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https://github.com/LCPQ/quantum_package
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Corrected bug when reading basis set
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@ -1,3 +1,5 @@
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open Core.Std;;
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exception ElementError of string
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type t =
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@ -8,7 +10,8 @@ type t =
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|K |Ca|Sc|Ti|V |Cr|Mn|Fe|Co|Ni|Cu|Zn|Ga|Ge|As|Se|Br|Kr
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;;
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let of_string = function
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let of_string x =
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match (String.capitalize (String.lowercase x)) with
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| "X" | "Dummy" -> X
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| "H" | "Hydrogen" -> H
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| "He" | "Helium" -> He
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@ -310,12 +310,28 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,psicoef)
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integer :: i,k
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PROVIDE progress_bar
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call start_progress(7,'Saving wfunction',0.d0)
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progress_bar(1) = 1
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_N_int(N_int)
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progress_bar(1) = 2
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_bit_kind(bit_kind)
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progress_bar(1) = 3
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_N_det(ndet)
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progress_bar(1) = 4
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_n_states(nstates)
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progress_bar(1) = 5
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progress_value = dble(progress_bar(1))
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call ezfio_set_determinants_mo_label(mo_label)
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progress_bar(1) = 6
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progress_value = dble(progress_bar(1))
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N_int2 = (N_int*bit_kind)/8
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allocate (psi_det_save(N_int2,2,ndet))
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do i=1,ndet
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@ -336,6 +352,8 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,psicoef)
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call ezfio_set_determinants_psi_det(psi_det_save)
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deallocate (psi_det_save)
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progress_bar(7) = 7
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progress_value = dble(progress_bar(1))
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allocate (psi_coef_save(ndet,nstates))
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do k=1,nstates
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do i=1,ndet
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@ -344,5 +362,6 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,psicoef)
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enddo
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call ezfio_set_determinants_psi_coef(psi_coef_save)
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call write_int(output_dets,ndet,'Saved determinants')
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call stop_progress
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deallocate (psi_coef_save)
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end
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@ -953,23 +953,36 @@ END_PROVIDER
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BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]
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implicit none
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BEGIN_DOC
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!
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! Build connection proxy between determinants
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END_DOC
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integer :: i,j
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integer :: degree
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integer :: j_int, j_k, j_l
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integer, allocatable :: idx(:)
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integer :: thread_num
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!$ integer :: omp_get_thread_num
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PROVIDE progress_bar
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call start_progress(N_det,'Det connections',0.d0)
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select case(N_int)
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case(1)
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections)&
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!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx)
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!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections, &
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!$OMP progress_bar,progress_value)&
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!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
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!$ thread_num = omp_get_thread_num()
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allocate (idx(0:N_det))
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!$OMP DO SCHEDULE(guided)
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do i=1,N_det
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if (thread_num == 0) then
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progress_bar(1) = i
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progress_value = dble(i)
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endif
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do j_int=1,N_con_int
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det_connections(j_int,i) = 0_8
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j_k = ishft(j_int-1,11)
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@ -992,11 +1005,17 @@ BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]
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case(2)
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections)&
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!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx)
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!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections,&
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!$OMP progress_bar,progress_value)&
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!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
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!$ thread_num = omp_get_thread_num()
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allocate (idx(0:N_det))
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!$OMP DO SCHEDULE(guided)
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do i=1,N_det
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if (thread_num == 0) then
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progress_bar(1) = i
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progress_value = dble(i)
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endif
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do j_int=1,N_con_int
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det_connections(j_int,i) = 0_8
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j_k = ishft(j_int-1,11)
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@ -1021,11 +1040,17 @@ BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]
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case(3)
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections)&
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!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx)
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!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections,&
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!$OMP progress_bar,progress_value)&
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!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
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!$ thread_num = omp_get_thread_num()
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allocate (idx(0:N_det))
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!$OMP DO SCHEDULE(guided)
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do i=1,N_det
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if (thread_num == 0) then
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progress_bar(1) = i
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progress_value = dble(i)
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endif
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do j_int=1,N_con_int
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det_connections(j_int,i) = 0_8
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j_k = ishft(j_int-1,11)
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@ -1053,11 +1078,17 @@ BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]
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!$OMP PARALLEL DEFAULT (NONE) &
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!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections)&
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!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx)
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!$OMP SHARED(N_det, N_con_int, psi_det,N_int, det_connections,&
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!$OMP progress_bar,progress_value)&
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!$OMP PRIVATE(i,j_int,j_k,j_l,j,degree,idx,thread_num)
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!$ thread_num = omp_get_thread_num()
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allocate (idx(0:N_det))
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!$OMP DO SCHEDULE(guided)
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do i=1,N_det
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if (thread_num == 0) then
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progress_bar(1) = i
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progress_value = dble(i)
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endif
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do j_int=1,N_con_int
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det_connections(j_int,i) = 0_8
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j_k = ishft(j_int-1,11)
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@ -1078,6 +1109,7 @@ BEGIN_PROVIDER [ integer*8, det_connections, (N_con_int,N_det) ]
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!$OMP END PARALLEL
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end select
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call stop_progress
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END_PROVIDER
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