mirror of
https://github.com/QuantumPackage/qp2.git
synced 2024-12-21 11:03:29 +01:00
Merge branch 'dev' of github.com:QuantumPackage/qp2 into dev
This commit is contained in:
commit
1274efa367
@ -7,12 +7,13 @@ setting all MOs as Active, except the n/2 first ones which are set as Core.
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If pseudo-potentials are used, all the MOs are set as Active.
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Usage:
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qp_set_frozen_core [-q|--query] [(-l|-s|--large|--small)] EZFIO_DIR
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qp_set_frozen_core [-q|--query] [(-l|-s|-u|--large|--small|--unset)] EZFIO_DIR
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Options:
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-q --query Prints in the standard output the number of frozen MOs
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-l --large Use a small core
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-s --small Use a large core
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-u --unset Unset frozen core
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Default numbers of frozen electrons:
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@ -88,7 +89,9 @@ def main(arguments):
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elif charge <= 54: n_frozen += 9
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elif charge <= 86: n_frozen += 18
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elif charge <= 118: n_frozen += 27
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elif arguments["--unset"]:
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n_frozen = 0
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else: # default
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for charge in ezfio.nuclei_nucl_charge:
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if charge <= 4: pass
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@ -1,7 +1,7 @@
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! Spherical to cartesian transformation matrix obtained with
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! Horton (http://theochem.github.com/horton/, 2015)
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! First index is the index of the carteisan AO, obtained by ao_power_index
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! First index is the index of the cartesian AO, obtained by ao_power_index
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! Second index is the index of the spherical AO
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BEGIN_PROVIDER [ double precision, cart_to_sphe_0, (1,1) ]
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@ -291,7 +291,7 @@ subroutine ZMQ_pt2(E, pt2_data, pt2_data_err, relative_error, N_in)
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print '(A)', '========== ======================= ===================== ===================== ==========='
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print '(A)', ' Samples Energy Variance Norm^2 Seconds'
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print '(A)', ' Samples Energy Variance Norm^2 Seconds'
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print '(A)', '========== ======================= ===================== ===================== ==========='
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PROVIDE global_selection_buffer
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@ -523,21 +523,21 @@ subroutine pt2_collector(zmq_socket_pull, E, relative_error, pt2_data, pt2_data_
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! 1/(N-1.5) : see Brugger, The American Statistician (23) 4 p. 32 (1969)
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if(c > 2) then
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eqt = dabs((pt2_data_S2(t) % pt2(pt2_stoch_istate) / c) - (pt2_data_S(t) % pt2(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
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eqt = sqrt(eqt / (dble(c) - 1.5d0))
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eqt = dsqrt(eqt / (dble(c) - 1.5d0))
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pt2_data_err % pt2(pt2_stoch_istate) = eqt
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eqt = dabs((pt2_data_S2(t) % variance(pt2_stoch_istate) / c) - (pt2_data_S(t) % variance(pt2_stoch_istate)/c)**2) ! dabs for numerical stability
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eqt = sqrt(eqt / (dble(c) - 1.5d0))
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eqt = dsqrt(eqt / (dble(c) - 1.5d0))
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pt2_data_err % variance(pt2_stoch_istate) = eqt
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eqta(:) = dabs((pt2_data_S2(t) % overlap(:,pt2_stoch_istate) / c) - (pt2_data_S(t) % overlap(:,pt2_stoch_istate)/c)**2) ! dabs for numerical stability
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eqta(:) = sqrt(eqta(:) / (dble(c) - 1.5d0))
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eqta(:) = dsqrt(eqta(:) / (dble(c) - 1.5d0))
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pt2_data_err % overlap(:,pt2_stoch_istate) = eqta(:)
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if ((time - time1 > 1.d0) .or. (n==N_det_generators)) then
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time1 = time
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print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.4)', c, &
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print '(I10, X, F12.6, X, G10.3, X, F10.6, X, G10.3, X, F10.6, X, G10.3, X, F10.1)', c, &
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pt2_data % pt2(pt2_stoch_istate) +E, &
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pt2_data_err % pt2(pt2_stoch_istate), &
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pt2_data % variance(pt2_stoch_istate), &
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@ -842,9 +842,8 @@ END_PROVIDER
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do t=1, pt2_N_teeth
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tooth_width = tilde_cW(pt2_n_0(t+1)) - tilde_cW(pt2_n_0(t))
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if (tooth_width == 0.d0) then
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tooth_width = sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1)))
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tooth_width = max(1.d-15,sum(tilde_w(pt2_n_0(t):pt2_n_0(t+1))))
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endif
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ASSERT(tooth_width > 0.d0)
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do i=pt2_n_0(t)+1, pt2_n_0(t+1)
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pt2_w(i) = tilde_w(i) * pt2_W_T / tooth_width
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end do
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@ -116,10 +116,10 @@ subroutine run_pt2_slave_small(thread,iproc,energy)
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do k=1,n_tasks
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call pt2_alloc(pt2_data(k),N_states)
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b%cur = 0
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double precision :: time2
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call wall_time(time2)
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! double precision :: time2
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! call wall_time(time2)
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call select_connected(i_generator(k),energy,pt2_data(k),b,subset(k),pt2_F(i_generator(k)))
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call wall_time(time1)
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! call wall_time(time1)
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! print *, i_generator(1), time1-time2, n_tasks, pt2_F(i_generator(1))
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enddo
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call wall_time(time1)
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@ -190,8 +190,12 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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integer :: bsize ! Size of selection buffers
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logical :: sending
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double precision :: time_shift
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PROVIDE global_selection_buffer global_selection_buffer_lock
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call random_number(time_shift)
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time_shift = time_shift*15.d0
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zmq_to_qp_run_socket = new_zmq_to_qp_run_socket()
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@ -209,6 +213,9 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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sending = .False.
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done = .False.
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double precision :: time0, time1
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call wall_time(time0)
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time0 = time0+time_shift
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do while (.not.done)
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integer, external :: get_tasks_from_taskserver
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@ -244,19 +251,24 @@ subroutine run_pt2_slave_large(thread,iproc,energy)
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done = .true.
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endif
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call sort_selection_buffer(b)
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call omp_set_lock(global_selection_buffer_lock)
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global_selection_buffer%mini = b%mini
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call merge_selection_buffers(b,global_selection_buffer)
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b%cur=0
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call omp_unset_lock(global_selection_buffer_lock)
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call wall_time(time1)
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! if (time1-time0 > 15.d0) then
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call omp_set_lock(global_selection_buffer_lock)
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global_selection_buffer%mini = b%mini
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call merge_selection_buffers(b,global_selection_buffer)
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b%cur=0
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call omp_unset_lock(global_selection_buffer_lock)
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call wall_time(time0)
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! endif
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call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
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if ( iproc == 1 .or. i_generator < 100 .or. done) then
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call omp_set_lock(global_selection_buffer_lock)
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call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
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call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), global_selection_buffer, (/task_id/), 1,sending)
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global_selection_buffer%cur = 0
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call omp_unset_lock(global_selection_buffer_lock)
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else
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call push_pt2_results_async_recv(zmq_socket_push,b%mini,sending)
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call push_pt2_results_async_send(zmq_socket_push, (/i_generator/), (/pt2_data/), b, (/task_id/), 1,sending)
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endif
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@ -474,17 +474,11 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d
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! endif
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do i=1,fullinteresting(0)
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do k=1,N_int
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fullminilist(k,1,i) = psi_det_sorted(k,1,fullinteresting(i))
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fullminilist(k,2,i) = psi_det_sorted(k,2,fullinteresting(i))
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enddo
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fullminilist(:,:,i) = psi_det_sorted(:,:,fullinteresting(i))
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enddo
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do i=1,interesting(0)
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do k=1,N_int
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minilist(k,1,i) = psi_det_sorted(k,1,interesting(i))
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minilist(k,2,i) = psi_det_sorted(k,2,interesting(i))
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enddo
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minilist(:,:,i) = psi_det_sorted(:,:,interesting(i))
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enddo
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do s2=s1,2
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@ -1558,7 +1552,7 @@ subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
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use bitmasks
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implicit none
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BEGIN_DOC
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! Gives the inidices(+1) of the bits set to 1 in the bit string
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! Gives the indices(+1) of the bits set to 1 in the bit string
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END_DOC
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integer, intent(in) :: Nint
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integer(bit_kind), intent(in) :: string(Nint)
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@ -92,38 +92,51 @@ subroutine merge_selection_buffers(b1, b2)
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allocate(val(sze), detmp(N_int, 2, sze))
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i1=1
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i2=1
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do i=1,nmwen
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if ( (i1 > b1%cur).and.(i2 > b2%cur) ) then
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exit
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else if (i1 > b1%cur) then
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val(i) = b2%val(i2)
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detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2)
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detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2)
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i2=i2+1
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else if (i2 > b2%cur) then
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val(i) = b1%val(i1)
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detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1)
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detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1)
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i1=i1+1
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else
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if (b1%val(i1) <= b2%val(i2)) then
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val(i) = b1%val(i1)
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detmp(1:N_int,1,i) = b1%det(1:N_int,1,i1)
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detmp(1:N_int,2,i) = b1%det(1:N_int,2,i1)
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i1=i1+1
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select case (N_int)
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BEGIN_TEMPLATE
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case $case
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do i=1,nmwen
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if ( (i1 > b1%cur).and.(i2 > b2%cur) ) then
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exit
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else if (i1 > b1%cur) then
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val(i) = b2%val(i2)
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detmp(1:$N_int,1,i) = b2%det(1:$N_int,1,i2)
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detmp(1:$N_int,2,i) = b2%det(1:$N_int,2,i2)
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i2=i2+1
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else if (i2 > b2%cur) then
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val(i) = b1%val(i1)
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detmp(1:$N_int,1,i) = b1%det(1:$N_int,1,i1)
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detmp(1:$N_int,2,i) = b1%det(1:$N_int,2,i1)
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i1=i1+1
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else
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val(i) = b2%val(i2)
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detmp(1:N_int,1,i) = b2%det(1:N_int,1,i2)
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detmp(1:N_int,2,i) = b2%det(1:N_int,2,i2)
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i2=i2+1
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if (b1%val(i1) <= b2%val(i2)) then
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val(i) = b1%val(i1)
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detmp(1:$N_int,1,i) = b1%det(1:$N_int,1,i1)
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detmp(1:$N_int,2,i) = b1%det(1:$N_int,2,i1)
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i1=i1+1
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else
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val(i) = b2%val(i2)
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detmp(1:$N_int,1,i) = b2%det(1:$N_int,1,i2)
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detmp(1:$N_int,2,i) = b2%det(1:$N_int,2,i2)
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i2=i2+1
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endif
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endif
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endif
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enddo
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enddo
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do i=nmwen+1,b2%N
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val(i) = 0.d0
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! detmp(1:$N_int,1,i) = 0_bit_kind
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! detmp(1:$N_int,2,i) = 0_bit_kind
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enddo
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SUBST [ case, N_int ]
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(1); 1;;
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(2); 2;;
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(3); 3;;
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(4); 4;;
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default; N_int;;
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END_TEMPLATE
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end select
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deallocate(b2%det, b2%val)
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do i=nmwen+1,b2%N
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val(i) = 0.d0
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detmp(1:N_int,1:2,i) = 0_bit_kind
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||||
enddo
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b2%det => detmp
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b2%val => val
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b2%mini = min(b2%mini,b2%val(b2%N))
|
||||
|
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@ -779,6 +779,7 @@ subroutine binary_search_cfg(cfgInp,addcfg)
|
||||
end subroutine
|
||||
|
||||
BEGIN_PROVIDER [ integer, psi_configuration_to_psi_det, (2,N_configuration) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_configuration_n_det, (N_configuration) ]
|
||||
&BEGIN_PROVIDER [ integer, psi_configuration_to_psi_det_data, (N_det) ]
|
||||
|
||||
implicit none
|
||||
@ -867,6 +868,29 @@ end subroutine
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||||
enddo
|
||||
|
||||
deallocate(dets, old_order)
|
||||
integer :: ndet_conf
|
||||
do i = 1, N_configuration
|
||||
ndet_conf = psi_configuration_to_psi_det(2,i) - psi_configuration_to_psi_det(1,i) + 1
|
||||
psi_configuration_n_det(i) = ndet_conf
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
BEGIN_PROVIDER [ integer, n_elec_alpha_for_psi_configuration, (N_configuration)]
|
||||
implicit none
|
||||
integer :: i,j,k,l
|
||||
integer(bit_kind) :: det_tmp(N_int,2),det_alpha(N_int)
|
||||
n_elec_alpha_for_psi_configuration = 0
|
||||
do i = 1, N_configuration
|
||||
j = psi_configuration_to_psi_det(2,i)
|
||||
det_tmp(:,:) = psi_det(:,:,j)
|
||||
k = 0
|
||||
do l = 1, N_int
|
||||
det_alpha(N_int) = iand(det_tmp(l,1),psi_configuration(l,1,i))
|
||||
k += popcnt(det_alpha(l))
|
||||
enddo
|
||||
n_elec_alpha_for_psi_configuration(i) = k
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
@ -1,5 +1,5 @@
|
||||
|
||||
subroutine davidson_general_ext_rout(u_in,H_jj,Dress_jj,energies,sze,N_st,N_st_diag_in,converged,hcalc)
|
||||
subroutine davidson_general_ext_rout_diag_dressed(u_in,H_jj,Dress_jj,energies,sze,N_st,N_st_diag_in,converged,hcalc)
|
||||
use mmap_module
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
@ -412,36 +412,6 @@ subroutine davidson_general_ext_rout(u_in,H_jj,Dress_jj,energies,sze,N_st,N_st_d
|
||||
FREE nthreads_davidson
|
||||
end
|
||||
|
||||
subroutine hcalc_template(v,u,N_st,sze)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Template of routine for the application of H
|
||||
!
|
||||
! Here, it is done with the Hamiltonian matrix
|
||||
!
|
||||
! on the set of determinants of psi_det
|
||||
!
|
||||
! Computes $v = H | u \rangle$
|
||||
!
|
||||
END_DOC
|
||||
integer, intent(in) :: N_st,sze
|
||||
double precision, intent(in) :: u(sze,N_st)
|
||||
double precision, intent(inout) :: v(sze,N_st)
|
||||
integer :: i,j,istate
|
||||
v = 0.d0
|
||||
do istate = 1, N_st
|
||||
do i = 1, sze
|
||||
do j = 1, sze
|
||||
v(i,istate) += H_matrix_all_dets(j,i) * u(j,istate)
|
||||
enddo
|
||||
enddo
|
||||
do i = 1, sze
|
||||
v(i,istate) += u(i,istate) * nuclear_repulsion
|
||||
enddo
|
||||
enddo
|
||||
end
|
||||
|
||||
subroutine dressing_diag_uv(v,u,dress_diag,N_st,sze)
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
|
||||
@ -203,7 +203,7 @@ subroutine H_S2_u_0_nstates_openmp_work_$N_int(v_t,s_t,u_t,N_st,sze,istart,iend,
|
||||
integer, allocatable :: doubles(:)
|
||||
integer, allocatable :: singles_a(:)
|
||||
integer, allocatable :: singles_b(:)
|
||||
integer, allocatable :: idx(:), idx0(:)
|
||||
integer, allocatable :: idx(:), buffer_lrow(:), idx0(:)
|
||||
integer :: maxab, n_singles_a, n_singles_b, kcol_prev
|
||||
integer*8 :: k8
|
||||
logical :: compute_singles
|
||||
@ -253,7 +253,7 @@ compute_singles=.True.
|
||||
!$OMP PRIVATE(krow, kcol, tmp_det, spindet, k_a, k_b, i, &
|
||||
!$OMP lcol, lrow, l_a, l_b, utl, kk, u_is_sparse, &
|
||||
!$OMP buffer, doubles, n_doubles, umax, &
|
||||
!$OMP tmp_det2, hij, sij, idx, l, kcol_prev, &
|
||||
!$OMP tmp_det2, hij, sij, idx, buffer_lrow, l, kcol_prev, &
|
||||
!$OMP singles_a, n_singles_a, singles_b, ratio, &
|
||||
!$OMP n_singles_b, k8, last_found,left,right,right_max)
|
||||
|
||||
@ -264,7 +264,7 @@ compute_singles=.True.
|
||||
singles_a(maxab), &
|
||||
singles_b(maxab), &
|
||||
doubles(maxab), &
|
||||
idx(maxab), utl(N_st,block_size))
|
||||
idx(maxab), buffer_lrow(maxab), utl(N_st,block_size))
|
||||
|
||||
kcol_prev=-1
|
||||
|
||||
@ -332,18 +332,20 @@ compute_singles=.True.
|
||||
l_a = psi_bilinear_matrix_columns_loc(lcol)
|
||||
ASSERT (l_a <= N_det)
|
||||
|
||||
!DIR$ UNROLL(8)
|
||||
!DIR$ LOOP COUNT avg(50000)
|
||||
do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
|
||||
lrow = psi_bilinear_matrix_rows(l_a)
|
||||
ASSERT (lrow <= N_det_alpha_unique)
|
||||
|
||||
buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, lrow) ! hot spot
|
||||
buffer_lrow(j) = lrow
|
||||
|
||||
ASSERT (l_a <= N_det)
|
||||
idx(j) = l_a
|
||||
l_a = l_a+1
|
||||
enddo
|
||||
|
||||
do j=1,psi_bilinear_matrix_columns_loc(lcol+1) - psi_bilinear_matrix_columns_loc(lcol)
|
||||
buffer(1:$N_int,j) = psi_det_alpha_unique(1:$N_int, buffer_lrow(j)) ! hot spot
|
||||
enddo
|
||||
j = j-1
|
||||
|
||||
call get_all_spin_singles_$N_int( &
|
||||
@ -789,7 +791,7 @@ compute_singles=.True.
|
||||
|
||||
end do
|
||||
!$OMP END DO
|
||||
deallocate(buffer, singles_a, singles_b, doubles, idx, utl)
|
||||
deallocate(buffer, singles_a, singles_b, doubles, idx, buffer_lrow, utl)
|
||||
!$OMP END PARALLEL
|
||||
|
||||
end
|
||||
|
||||
@ -9,7 +9,7 @@
|
||||
double precision :: weight, r(3)
|
||||
double precision :: cpu0,cpu1,nuclei_part_z,nuclei_part_y,nuclei_part_x
|
||||
|
||||
call cpu_time(cpu0)
|
||||
! call cpu_time(cpu0)
|
||||
z_dipole_moment = 0.d0
|
||||
y_dipole_moment = 0.d0
|
||||
x_dipole_moment = 0.d0
|
||||
@ -26,10 +26,10 @@
|
||||
enddo
|
||||
enddo
|
||||
|
||||
print*,'electron part for z_dipole = ',z_dipole_moment
|
||||
print*,'electron part for y_dipole = ',y_dipole_moment
|
||||
print*,'electron part for x_dipole = ',x_dipole_moment
|
||||
|
||||
! print*,'electron part for z_dipole = ',z_dipole_moment
|
||||
! print*,'electron part for y_dipole = ',y_dipole_moment
|
||||
! print*,'electron part for x_dipole = ',x_dipole_moment
|
||||
!
|
||||
nuclei_part_z = 0.d0
|
||||
nuclei_part_y = 0.d0
|
||||
nuclei_part_x = 0.d0
|
||||
@ -38,28 +38,39 @@
|
||||
nuclei_part_y += nucl_charge(i) * nucl_coord(i,2)
|
||||
nuclei_part_x += nucl_charge(i) * nucl_coord(i,1)
|
||||
enddo
|
||||
print*,'nuclei part for z_dipole = ',nuclei_part_z
|
||||
print*,'nuclei part for y_dipole = ',nuclei_part_y
|
||||
print*,'nuclei part for x_dipole = ',nuclei_part_x
|
||||
|
||||
! print*,'nuclei part for z_dipole = ',nuclei_part_z
|
||||
! print*,'nuclei part for y_dipole = ',nuclei_part_y
|
||||
! print*,'nuclei part for x_dipole = ',nuclei_part_x
|
||||
!
|
||||
do istate = 1, N_states
|
||||
z_dipole_moment(istate) += nuclei_part_z
|
||||
y_dipole_moment(istate) += nuclei_part_y
|
||||
x_dipole_moment(istate) += nuclei_part_x
|
||||
enddo
|
||||
|
||||
call cpu_time(cpu1)
|
||||
print*,'Time to provide the dipole moment :',cpu1-cpu0
|
||||
! call cpu_time(cpu1)
|
||||
! print*,'Time to provide the dipole moment :',cpu1-cpu0
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
|
||||
|
||||
subroutine print_z_dipole_moment_only
|
||||
subroutine print_dipole_moments
|
||||
implicit none
|
||||
integer :: i
|
||||
print*, ''
|
||||
print*, ''
|
||||
print*, '****************************************'
|
||||
print*, 'z_dipole_moment = ',z_dipole_moment
|
||||
write(*,'(A10)',advance='no') ' State : '
|
||||
do i = 1,N_states
|
||||
write(*,'(i16)',advance='no') i
|
||||
end do
|
||||
write(*,*) ''
|
||||
write(*,'(A17,100(1pE16.8))') 'x_dipole_moment = ',x_dipole_moment
|
||||
write(*,'(A17,100(1pE16.8))') 'y_dipole_moment = ',y_dipole_moment
|
||||
write(*,'(A17,100(1pE16.8))') 'z_dipole_moment = ',z_dipole_moment
|
||||
!print*, 'x_dipole_moment = ',x_dipole_moment
|
||||
!print*, 'y_dipole_moment = ',y_dipole_moment
|
||||
!print*, 'z_dipole_moment = ',z_dipole_moment
|
||||
print*, '****************************************'
|
||||
end
|
||||
|
||||
@ -103,13 +103,17 @@ BEGIN_PROVIDER [ double precision, expected_s2]
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [ double precision, s2_values, (N_states) ]
|
||||
BEGIN_PROVIDER [ double precision, s2_values, (N_states) ]
|
||||
&BEGIN_PROVIDER [ double precision, s_values, (N_states) ]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! array of the averaged values of the S^2 operator on the various states
|
||||
END_DOC
|
||||
integer :: i
|
||||
call u_0_S2_u_0(s2_values,psi_coef,n_det,psi_det,N_int,N_states,psi_det_size)
|
||||
do i = 1, N_states
|
||||
s_values(i) = 0.5d0 *(-1.d0 + dsqrt(1.d0 + 4 * s2_values(i)))
|
||||
enddo
|
||||
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -91,7 +91,19 @@
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER[double precision, aos_lapl_in_r_array, (ao_num,n_points_final_grid,3)]
|
||||
BEGIN_PROVIDER [double precision, aos_lapl_in_r_array_transp, (ao_num, n_points_final_grid,3)]
|
||||
implicit none
|
||||
integer :: i,j,m
|
||||
do i = 1, n_points_final_grid
|
||||
do j = 1, ao_num
|
||||
do m = 1, 3
|
||||
aos_lapl_in_r_array_transp(j,i,m) = aos_lapl_in_r_array(m,j,i)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
BEGIN_PROVIDER [double precision, aos_lapl_in_r_array, (3,ao_num,n_points_final_grid)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! aos_lapl_in_r_array(i,j,k) = value of the kth component of the laplacian of jth ao on the ith grid point
|
||||
@ -100,20 +112,20 @@
|
||||
END_DOC
|
||||
integer :: i,j,m
|
||||
double precision :: aos_array(ao_num), r(3)
|
||||
double precision :: aos_grad_array(ao_num,3)
|
||||
double precision :: aos_lapl_array(ao_num,3)
|
||||
double precision :: aos_grad_array(3,ao_num)
|
||||
double precision :: aos_lapl_array(3,ao_num)
|
||||
!$OMP PARALLEL DO &
|
||||
!$OMP DEFAULT (NONE) &
|
||||
!$OMP PRIVATE (i,r,aos_array,aos_grad_array,aos_lapl_array,j,m) &
|
||||
!$OMP SHARED(aos_lapl_in_r_array,n_points_final_grid,ao_num,final_grid_points)
|
||||
do m = 1, 3
|
||||
do i = 1, n_points_final_grid
|
||||
r(1) = final_grid_points(1,i)
|
||||
r(2) = final_grid_points(2,i)
|
||||
r(3) = final_grid_points(3,i)
|
||||
call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
|
||||
do j = 1, ao_num
|
||||
aos_lapl_in_r_array(j,i,m) = aos_lapl_array(j,m)
|
||||
do i = 1, n_points_final_grid
|
||||
r(1) = final_grid_points(1,i)
|
||||
r(2) = final_grid_points(2,i)
|
||||
r(3) = final_grid_points(3,i)
|
||||
call give_all_aos_and_grad_and_lapl_at_r(r,aos_array,aos_grad_array,aos_lapl_array)
|
||||
do j = 1, ao_num
|
||||
do m = 1, 3
|
||||
aos_lapl_in_r_array(m,j,i) = aos_lapl_array(m,j)
|
||||
enddo
|
||||
enddo
|
||||
enddo
|
||||
|
||||
@ -138,7 +138,7 @@
|
||||
integer :: m
|
||||
mos_lapl_in_r_array = 0.d0
|
||||
do m=1,3
|
||||
call dgemm('N','N',mo_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_num,aos_lapl_in_r_array(1,1,m),ao_num,0.d0,mos_lapl_in_r_array(1,1,m),mo_num)
|
||||
call dgemm('N','N',mo_num,n_points_final_grid,ao_num,1.d0,mo_coef_transp,mo_num,aos_lapl_in_r_array_transp(1,1,m),ao_num,0.d0,mos_lapl_in_r_array(1,1,m),mo_num)
|
||||
enddo
|
||||
END_PROVIDER
|
||||
|
||||
|
||||
@ -1179,7 +1179,7 @@ subroutine bitstring_to_list_in_selection( string, list, n_elements, Nint)
|
||||
use bitmasks
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! Gives the inidices(+1) of the bits set to 1 in the bit string
|
||||
! Gives the indices(+1) of the bits set to 1 in the bit string
|
||||
END_DOC
|
||||
integer, intent(in) :: Nint
|
||||
integer(bit_kind), intent(in) :: string(Nint)
|
||||
|
||||
@ -25,7 +25,7 @@ subroutine write_time(iunit)
|
||||
ct = ct - output_cpu_time_0
|
||||
call wall_time(wt)
|
||||
wt = wt - output_wall_time_0
|
||||
write(6,'(A,F14.6,A,F14.6,A)') &
|
||||
write(6,'(A,F14.2,A,F14.2,A)') &
|
||||
'.. >>>>> [ WALL TIME: ', wt, ' s ] [ CPU TIME: ', ct, ' s ] <<<<< ..'
|
||||
write(6,*)
|
||||
end
|
||||
|
||||
@ -7,7 +7,7 @@ subroutine hcore_guess
|
||||
label = 'Guess'
|
||||
call mo_as_eigvectors_of_mo_matrix(mo_one_e_integrals, &
|
||||
size(mo_one_e_integrals,1), &
|
||||
size(mo_one_e_integrals,2),label,1,.false.)
|
||||
size(mo_one_e_integrals,2),label,1,.true.)
|
||||
call nullify_small_elements(ao_num, mo_num, mo_coef, size(mo_coef,1), 1.d-12 )
|
||||
call save_mos
|
||||
TOUCH mo_coef mo_label
|
||||
|
||||
@ -1,5 +1,7 @@
|
||||
program print_dipole
|
||||
implicit none
|
||||
call print_z_dipole_moment_only
|
||||
read_wf = .True.
|
||||
TOUCH read_wf
|
||||
call print_dipole_moments
|
||||
|
||||
end
|
||||
|
||||
@ -32,8 +32,9 @@ subroutine routine
|
||||
double precision :: norm_mono_a,norm_mono_b
|
||||
double precision :: norm_mono_a_2,norm_mono_b_2
|
||||
double precision :: norm_mono_a_pert_2,norm_mono_b_pert_2
|
||||
double precision :: norm_mono_a_pert,norm_mono_b_pert
|
||||
double precision :: norm_mono_a_pert,norm_mono_b_pert,norm_double_1
|
||||
double precision :: delta_e,coef_2_2
|
||||
|
||||
norm_mono_a = 0.d0
|
||||
norm_mono_b = 0.d0
|
||||
norm_mono_a_2 = 0.d0
|
||||
@ -42,6 +43,7 @@ subroutine routine
|
||||
norm_mono_b_pert = 0.d0
|
||||
norm_mono_a_pert_2 = 0.d0
|
||||
norm_mono_b_pert_2 = 0.d0
|
||||
norm_double_1 = 0.d0
|
||||
do i = 1, min(N_det_print_wf,N_det)
|
||||
print*,''
|
||||
print*,'i = ',i
|
||||
@ -93,6 +95,7 @@ subroutine routine
|
||||
print*,'h1,p1 = ',h1,p1
|
||||
print*,'s2',s2
|
||||
print*,'h2,p2 = ',h2,p2
|
||||
norm_double_1 += dabs(psi_coef_sorted(i,1)/psi_coef_sorted(1,1))
|
||||
endif
|
||||
|
||||
print*,'<Ref| H |D_I> = ',hij
|
||||
@ -109,6 +112,7 @@ subroutine routine
|
||||
print*,''
|
||||
print*,'L1 norm of mono alpha = ',norm_mono_a
|
||||
print*,'L1 norm of mono beta = ',norm_mono_b
|
||||
print*,'L1 norm of double exc = ',norm_double_1
|
||||
print*, '---'
|
||||
print*,'L2 norm of mono alpha = ',norm_mono_a_2
|
||||
print*,'L2 norm of mono beta = ',norm_mono_b_2
|
||||
|
||||
@ -1,9 +1,8 @@
|
||||
BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
|
||||
implicit none
|
||||
BEGIN_DOC
|
||||
! two_e_dm_bb_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of beta/beta electrons
|
||||
!
|
||||
! <Psi| a^{\dagger}_{i \beta} a^{\dagger}_{j \beta} a_{l \beta} a_{k \beta} |Psi>
|
||||
! \sum_{\sigma \sigma'}
|
||||
! <Psi| a^{\dagger}_{i \sigma} a^{\dagger}_{j \sigma'} a_{l \sigma'} a_{k \sigma} |Psi>
|
||||
!
|
||||
! where the indices (i,j,k,l) belong to all MOs.
|
||||
!
|
||||
@ -12,7 +11,7 @@ BEGIN_PROVIDER [double precision, two_e_dm_mo, (mo_num,mo_num,mo_num,mo_num)]
|
||||
! !!!!! WARNING !!!!! IF "no_core_density" then all elements involving at least one CORE MO are set to zero
|
||||
! The state-averaged two-electron energy :
|
||||
!
|
||||
! \sum_{i,j,k,l = 1, mo_num} two_e_dm_mo(i,j,k,l) * < ii jj | kk ll >
|
||||
! \sum_{i,j,k,l = 1, mo_num} two_e_dm_mo(i,j,k,l) * < kk ll | ii jj >
|
||||
END_DOC
|
||||
two_e_dm_mo = 0.d0
|
||||
integer :: i,j,k,l,iorb,jorb,korb,lorb,istate
|
||||
|
||||
@ -114,7 +114,7 @@ subroutine print_memory_usage()
|
||||
call resident_memory(rss)
|
||||
call total_memory(mem)
|
||||
|
||||
write(*,'(A,F14.6,A,F14.6,A)') &
|
||||
write(*,'(A,F14.3,A,F14.3,A)') &
|
||||
'.. >>>>> [ RES MEM : ', rss , &
|
||||
' GB ] [ VIRT MEM : ', mem, ' GB ] <<<<< ..'
|
||||
end
|
||||
|
||||
Loading…
Reference in New Issue
Block a user