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https://github.com/QuantumPackage/qp2.git
synced 2024-12-04 02:48:24 +01:00
commit
8e2d2120b0
@ -309,10 +309,19 @@ def write_ezfio(res, filename):
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MoMatrix = []
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sym0 = [i.sym for i in res.mo_sets[MO_type]]
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sym = [i.sym for i in res.mo_sets[MO_type]]
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sym = [i.sym for i in res.mo_sets[MO_type]]
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for i in range(len(sym)):
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sym[MOmap[i]] = sym0[i]
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irrep = {}
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for i in sym:
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irrep[i] = 0
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for i, j in enumerate(irrep.keys()):
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irrep[j] = i+1
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sym = [ irrep[k] for k in sym ]
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MoMatrix = []
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for i in range(len(MOs)):
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m = MOs[i]
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@ -329,6 +338,7 @@ def write_ezfio(res, filename):
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ezfio.set_mo_basis_mo_num(mo_num)
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ezfio.set_mo_basis_mo_coef(MoMatrix)
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ezfio.set_mo_basis_mo_occ(OccNum)
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ezfio.set_mo_basis_mo_symmetry(sym)
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print("OK")
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@ -103,7 +103,7 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
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double precision, allocatable :: stmp(:,:), T(:,:), Snew(:,:), smat2(:,:)
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double precision, allocatable :: mo_l_coef_tmp(:,:), mo_r_coef_tmp(:,:), mo_l_coef_new(:,:)
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E_thr = 1d-8
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E_thr = 1d-04
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E_old = TC_HF_energy
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allocate(mo_l_coef_old(ao_num,mo_num), mo_r_coef_old(ao_num,mo_num))
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mo_r_coef_old = mo_r_coef
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@ -164,10 +164,42 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
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allocate(mo_r_coef_tmp(ao_num,n_degen), mo_l_coef_tmp(ao_num,n_degen), mo_l_coef_new(ao_num,n_degen))
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allocate(T(n_degen,n_degen), Snew(n_degen,n_degen))
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do j = 1, n_degen
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mo_r_coef_tmp(1:ao_num,j) = mo_r_coef_new(1:ao_num,list_degen(i,j))
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mo_l_coef_tmp(1:ao_num,j) = mo_l_coef(1:ao_num,list_degen(i,j))
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enddo
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print*,'Right orbitals before'
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do j = 1, n_degen
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write(*,'(100(F16.10,X))') mo_r_coef_new(1:ao_num,list_degen(i,j))
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enddo
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print*,'Left orbitals before'
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do j = 1, n_degen
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write(*,'(100(F16.10,X))')mo_l_coef(1:ao_num,list_degen(i,j))
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enddo
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if(angle_left_right(list_degen(i,1)).gt.80.d0.and.n_degen==2)then
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integer :: i_list, j_list
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i_list = list_degen(i,1)
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j_list = list_degen(i,2)
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print*,'Huge angle !!! == ',angle_left_right(list_degen(i,1)),angle_left_right(list_degen(i,2))
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print*,'i_list = ',i_list
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print*,'i_list = ',j_list
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print*,'Swapping left/right orbitals'
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call print_strong_overlap(i_list, j_list)
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mo_r_coef_tmp(1:ao_num,1) = mo_r_coef_new(1:ao_num,i_list)
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mo_r_coef_tmp(1:ao_num,2) = mo_l_coef(1:ao_num,i_list)
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mo_l_coef_tmp(1:ao_num,1) = mo_l_coef(1:ao_num,j_list)
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mo_l_coef_tmp(1:ao_num,2) = mo_r_coef_new(1:ao_num,j_list)
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else
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do j = 1, n_degen
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print*,'i_list = ',list_degen(i,j)
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mo_r_coef_tmp(1:ao_num,j) = mo_r_coef_new(1:ao_num,list_degen(i,j))
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mo_l_coef_tmp(1:ao_num,j) = mo_l_coef(1:ao_num,list_degen(i,j))
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enddo
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endif
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print*,'Right orbitals '
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do j = 1, n_degen
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write(*,'(100(F16.10,X))')mo_r_coef_tmp(1:ao_num,j)
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enddo
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print*,'Left orbitals '
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do j = 1, n_degen
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write(*,'(100(F16.10,X))')mo_l_coef_tmp(1:ao_num,j)
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enddo
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! Orthogonalization of right functions
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print *, ' Orthogonalization of RIGHT functions'
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print *, ' ------------------------------------'
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@ -445,3 +477,31 @@ subroutine sort_by_tc_fock
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end
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subroutine print_strong_overlap(i_list, j_list)
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implicit none
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integer, intent(in) :: i_list,j_list
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double precision :: o_i, o_j,o_ij
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double precision :: s_mat_r(2,2),s_mat_l(2,2)
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o_i = dsqrt(overlap_mo_r(i_list, i_list))
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o_j = dsqrt(overlap_mo_r(j_list, j_list))
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o_ij = overlap_mo_r(j_list, i_list)
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s_mat_r(1,1) = o_i*o_i
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s_mat_r(2,1) = o_ij/(o_i * o_j)
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s_mat_r(2,2) = o_j*o_j
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s_mat_r(1,2) = s_mat_r(2,1)
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print*,'Right overlap matrix '
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write(*,'(2(F10.5,X))')s_mat_r(1:2,1)
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write(*,'(2(F10.5,X))')s_mat_r(1:2,2)
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o_i = dsqrt(overlap_mo_l(i_list, i_list))
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o_j = dsqrt(overlap_mo_l(j_list, j_list))
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o_ij = overlap_mo_l(j_list, i_list)
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s_mat_l(1,1) = o_i*o_i
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s_mat_l(2,1) = o_ij/(o_i * o_j)
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s_mat_l(2,2) = o_j*o_j
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s_mat_l(1,2) = s_mat_l(2,1)
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print*,'Left overlap matrix '
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write(*,'(2(F10.5,X))')s_mat_l(1:2,1)
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write(*,'(2(F10.5,X))')s_mat_l(1:2,2)
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end
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@ -32,6 +32,12 @@ doc: |MO| occupation numbers
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interface: ezfio
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size: (mo_basis.mo_num)
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[mo_symmetry]
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type: integer
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doc: MOs with the same integer belong to the same irrep.
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interface: ezfio
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size: (mo_basis.mo_num)
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[mo_class]
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type: MO_class
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doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`
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@ -58,3 +58,21 @@ END_PROVIDER
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)
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END_PROVIDER
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BEGIN_PROVIDER [double precision, mo_spread_centered_x, (mo_num, mo_num) ]
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&BEGIN_PROVIDER [double precision, mo_spread_centered_y, (mo_num, mo_num) ]
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&BEGIN_PROVIDER [double precision, mo_spread_centered_z, (mo_num, mo_num) ]
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BEGIN_DOC
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! array of the integrals of MO_i * (x^2 - <MO_i|x|MO_j>^2) MO_j = MO_i x^2 MO_j - (MO_i x MO_j)^2
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! array of the integrals of MO_i * (y^2 - <MO_i|y|MO_j>^2) MO_j = MO_i y^2 MO_j - (MO_i y MO_j)^2
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! array of the integrals of MO_i * (z^2 - <MO_i|z|MO_j>^2) MO_j = MO_i z^2 MO_j - (MO_i z MO_j)^2
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END_DOC
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implicit none
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integer :: i,j
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do i = 1, mo_num
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do j = 1, mo_num
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mo_spread_centered_x(j,i) = mo_spread_x(j,i) - mo_dipole_x(j,i)**2
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mo_spread_centered_y(j,i) = mo_spread_y(j,i) - mo_dipole_y(j,i)**2
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mo_spread_centered_z(j,i) = mo_spread_z(j,i) - mo_dipole_z(j,i)**2
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enddo
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enddo
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END_PROVIDER
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@ -1920,8 +1920,12 @@ subroutine exp_matrix(X,n,exp_X)
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call get_A_squared(X,n,r2_mat)
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call lapack_diagd(eigvalues,eigvectors,r2_mat,n,n)
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eigvalues=-eigvalues
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do i = 1,n
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! t = dsqrt(t^2) where t^2 are eigenvalues of X^2
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eigvalues(i) = dsqrt(eigvalues(i))
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enddo
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if(.False.)then
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if(.false.)then
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!!! For debugging and following the book intermediate
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! rebuilding the matrix : X^2 = -W t^2 W^T as in 3.1.30
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! matrix_tmp1 = W t^2
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@ -1932,14 +1936,16 @@ subroutine exp_matrix(X,n,exp_X)
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enddo
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eigvalues_mat=0.d0
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do i = 1,n
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! t = dsqrt(t^2) where t^2 are eigenvalues of X^2
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eigvalues(i) = dsqrt(eigvalues(i))
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eigvalues_mat(i,i) = eigvalues(i)*eigvalues(i)
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enddo
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call dgemm('N','N',n,n,n,1.d0,eigvectors,size(eigvectors,1), &
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eigvalues_mat,size(eigvalues_mat,1),0.d0,matrix_tmp1,size(matrix_tmp1,1))
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call dgemm('N','T',n,n,n,-1.d0,matrix_tmp1,size(matrix_tmp1,1), &
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eigvectors,size(eigvectors,1),0.d0,matrix_tmp2,size(matrix_tmp2,1))
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print*,'r2_mat = '
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do i = 1, n
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write(*,'(100(F16.10,X))')r2_mat(:,i)
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enddo
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print*,'r2_mat new = '
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do i = 1, n
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write(*,'(100(F16.10,X))')matrix_tmp2(:,i)
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@ -1964,7 +1970,8 @@ subroutine exp_matrix(X,n,exp_X)
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if(dabs(eigvalues(i)).gt.1.d-4)then
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eigvalues_mat(i,i) = dsin(eigvalues(i))/eigvalues(i)
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else ! Taylor development of sin(x)/x near x=0 = 1 - x^2/6
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eigvalues_mat(i,i) = 1.d0 - eigvalues(i)*eigvalues(i)*c_1_3*0.5d0
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eigvalues_mat(i,i) = 1.d0 - eigvalues(i)*eigvalues(i)*c_1_3*0.5d0 &
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+ eigvalues(i)*eigvalues(i)*eigvalues(i)*eigvalues(i)*c_1_3*0.025d0
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endif
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enddo
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! matrix_tmp1 = W t^-1 sin(t)
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