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minor modifs

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eginer 2022-10-27 13:57:07 +02:00
parent c2a8a17572
commit 228df587d0
2 changed files with 81 additions and 75 deletions
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10
src/tc_scf/minimize_tc_angles.irp.f
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@ -1,10 +1,12 @@
program print_angles program print_angles
implicit none implicit none
my_grid_becke = .True. my_grid_becke = .True.
! my_n_pt_r_grid = 30 my_n_pt_r_grid = 30
! my_n_pt_a_grid = 50 my_n_pt_a_grid = 50
my_n_pt_r_grid = 10 ! small grid for quick debug ! my_n_pt_r_grid = 10 ! small grid for quick debug
my_n_pt_a_grid = 14 ! small grid for quick debug ! my_n_pt_a_grid = 14 ! small grid for quick debug
touch my_n_pt_r_grid my_n_pt_a_grid
call sort_by_tc_fock
call minimize_tc_orb_angles call minimize_tc_orb_angles
end end

146
src/tc_scf/routines_rotates.irp.f
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@ -7,6 +7,7 @@ subroutine minimize_tc_orb_angles
thr_deg = thr_degen_tc thr_deg = thr_degen_tc
call print_energy_and_mos call print_energy_and_mos
i = 1 i = 1
print*,'Minimizing the angles between the TC orbitals'
do while (.not. good_angles) do while (.not. good_angles)
print*,'iteration = ',i print*,'iteration = ',i
call routine_save_rotated_mos(thr_deg,good_angles) call routine_save_rotated_mos(thr_deg,good_angles)
@ -58,14 +59,13 @@ subroutine routine_save_rotated_mos(thr_deg,good_angles)
! compute the overlap between the left and rescaled right ! compute the overlap between the left and rescaled right
call build_s_matrix(ao_num,mo_num,mo_r_coef_new,mo_r_coef_new,ao_overlap,s_mat) call build_s_matrix(ao_num,mo_num,mo_r_coef_new,mo_r_coef_new,ao_overlap,s_mat)
call give_degen(fock_diag,mo_num,thr_deg,list_degen,n_degen_list) call give_degen(fock_diag,mo_num,thr_deg,list_degen,n_degen_list)
print*,'fock_matrix_mo' !print*,'fock_matrix_mo'
do i = 1, mo_num !do i = 1, mo_num
print*,i,fock_diag(i),angle_left_right(i) ! print*,i,fock_diag(i),angle_left_right(i)
enddo !enddo
do i = 1, n_degen_list do i = 1, n_degen_list
ifirst = list_degen(1,i) ifirst = list_degen(1,i)
! if(ifirst.ne.12)cycle
ilast = list_degen(2,i) ilast = list_degen(2,i)
n_degen = ilast - ifirst +1 n_degen = ilast - ifirst +1
print*,'ifirst,n_degen = ',ifirst,n_degen print*,'ifirst,n_degen = ',ifirst,n_degen
@ -93,60 +93,50 @@ subroutine routine_save_rotated_mos(thr_deg,good_angles)
write(*,'(100(F8.4,X))')stmp(:,j) write(*,'(100(F8.4,X))')stmp(:,j)
enddo enddo
call build_s_matrix(ao_num,n_degen,mo_l_coef_tmp,mo_l_coef_tmp,ao_overlap,stmp) call build_s_matrix(ao_num,n_degen,mo_l_coef_tmp,mo_l_coef_tmp,ao_overlap,stmp)
print*,'LEFT/LEFT OVERLAP ' !print*,'LEFT/LEFT OVERLAP '
do j = 1, n_degen !do j = 1, n_degen
write(*,'(100(F16.10,X))')stmp(:,j) ! write(*,'(100(F16.10,X))')stmp(:,j)
enddo !enddo
call build_s_matrix(ao_num,n_degen,mo_r_coef_tmp,mo_r_coef_tmp,ao_overlap,stmp) call build_s_matrix(ao_num,n_degen,mo_r_coef_tmp,mo_r_coef_tmp,ao_overlap,stmp)
print*,'RIGHT/RIGHT OVERLAP ' !print*,'RIGHT/RIGHT OVERLAP '
do j = 1, n_degen !do j = 1, n_degen
write(*,'(100(F16.10,X))')stmp(:,j) ! write(*,'(100(F16.10,X))')stmp(:,j)
enddo !enddo
if(maxovl_tc)then if(maxovl_tc)then
T = 0.d0 T = 0.d0
Snew = 0.d0 Snew = 0.d0
call maxovl(n_degen, n_degen, stmp, T, Snew) call maxovl(n_degen, n_degen, stmp, T, Snew)
print*,'overlap after' !print*,'overlap after'
do j = 1, n_degen !do j = 1, n_degen
write(*,'(100(F16.10,X))')Snew(:,j) ! write(*,'(100(F16.10,X))')Snew(:,j)
enddo !enddo
call dgemm( 'N', 'N', ao_num, n_degen, n_degen, 1.d0 & call dgemm( 'N', 'N', ao_num, n_degen, n_degen, 1.d0 &
, mo_l_coef_tmp, size(mo_l_coef_tmp, 1), T(1,1), size(T, 1) & , mo_l_coef_tmp, size(mo_l_coef_tmp, 1), T(1,1), size(T, 1) &
, 0.d0, mo_l_coef_new, size(mo_l_coef_new, 1) ) , 0.d0, mo_l_coef_new, size(mo_l_coef_new, 1) )
call build_s_matrix(ao_num,n_degen,mo_l_coef_new,mo_r_coef_tmp,ao_overlap,stmp) call build_s_matrix(ao_num,n_degen,mo_l_coef_new,mo_r_coef_tmp,ao_overlap,stmp)
print*,'Overlap test' !print*,'Overlap test'
do j = 1, n_degen !do j = 1, n_degen
write(*,'(100(F16.10,X))')stmp(:,j) ! write(*,'(100(F16.10,X))')stmp(:,j)
enddo !enddo
else else
mo_l_coef_new = mo_l_coef_tmp mo_l_coef_new = mo_l_coef_tmp
endif endif
call build_s_matrix(ao_num,n_degen,mo_l_coef_new,mo_l_coef_new,ao_overlap,stmp)
print*,'LEFT/LEFT OVERLAP '
do j = 1, n_degen
write(*,'(100(F16.10,X))')stmp(:,j)
enddo
call build_s_matrix(ao_num,n_degen,mo_r_coef_tmp,mo_r_coef_tmp,ao_overlap,stmp)
print*,'RIGHT/RIGHT OVERLAP '
do j = 1, n_degen
write(*,'(100(F16.10,X))')stmp(:,j)
enddo
call impose_biorthog_svd_overlap(ao_num, n_degen, ao_overlap, mo_l_coef_new, mo_r_coef_tmp) call impose_biorthog_svd_overlap(ao_num, n_degen, ao_overlap, mo_l_coef_new, mo_r_coef_tmp)
call build_s_matrix(ao_num,n_degen,mo_l_coef_new,mo_r_coef_tmp,ao_overlap,stmp) call build_s_matrix(ao_num,n_degen,mo_l_coef_new,mo_r_coef_tmp,ao_overlap,stmp)
print*,'LAST OVERLAP ' !print*,'LAST OVERLAP '
do j = 1, n_degen !do j = 1, n_degen
write(*,'(100(F16.10,X))')stmp(:,j) ! write(*,'(100(F16.10,X))')stmp(:,j)
enddo !enddo
call build_s_matrix(ao_num,n_degen,mo_l_coef_new,mo_l_coef_new,ao_overlap,stmp) call build_s_matrix(ao_num,n_degen,mo_l_coef_new,mo_l_coef_new,ao_overlap,stmp)
print*,'LEFT OVERLAP ' !print*,'LEFT OVERLAP '
do j = 1, n_degen !do j = 1, n_degen
write(*,'(100(F16.10,X))')stmp(:,j) ! write(*,'(100(F16.10,X))')stmp(:,j)
enddo !enddo
call build_s_matrix(ao_num,n_degen,mo_r_coef_tmp,mo_r_coef_tmp,ao_overlap,stmp) call build_s_matrix(ao_num,n_degen,mo_r_coef_tmp,mo_r_coef_tmp,ao_overlap,stmp)
print*,'RIGHT OVERLAP ' !print*,'RIGHT OVERLAP '
do j = 1, n_degen !do j = 1, n_degen
write(*,'(100(F16.10,X))')stmp(:,j) ! write(*,'(100(F16.10,X))')stmp(:,j)
enddo !enddo
do j = 1, n_degen do j = 1, n_degen
mo_l_coef_good(1:ao_num,j+ifirst-1) = mo_l_coef_new(1:ao_num,j) mo_l_coef_good(1:ao_num,j+ifirst-1) = mo_l_coef_new(1:ao_num,j)
mo_r_coef_good(1:ao_num,j+ifirst-1) = mo_r_coef_tmp(1:ao_num,j) mo_r_coef_good(1:ao_num,j+ifirst-1) = mo_r_coef_tmp(1:ao_num,j)
@ -157,29 +147,21 @@ subroutine routine_save_rotated_mos(thr_deg,good_angles)
enddo enddo
allocate(stmp(mo_num, mo_num)) allocate(stmp(mo_num, mo_num))
print*,'l coef'
do i = 1, mo_num
write(*,'(100(F8.4,X))')mo_l_coef_good(:,i)
enddo
print*,'r coef'
do i = 1, mo_num
write(*,'(100(F8.4,X))')mo_r_coef_good(:,i)
enddo
call build_s_matrix(ao_num,mo_num,mo_l_coef_good,mo_r_coef_good,ao_overlap,stmp) call build_s_matrix(ao_num,mo_num,mo_l_coef_good,mo_r_coef_good,ao_overlap,stmp)
print*,'LEFT/RIGHT OVERLAP ' !print*,'LEFT/RIGHT OVERLAP '
do j = 1, mo_num !do j = 1, mo_num
write(*,'(100(F16.10,X))')stmp(:,j) ! write(*,'(100(F16.10,X))')stmp(:,j)
enddo !enddo
call build_s_matrix(ao_num,mo_num,mo_l_coef_good,mo_l_coef_good,ao_overlap,stmp) call build_s_matrix(ao_num,mo_num,mo_l_coef_good,mo_l_coef_good,ao_overlap,stmp)
print*,'LEFT/LEFT OVERLAP ' !print*,'LEFT/LEFT OVERLAP '
do j = 1, mo_num !do j = 1, mo_num
write(*,'(100(F16.10,X))')stmp(:,j) ! write(*,'(100(F16.10,X))')stmp(:,j)
enddo !enddo
call build_s_matrix(ao_num,mo_num,mo_r_coef_good,mo_r_coef_good,ao_overlap,stmp) call build_s_matrix(ao_num,mo_num,mo_r_coef_good,mo_r_coef_good,ao_overlap,stmp)
print*,'RIGHT/RIGHT OVERLAP ' !print*,'RIGHT/RIGHT OVERLAP '
do j = 1, mo_num !do j = 1, mo_num
write(*,'(100(F16.10,X))')stmp(:,j) ! write(*,'(100(F16.10,X))')stmp(:,j)
enddo !enddo
mo_r_coef = mo_r_coef_good mo_r_coef = mo_r_coef_good
mo_l_coef = mo_l_coef_good mo_l_coef = mo_l_coef_good
call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef) call ezfio_set_bi_ortho_mos_mo_l_coef(mo_l_coef)
@ -191,6 +173,7 @@ subroutine routine_save_rotated_mos(thr_deg,good_angles)
double precision :: max_angle double precision :: max_angle
max_angle = maxval(new_angles) max_angle = maxval(new_angles)
good_angles = max_angle.lt.45.d0 good_angles = max_angle.lt.45.d0
print*,'max_angle = ',max_angle
end end
@ -221,20 +204,20 @@ subroutine orthog_functions(m,n,coef,overlap)
integer :: j integer :: j
allocate(stmp(n,n)) allocate(stmp(n,n))
call build_s_matrix(m,n,coef,coef,overlap,stmp) call build_s_matrix(m,n,coef,coef,overlap,stmp)
print*,'overlap before' ! print*,'overlap before'
do j = 1, n ! do j = 1, n
write(*,'(100(F16.10,X))')stmp(:,j) ! write(*,'(100(F16.10,X))')stmp(:,j)
enddo ! enddo
call impose_orthog_svd_overlap(m, n, coef,overlap) call impose_orthog_svd_overlap(m, n, coef,overlap)
call build_s_matrix(m,n,coef,coef,overlap,stmp) call build_s_matrix(m,n,coef,coef,overlap,stmp)
do j = 1, n do j = 1, n
coef(1,:m) *= 1.d0/dsqrt(stmp(j,j)) coef(1,:m) *= 1.d0/dsqrt(stmp(j,j))
enddo enddo
print*,'overlap after'
call build_s_matrix(m,n,coef,coef,overlap,stmp) call build_s_matrix(m,n,coef,coef,overlap,stmp)
do j = 1, n !print*,'overlap after'
write(*,'(100(F16.10,X))')stmp(:,j) !do j = 1, n
enddo ! write(*,'(100(F16.10,X))')stmp(:,j)
!enddo
end end
subroutine print_angles_tc subroutine print_angles_tc
@ -261,3 +244,24 @@ subroutine print_energy_and_mos
write(*,'(I3,X,100(F16.10,X))')i,Fock_matrix_tc_mo_tot(i,i),overlap_mo_l(i,i)*overlap_mo_r(i,i),angle_left_right(i) write(*,'(I3,X,100(F16.10,X))')i,Fock_matrix_tc_mo_tot(i,i),overlap_mo_l(i,i)*overlap_mo_r(i,i),angle_left_right(i)
enddo enddo
end end
subroutine sort_by_tc_fock
implicit none
integer, allocatable :: iorder(:)
double precision, allocatable :: mo_l_tmp(:,:), mo_r_tmp(:,:),fock(:)
allocate(iorder(mo_num),fock(mo_num),mo_l_tmp(ao_num, mo_num),mo_r_tmp(ao_num,mo_num))
integer :: i
mo_l_tmp = mo_l_coef
mo_r_tmp = mo_r_coef
do i = 1, mo_num
iorder(i) = i
fock(i) = Fock_matrix_tc_mo_tot(i,i)
enddo
call dsort(fock,iorder,mo_num)
do i = 1, mo_num
mo_l_coef(1:ao_num,i) = mo_l_tmp(1:ao_num,iorder(i))
mo_r_coef(1:ao_num,i) = mo_r_tmp(1:ao_num,iorder(i))
enddo
touch mo_l_coef mo_r_coef
end