diff --git a/plugins/QMC/save_for_qmcpack.irp.f b/plugins/QMC/save_for_qmcpack.irp.f index 186ca616..51ed866d 100644 --- a/plugins/QMC/save_for_qmcpack.irp.f +++ b/plugins/QMC/save_for_qmcpack.irp.f @@ -21,6 +21,6 @@ program qmcpack enddo call save_mos call system('rm '//trim(ezfio_filename)//'/mo_basis/ao_md5') - call system('$QP_ROOT/src/qmcpack/qp_convert_qmcpack_to_ezfio.py '//trim(ezfio_filename)) + call system('$QP_ROOT/src/QMC/qp_convert_qmcpack_to_ezfio.py '//trim(ezfio_filename)) end diff --git a/plugins/QMC/truncate_wf_spin.irp.f b/plugins/QMC/truncate_wf_spin.irp.f index 12de19ca..5a5fe125 100644 --- a/plugins/QMC/truncate_wf_spin.irp.f +++ b/plugins/QMC/truncate_wf_spin.irp.f @@ -1,4 +1,10 @@ -program e_curve +program truncate + read_wf = .True. + SOFT_TOUCH read_wf + call run +end + +subroutine run use bitmasks implicit none integer :: i,j,k, kk, nab, m, l @@ -6,9 +12,6 @@ program e_curve integer, allocatable :: iorder(:) double precision , allocatable :: norm_sort(:) double precision :: e_0(N_states) - if (.not.read_wf) then - stop 'Please set read_wf to true' - endif PROVIDE mo_bielec_integrals_in_map H_apply_buffer_allocated @@ -21,8 +24,6 @@ program e_curve allocate(u_t(N_states,N_det),v_t(N_states,N_det),s_t(N_states,N_det)) allocate(u_0(N_det,N_states),v_0(N_det,N_states)) - read(*,*) ci_threshold - norm_sort(0) = 0.d0 iorder(0) = 0 do i=1,n_det_alpha_unique @@ -100,7 +101,7 @@ program e_curve print *, 'Energy', E exit enddo - call wf_of_psi_bilinear_matrix() + call wf_of_psi_bilinear_matrix(.True.) call save_wavefunction deallocate (iorder, norm_sort) diff --git a/src/Determinants/slater_rules.irp.f b/src/Determinants/slater_rules.irp.f index 80dbbad4..d905110d 100644 --- a/src/Determinants/slater_rules.irp.f +++ b/src/Determinants/slater_rules.irp.f @@ -1503,14 +1503,16 @@ subroutine get_excitation_degree_vector_double_alpha_beta(key1,key2,degree,Nint, !DIR$ LOOP COUNT (1000) do i=1,sze d = 0 + degree_alpha = 0 + degree_beta = 0 !DIR$ LOOP COUNT MIN(4) do m=1,Nint d = d + popcnt(xor( key1(m,1,i), key2(m,1))) & + popcnt(xor( key1(m,2,i), key2(m,2))) key_tmp(m,1) = xor(key1(m,1,i),key2(m,1)) key_tmp(m,2) = xor(key1(m,2,i),key2(m,2)) - degree_alpha = popcnt(key_tmp(m,1)) - degree_beta = popcnt(key_tmp(m,2)) + degree_alpha += popcnt(key_tmp(m,1)) + degree_beta += popcnt(key_tmp(m,2)) enddo if(degree_alpha .gt.3 .or. degree_beta .gt.3 )cycle !! no double excitations of same spin degree(l) = ishft(d,-1) @@ -1661,12 +1663,13 @@ subroutine get_excitation_degree_vector_mono_or_exchange_verbose(key1,key2,degre do i=1,sze d = 0 exchange_1 = 0 + exchange_2 = 0 !DIR$ LOOP COUNT MIN(4) do m=1,Nint d = d + popcnt(xor( key1(m,1,i), key2(m,1))) & + popcnt(xor( key1(m,2,i), key2(m,2))) - exchange_1 = popcnt(xor(iand(key1(m,1,i),key1(m,2,i)),iand(key2(m,1),key2(m,2)))) - exchange_2 = popcnt(iand(xor(key1(m,1,i),key2(m,1)),xor(key1(m,2,i),key2(m,2)))) + exchange_1 += popcnt(xor(iand(key1(m,1,i),key1(m,2,i)),iand(key2(m,1),key2(m,2)))) + exchange_2 += popcnt(iand(xor(key1(m,1,i),key2(m,1)),xor(key1(m,2,i),key2(m,2)))) enddo if (d > 4)cycle if (d ==4)then @@ -2225,7 +2228,7 @@ subroutine get_excitation_degree_spin(key1,key2,degree,Nint) degree = sum(popcnt(xorvec(1:4))) case default - do l=1,N_int + do l=1,Nint xorvec(l) = xor( key1(l), key2(l)) enddo degree = sum(popcnt(xorvec(1:Nint))) diff --git a/src/Determinants/spindeterminants.irp.f b/src/Determinants/spindeterminants.irp.f index a1ad04fe..b6ca1cba 100644 --- a/src/Determinants/spindeterminants.irp.f +++ b/src/Determinants/spindeterminants.irp.f @@ -1217,7 +1217,6 @@ subroutine wf_of_psi_bilinear_matrix(truncate) integer :: idx integer, external :: get_index_in_psi_det_sorted_bit double precision :: norm(N_states) - PROVIDE psi_bilinear_matrix do k=1,N_det i = psi_bilinear_matrix_rows(k)