Merge pull request #33 from QuantumPackage/dev-stable

Dev stable

bin/qp_convert_output_to_ezfio

@@ -309,10 +309,19 @@ def write_ezfio(res, filename):
 
     MoMatrix = []
     sym0 = [i.sym for i in res.mo_sets[MO_type]]
-    sym = [i.sym for i in res.mo_sets[MO_type]]
+    sym  = [i.sym for i in res.mo_sets[MO_type]]
     for i in range(len(sym)):
         sym[MOmap[i]] = sym0[i]
 
+    irrep = {}
+    for i in sym:
+      irrep[i] = 0
+
+    for i, j in enumerate(irrep.keys()):
+      irrep[j] = i+1
+
+    sym = [ irrep[k] for k in sym ]
+
     MoMatrix = []
     for i in range(len(MOs)):
         m = MOs[i]
@@ -329,6 +338,7 @@ def write_ezfio(res, filename):
     ezfio.set_mo_basis_mo_num(mo_num)
     ezfio.set_mo_basis_mo_coef(MoMatrix)
     ezfio.set_mo_basis_mo_occ(OccNum)
+    ezfio.set_mo_basis_mo_symmetry(sym)
 
     print("OK")
 

plugins/local/tc_scf/routines_rotates.irp.f

@@ -103,7 +103,7 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
   double precision, allocatable :: stmp(:,:), T(:,:), Snew(:,:), smat2(:,:)
   double precision, allocatable :: mo_l_coef_tmp(:,:), mo_r_coef_tmp(:,:), mo_l_coef_new(:,:)
 
-  E_thr = 1d-8
+  E_thr = 1d-04
   E_old = TC_HF_energy
   allocate(mo_l_coef_old(ao_num,mo_num), mo_r_coef_old(ao_num,mo_num))
   mo_r_coef_old = mo_r_coef
@@ -164,10 +164,42 @@ subroutine routine_save_rotated_mos(thr_deg, good_angles)
     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))
     allocate(T(n_degen,n_degen), Snew(n_degen,n_degen))
 
-    do j = 1, n_degen
-      mo_r_coef_tmp(1:ao_num,j) = mo_r_coef_new(1:ao_num,list_degen(i,j))
-      mo_l_coef_tmp(1:ao_num,j) = mo_l_coef(1:ao_num,list_degen(i,j))
-    enddo
+    print*,'Right orbitals before'
+     do j = 1, n_degen
+       write(*,'(100(F16.10,X))') mo_r_coef_new(1:ao_num,list_degen(i,j))
+     enddo
+    print*,'Left orbitals before'
+     do j = 1, n_degen
+       write(*,'(100(F16.10,X))')mo_l_coef(1:ao_num,list_degen(i,j)) 
+     enddo
+    if(angle_left_right(list_degen(i,1)).gt.80.d0.and.n_degen==2)then
+       integer :: i_list, j_list
+       i_list = list_degen(i,1)
+       j_list = list_degen(i,2)
+       print*,'Huge angle !!! == ',angle_left_right(list_degen(i,1)),angle_left_right(list_degen(i,2))
+       print*,'i_list = ',i_list
+       print*,'i_list = ',j_list
+       print*,'Swapping left/right orbitals'
+       call print_strong_overlap(i_list, j_list)
+       mo_r_coef_tmp(1:ao_num,1) = mo_r_coef_new(1:ao_num,i_list)
+       mo_r_coef_tmp(1:ao_num,2) = mo_l_coef(1:ao_num,i_list)
+       mo_l_coef_tmp(1:ao_num,1) = mo_l_coef(1:ao_num,j_list)
+       mo_l_coef_tmp(1:ao_num,2) = mo_r_coef_new(1:ao_num,j_list)
+    else
+     do j = 1, n_degen
+       print*,'i_list = ',list_degen(i,j)
+       mo_r_coef_tmp(1:ao_num,j) = mo_r_coef_new(1:ao_num,list_degen(i,j))
+       mo_l_coef_tmp(1:ao_num,j) = mo_l_coef(1:ao_num,list_degen(i,j))
+     enddo
+    endif
+    print*,'Right orbitals '
+     do j = 1, n_degen
+       write(*,'(100(F16.10,X))')mo_r_coef_tmp(1:ao_num,j) 
+     enddo
+    print*,'Left orbitals '
+     do j = 1, n_degen
+       write(*,'(100(F16.10,X))')mo_l_coef_tmp(1:ao_num,j) 
+     enddo
     ! Orthogonalization of right functions
     print *, ' Orthogonalization of RIGHT functions'
     print *, ' ------------------------------------'
@@ -445,3 +477,31 @@ subroutine sort_by_tc_fock
 
 end
 
+
+subroutine print_strong_overlap(i_list, j_list)
+ implicit none
+ integer, intent(in) :: i_list,j_list
+ double precision :: o_i, o_j,o_ij
+ double precision :: s_mat_r(2,2),s_mat_l(2,2)
+ o_i = dsqrt(overlap_mo_r(i_list, i_list))
+ o_j = dsqrt(overlap_mo_r(j_list, j_list))
+ o_ij = overlap_mo_r(j_list, i_list)
+ s_mat_r(1,1) = o_i*o_i
+ s_mat_r(2,1) = o_ij/(o_i * o_j)
+ s_mat_r(2,2) = o_j*o_j
+ s_mat_r(1,2) = s_mat_r(2,1)
+ print*,'Right overlap matrix '
+ write(*,'(2(F10.5,X))')s_mat_r(1:2,1)
+ write(*,'(2(F10.5,X))')s_mat_r(1:2,2)
+ o_i = dsqrt(overlap_mo_l(i_list, i_list))
+ o_j = dsqrt(overlap_mo_l(j_list, j_list))
+ o_ij = overlap_mo_l(j_list, i_list)
+ s_mat_l(1,1) = o_i*o_i
+ s_mat_l(2,1) = o_ij/(o_i * o_j)
+ s_mat_l(2,2) = o_j*o_j
+ s_mat_l(1,2) = s_mat_l(2,1)
+ print*,'Left overlap matrix '
+ write(*,'(2(F10.5,X))')s_mat_l(1:2,1)
+ write(*,'(2(F10.5,X))')s_mat_l(1:2,2)
+
+end

src/mo_basis/EZFIO.cfg

@@ -32,6 +32,12 @@ doc: |MO| occupation numbers
 interface: ezfio
 size: (mo_basis.mo_num)
 
+[mo_symmetry]
+type: integer
+doc: MOs with the same integer belong to the same irrep.
+interface: ezfio
+size: (mo_basis.mo_num)
+
 [mo_class]
 type: MO_class
 doc: [ Core | Inactive | Active | Virtual | Deleted ], as defined by :ref:`qp_set_mo_class`

src/mo_one_e_ints/spread_dipole_mo.irp.f

@@ -58,3 +58,21 @@ END_PROVIDER
       )
 END_PROVIDER
 
+ BEGIN_PROVIDER [double precision, mo_spread_centered_x, (mo_num, mo_num) ]
+&BEGIN_PROVIDER [double precision, mo_spread_centered_y, (mo_num, mo_num) ]
+&BEGIN_PROVIDER [double precision, mo_spread_centered_z, (mo_num, mo_num) ]
+ BEGIN_DOC
+ ! 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
+ ! 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
+ ! 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
+ END_DOC
+ implicit none
+ integer :: i,j
+ do i = 1, mo_num
+  do j = 1, mo_num
+   mo_spread_centered_x(j,i) = mo_spread_x(j,i) - mo_dipole_x(j,i)**2
+   mo_spread_centered_y(j,i) = mo_spread_y(j,i) - mo_dipole_y(j,i)**2
+   mo_spread_centered_z(j,i) = mo_spread_z(j,i) - mo_dipole_z(j,i)**2
+  enddo
+ enddo
+END_PROVIDER

src/utils/linear_algebra.irp.f

@@ -1920,8 +1920,12 @@ subroutine exp_matrix(X,n,exp_X)
  call get_A_squared(X,n,r2_mat)
  call lapack_diagd(eigvalues,eigvectors,r2_mat,n,n) 
  eigvalues=-eigvalues
+ do i = 1,n
+  ! t = dsqrt(t^2) where t^2 are eigenvalues of X^2
+  eigvalues(i) = dsqrt(eigvalues(i)) 
+ enddo
 
- if(.False.)then
+ if(.false.)then
  !!! For debugging and following the book intermediate
    ! rebuilding the matrix : X^2 = -W t^2 W^T as in 3.1.30 
    ! matrix_tmp1 = W t^2 
@@ -1932,14 +1936,16 @@ subroutine exp_matrix(X,n,exp_X)
    enddo
    eigvalues_mat=0.d0
    do i = 1,n
-    ! t = dsqrt(t^2) where t^2 are eigenvalues of X^2
-    eigvalues(i) = dsqrt(eigvalues(i)) 
     eigvalues_mat(i,i) = eigvalues(i)*eigvalues(i)
    enddo
    call dgemm('N','N',n,n,n,1.d0,eigvectors,size(eigvectors,1), &
    eigvalues_mat,size(eigvalues_mat,1),0.d0,matrix_tmp1,size(matrix_tmp1,1))
    call dgemm('N','T',n,n,n,-1.d0,matrix_tmp1,size(matrix_tmp1,1), &
    eigvectors,size(eigvectors,1),0.d0,matrix_tmp2,size(matrix_tmp2,1))
+   print*,'r2_mat = '
+   do i = 1, n
+    write(*,'(100(F16.10,X))')r2_mat(:,i)
+   enddo
    print*,'r2_mat new = '
    do i = 1, n
     write(*,'(100(F16.10,X))')matrix_tmp2(:,i)
@@ -1964,7 +1970,8 @@ subroutine exp_matrix(X,n,exp_X)
   if(dabs(eigvalues(i)).gt.1.d-4)then
    eigvalues_mat(i,i) = dsin(eigvalues(i))/eigvalues(i)
   else ! Taylor development of sin(x)/x near x=0 = 1 - x^2/6
-   eigvalues_mat(i,i) = 1.d0 - eigvalues(i)*eigvalues(i)*c_1_3*0.5d0
+   eigvalues_mat(i,i) = 1.d0 - eigvalues(i)*eigvalues(i)*c_1_3*0.5d0 &
+                             + eigvalues(i)*eigvalues(i)*eigvalues(i)*eigvalues(i)*c_1_3*0.025d0
   endif
  enddo
  ! matrix_tmp1 = W t^-1 sin(t)