') ''
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write (6,'(A)') 'Fock Matrix'
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write (6,'(A)') '-----------'
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do i=1,n
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write(*,'(200(E24.15))') A(i,:)
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enddo
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endif
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endif
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call zgemm('N','N',ao_num,m,m,(1.d0,0.d0),mo_coef_new,size(mo_coef_new,1),R,size(R,1),(0.d0,0.d0),mo_coef_complex,size(mo_coef_complex,1))
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call zgemm('N','N',ao_num,m,m,(1.d0,0.d0),mo_coef_new,size(mo_coef_new,1),R,size(R,1),(0.d0,0.d0),mo_coef_complex,size(mo_coef_complex,1))
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