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Merge branch 'dev-stable' of github.com:QuantumPackage/qp2 into dev-stable
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This commit is contained in:
Anthony Scemama 2024-02-28 18:15:32 +01:00
commit b108b69726
11 changed files with 149 additions and 53 deletions
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8
bin/qp_convert_output_to_ezfio
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@ -224,14 +224,18 @@ def write_ezfio(res, filename):
exponent += [p.expo for p in b.prim]
ang_mom.append(str.count(s, "z"))
shell_prim_num.append(len(b.prim))
shell_index += [nshell_tot+1] * len(b.prim)
shell_index += [nshell_tot] * len(b.prim)
shell_num = len(ang_mom)
assert(shell_index[0] = 1)
assert(shell_index[-1] = shell_num)
# ~#~#~#~#~ #
# W r i t e #
# ~#~#~#~#~ #
ezfio.set_basis_basis("Read from ResultsFile")
ezfio.set_basis_shell_num(len(ang_mom))
ezfio.set_basis_shell_num(shell_num)
ezfio.set_basis_basis_nucleus_index(nucl_index)
ezfio.set_basis_prim_num(len(coefficient))

45
plugins/local/cipsi_tc_bi_ortho/run_pt2_slave.irp.f
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@ -31,11 +31,12 @@ subroutine run_pt2_slave(thread,iproc,energy)
double precision, intent(in) :: energy(N_states_diag)
integer, intent(in) :: thread, iproc
if (N_det > 100000 ) then
call run_pt2_slave_large(thread,iproc,energy)
else
call run_pt2_slave_small(thread,iproc,energy)
endif
call run_pt2_slave_large(thread,iproc,energy)
! if (N_det > 100000 ) then
! call run_pt2_slave_large(thread,iproc,energy)
! else
! call run_pt2_slave_small(thread,iproc,energy)
! endif
end
subroutine run_pt2_slave_small(thread,iproc,energy)
@ -178,15 +179,12 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
type(pt2_type) :: pt2_data
integer :: n_tasks, k, N
integer :: i_generator, subset
integer :: ifirst
integer :: bsize ! Size of selection buffers
logical :: sending
double precision :: time_shift
PROVIDE global_selection_buffer global_selection_buffer_lock
call random_number(time_shift)
time_shift = time_shift*15.d0
zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
@ -198,15 +196,13 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
zmq_socket_push = new_zmq_push_socket(thread)
ifirst = 0
b%N = 0
buffer_ready = .False.
n_tasks = 1
sending = .False.
done = .False.
double precision :: time0, time1
call wall_time(time0)
time0 = time0+time_shift
do while (.not.done)
integer, external :: get_tasks_from_taskserver
@ -233,28 +229,29 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
ASSERT (b%N == bsize)
endif
double precision :: time0, time1
call wall_time(time0)
call pt2_alloc(pt2_data,N_states)
b%cur = 0
call select_connected(i_generator,energy,pt2_data,b,subset,pt2_F(i_generator))
call wall_time(time1)
integer, external :: tasks_done_to_taskserver
if (tasks_done_to_taskserver(zmq_to_qp_run_socket,worker_id,task_id,n_tasks) == -1) then
done = .true.
endif
call sort_selection_buffer(b)
call wall_time(time1)
! if (time1-time0 > 15.d0) then
call omp_set_lock(global_selection_buffer_lock)
global_selection_buffer%mini = b%mini
call merge_selection_buffers(b,global_selection_buffer)
b%cur=0
call omp_unset_lock(global_selection_buffer_lock)
call wall_time(time0)
! endif
call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
if ( iproc == 1 .or. i_generator < 100 .or. done) then
call omp_set_lock(global_selection_buffer_lock)
global_selection_buffer%mini = b%mini
call merge_selection_buffers(b,global_selection_buffer)
if (ifirst /= 0 ) then
b%cur=0
else
ifirst = 1
endif
call omp_unset_lock(global_selection_buffer_lock)
if ( iproc == 1 ) then
call omp_set_lock(global_selection_buffer_lock)
call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending)
global_selection_buffer%cur = 0

29
plugins/local/cipsi_tc_bi_ortho/run_selection_slave.irp.f
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@ -5,19 +5,22 @@ subroutine run_selection_slave(thread, iproc, energy)
implicit none
double precision, intent(in) :: energy(N_states)
integer, intent(in) :: thread, iproc
double precision, intent(in) :: energy(N_states)
integer, intent(in) :: thread, iproc
integer :: rc, i
integer :: rc, i
integer :: worker_id, task_id(1), ctask, ltask
character*(512) :: task
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_socket_push
integer(ZMQ_PTR), external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR), external :: new_zmq_push_socket
type(selection_buffer) :: buf, buf2
type(pt2_type) :: pt2_data
logical :: done, buffer_ready
integer :: worker_id, task_id(1), ctask, ltask
character*(512) :: task
integer(ZMQ_PTR),external :: new_zmq_to_qp_run_socket
integer(ZMQ_PTR) :: zmq_to_qp_run_socket
integer(ZMQ_PTR), external :: new_zmq_push_socket
integer(ZMQ_PTR) :: zmq_socket_push
type(selection_buffer) :: buf, buf2
logical :: done, buffer_ready
type(pt2_type) :: pt2_data
PROVIDE psi_bilinear_matrix_columns_loc psi_det_alpha_unique psi_det_beta_unique
PROVIDE psi_bilinear_matrix_rows psi_det_sorted_tc_order psi_bilinear_matrix_order
@ -64,7 +67,7 @@ subroutine run_selection_slave(thread, iproc, energy)
stop '-1'
end if
end if
call select_connected(i_generator, energy, pt2_data, buf,subset, pt2_F(i_generator))
call select_connected(i_generator, energy, pt2_data, buf, subset, pt2_F(i_generator))
endif
integer, external :: task_done_to_taskserver

3
plugins/local/cipsi_tc_bi_ortho/zmq_selection.irp.f
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@ -11,7 +11,7 @@ subroutine ZMQ_selection(N_in, pt2_data)
integer, external :: omp_get_thread_num
type(pt2_type), intent(inout) :: pt2_data
PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators
! PROVIDE psi_det psi_coef N_det qp_max_mem N_states pt2_F s2_eig N_det_generators
N = max(N_in,1)
N = min(N, (elec_alpha_num * (mo_num-elec_alpha_num))**2)
@ -61,7 +61,6 @@ subroutine ZMQ_selection(N_in, pt2_data)
ipos=1
task = ' '
do i= 1, N_det_generators
do j=1,pt2_F(i)
write(task(ipos:ipos+30),'(I9,1X,I9,1X,I9,''|'')') j, i, N

70
plugins/local/tc_scf/routines_rotates.irp.f
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@ -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

8
src/cipsi/run_pt2_slave.irp.f
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@ -186,6 +186,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
type(pt2_type) :: pt2_data
integer :: n_tasks, k, N
integer :: i_generator, subset
integer :: ifirst
integer :: bsize ! Size of selection buffers
logical :: sending
@ -202,6 +203,7 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
zmq_socket_push = new_zmq_push_socket(thread)
ifirst = 0
b%N = 0
buffer_ready = .False.
n_tasks = 1
@ -250,7 +252,11 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
call omp_set_lock(global_selection_buffer_lock)
global_selection_buffer%mini = b%mini
call merge_selection_buffers(b,global_selection_buffer)
b%cur=0
if (ifirst /= 0 ) then
b%cur=0
else
ifirst = 1
endif
call omp_unset_lock(global_selection_buffer_lock)
if ( iproc == 1 ) then
call omp_set_lock(global_selection_buffer_lock)

2
src/cipsi/run_selection_slave.irp.f
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@ -65,7 +65,7 @@ subroutine run_selection_slave(thread,iproc,energy)
stop '-1'
end if
end if
call select_connected(i_generator,energy,pt2_data,buf,subset,pt2_F(i_generator))
call select_connected(i_generator, energy, pt2_data, buf, subset, pt2_F(i_generator))
endif
integer, external :: task_done_to_taskserver

18
src/mo_one_e_ints/spread_dipole_mo.irp.f
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@ -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

1
src/tools/diagonalize_h.irp.f
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@ -20,4 +20,5 @@ subroutine routine
call diagonalize_CI
print*,'N_det = ',N_det
call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
call print_mol_properties
end

3
src/tools/print_energy.irp.f
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@ -14,5 +14,6 @@ end
subroutine run
implicit none
print *, psi_energy + nuclear_repulsion
call print_mol_properties
print *, psi_energy + nuclear_repulsion
end

15
src/utils/linear_algebra.irp.f
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@ -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)