From 1d6593a2880c232228a27ab27e4fda734d2f27de Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 12 Apr 2017 19:29:21 +0200 Subject: [PATCH] pedantic changes --- config/gfortran_debug.cfg | 2 +- plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f | 20 +++-- plugins/Full_CI_ZMQ/selection.irp.f | 11 ++- plugins/Full_CI_ZMQ/zmq_selection.irp.f | 2 +- plugins/MRPT_Utils/energies_cas.irp.f | 24 +++--- plugins/MRPT_Utils/excitations_cas.irp.f | 2 +- plugins/Properties/delta_rho.irp.f | 2 +- plugins/Properties/hyperfine_constants.irp.f | 2 +- plugins/Properties/mulliken.irp.f | 4 +- src/Davidson/diagonalization.irp.f | 4 +- src/Davidson/diagonalization_hs2.irp.f | 4 +- src/Davidson/u0Hu0.irp.f | 4 +- src/Determinants/determinants.irp.f | 4 +- src/Determinants/s2.irp.f | 6 +- src/Determinants/slater_rules.irp.f | 74 +++++++++---------- ...ull_for_ovb.irp.f => useful_for_ovb.irp.f} | 9 ++- src/MO_Basis/utils.irp.f | 6 +- src/Nuclei/nuclei.irp.f | 4 +- src/Utils/map_functions.irp.f | 6 +- src/Utils/map_module.f90 | 2 +- 20 files changed, 99 insertions(+), 93 deletions(-) rename src/Determinants/{usefull_for_ovb.irp.f => useful_for_ovb.irp.f} (97%) diff --git a/config/gfortran_debug.cfg b/config/gfortran_debug.cfg index 4b06c5e9..f0c6e320 100644 --- a/config/gfortran_debug.cfg +++ b/config/gfortran_debug.cfg @@ -51,7 +51,7 @@ FCFLAGS : -Ofast # -g : Extra debugging information # [DEBUG] -FCFLAGS : -g -msse4.2 +FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant # OpenMP flags ################# diff --git a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f index 42379d8b..afb1a50c 100644 --- a/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f +++ b/plugins/Full_CI_ZMQ/pt2_stoch_routines.irp.f @@ -20,7 +20,7 @@ subroutine ZMQ_pt2(pt2,relative_error) double precision, allocatable :: pt2_detail(:,:), comb(:) logical, allocatable :: computed(:) integer, allocatable :: tbc(:) - integer :: i, j, Ncomb, generator_per_task, i_generator_end + integer :: i, j, k, Ncomb, generator_per_task, i_generator_end integer, external :: pt2_find double precision :: sumabove(comb_teeth), sum2above(comb_teeth), Nabove(comb_teeth) @@ -69,18 +69,18 @@ subroutine ZMQ_pt2(pt2,relative_error) do i=1,tbc(0) if(tbc(i) > fragment_first) then - write(task(ipos:ipos+20),'(I9,X,I9,''|'')') 0, tbc(i) + write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') 0, tbc(i) ipos += 20 - if (ipos > 64000) then + if (ipos > 63980) then call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos-20))) ipos=1 tasks = .True. endif else do j=1,fragment_count - write(task(ipos:ipos+20),'(I9,X,I9,''|'')') j, tbc(i) + write(task(ipos:ipos+20),'(I9,1X,I9,''|'')') j, tbc(i) ipos += 20 - if (ipos > 64000) then + if (ipos > 63980) then call add_task_to_taskserver(zmq_to_qp_run_socket,trim(task(1:ipos-20))) ipos=1 tasks = .True. @@ -108,7 +108,12 @@ subroutine ZMQ_pt2(pt2,relative_error) call end_parallel_job(zmq_to_qp_run_socket, 'pt2') else - pt2(1) = sum(pt2_detail(1,:)) + pt2 = 0.d0 + do i=1,N_det_generators + do k=1,N_states + pt2(k) = pt2(k) + pt2_detail(k,i) + enddo + enddo endif tbc(0) = 0 @@ -117,7 +122,6 @@ subroutine ZMQ_pt2(pt2,relative_error) endif end do - print *, 'OK' deallocate(pt2_detail, comb, computed, tbc) end subroutine @@ -380,9 +384,9 @@ END_PROVIDER subroutine get_carlo_workbatch(computed, comb, Ncomb, tbc) implicit none + integer, intent(inout) :: Ncomb double precision, intent(out) :: comb(Ncomb) integer, intent(inout) :: tbc(0:size_tbc) - integer, intent(inout) :: Ncomb logical, intent(inout) :: computed(N_det_generators) integer :: i, j, last_full, dets(comb_teeth), tbc_save integer :: icount, n diff --git a/plugins/Full_CI_ZMQ/selection.irp.f b/plugins/Full_CI_ZMQ/selection.irp.f index 45cdb0db..47c8fa26 100644 --- a/plugins/Full_CI_ZMQ/selection.irp.f +++ b/plugins/Full_CI_ZMQ/selection.irp.f @@ -564,11 +564,10 @@ subroutine splash_pq(mask, sp, det, i_gen, N_sel, bannedOrb, banned, mat, intere use bitmasks implicit none - integer, intent(in) :: interesting(0:N_sel) - - integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) - integer, intent(in) :: sp, i_gen, N_sel - logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2) + integer, intent(in) :: sp, i_gen, N_sel + integer, intent(in) :: interesting(0:N_sel) + integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N_sel) + logical, intent(inout) :: bannedOrb(mo_tot_num, 2), banned(mo_tot_num, mo_tot_num, 2) double precision, intent(inout) :: mat(N_states, mo_tot_num, mo_tot_num) integer :: i, ii, j, k, l, h(0:2,2), p(0:4,2), nt @@ -1043,9 +1042,9 @@ subroutine spot_isinwf(mask, det, i_gen, N, banned, fullMatch, interesting) use bitmasks implicit none + integer, intent(in) :: i_gen, N integer, intent(in) :: interesting(0:N) integer(bit_kind),intent(in) :: mask(N_int, 2), det(N_int, 2, N) - integer, intent(in) :: i_gen, N logical, intent(inout) :: banned(mo_tot_num, mo_tot_num) logical, intent(out) :: fullMatch diff --git a/plugins/Full_CI_ZMQ/zmq_selection.irp.f b/plugins/Full_CI_ZMQ/zmq_selection.irp.f index ebb9d630..dd6950d2 100644 --- a/plugins/Full_CI_ZMQ/zmq_selection.irp.f +++ b/plugins/Full_CI_ZMQ/zmq_selection.irp.f @@ -32,7 +32,7 @@ subroutine ZMQ_selection(N_in, pt2) k=0 do i= 1, N_det_generators k = k+1 - write(task(20*(k-1)+1:20*k),'(I9,X,I9,''|'')') i, N + write(task(20*(k-1)+1:20*k),'(I9,1X,I9,''|'')') i, N k = k+20 if (k>20*maxtasks) then k=0 diff --git a/plugins/MRPT_Utils/energies_cas.irp.f b/plugins/MRPT_Utils/energies_cas.irp.f index ac399ce7..dd79edbe 100644 --- a/plugins/MRPT_Utils/energies_cas.irp.f +++ b/plugins/MRPT_Utils/energies_cas.irp.f @@ -898,7 +898,7 @@ END_PROVIDER enddo print*, '***' do i = 1, N_det+1 - write(*,'(100(F16.10,X))')H_matrix(i,:) + write(*,'(100(F16.10,1X))')H_matrix(i,:) enddo call lapack_diag(eigenvalues,eigenvectors,H_matrix,size(H_matrix,1),N_det+1) corr_e_from_1h1p(state_target) += eigenvalues(1) - energy_cas_dyall(state_target) @@ -919,15 +919,15 @@ END_PROVIDER norm += psi_in_out_coef(i,state_target) * psi_in_out_coef(i,state_target) enddo print*, 'Coef ' - write(*,'(100(X,F16.10))')psi_coef(1:N_det,state_target) - write(*,'(100(X,F16.10))')psi_in_out_coef(:,state_target) + write(*,'(100(1X,F16.10))')psi_coef(1:N_det,state_target) + write(*,'(100(1X,F16.10))')psi_in_out_coef(:,state_target) double precision :: coef_tmp(N_det) do i = 1, N_det coef_tmp(i) = psi_coef(i,1) * interact_psi0(i) / delta_e_alpha_beta(i,ispin) enddo - write(*,'(100(X,F16.10))')coef_tmp(:) + write(*,'(100(1X,F16.10))')coef_tmp(:) print*, 'naked interactions' - write(*,'(100(X,F16.10))')interact_psi0(:) + write(*,'(100(1X,F16.10))')interact_psi0(:) print*, '' print*, 'norm ',norm @@ -953,10 +953,10 @@ END_PROVIDER enddo enddo print*, '***' - write(*,'(100(X,F16.10))') - write(*,'(100(X,F16.10))')delta_e_alpha_beta(:,2) - ! write(*,'(100(X,F16.10))')one_anhil_one_creat_inact_virt_bis(iorb,vorb,:,1,:) - ! write(*,'(100(X,F16.10))')one_anhil_one_creat_inact_virt_bis(iorb,vorb,:,2,:) + write(*,'(100(1X,F16.10))') + write(*,'(100(1X,F16.10))')delta_e_alpha_beta(:,2) + ! write(*,'(100(1X,F16.10))')one_anhil_one_creat_inact_virt_bis(iorb,vorb,:,1,:) + ! write(*,'(100(1X,F16.10))')one_anhil_one_creat_inact_virt_bis(iorb,vorb,:,2,:) print*, '---------------------------------------------------------------------------' enddo enddo @@ -1089,11 +1089,11 @@ subroutine give_singles_and_partial_doubles_1h1p_contrib(matrix_1h1p,e_corr_from print*, 'e corr perturb EN',accu(state_target) print*, '' print*, 'coef diagonalized' - write(*,'(100(F16.10,X))')psi_in_out_coef(:,state_target) + write(*,'(100(F16.10,1X))')psi_in_out_coef(:,state_target) print*, 'coef_perturb' - write(*,'(100(F16.10,X))')coef_perturb(:) + write(*,'(100(F16.10,1X))')coef_perturb(:) print*, 'coef_perturb EN' - write(*,'(100(F16.10,X))')coef_perturb_bis(:) + write(*,'(100(F16.10,1X))')coef_perturb_bis(:) endif integer :: k do k = 1, N_det diff --git a/plugins/MRPT_Utils/excitations_cas.irp.f b/plugins/MRPT_Utils/excitations_cas.irp.f index 10cfe7c0..491cda58 100644 --- a/plugins/MRPT_Utils/excitations_cas.irp.f +++ b/plugins/MRPT_Utils/excitations_cas.irp.f @@ -22,7 +22,7 @@ subroutine apply_exc_to_psi(orb,hole_particle,spin_exc, & integer :: elec_num_tab_local(2) integer :: i,j,accu_elec,k - integer :: det_tmp(N_int), det_tmp_bis(N_int) + integer(bit_kind) :: det_tmp(N_int), det_tmp_bis(N_int) double precision :: phase double precision :: norm_factor diff --git a/plugins/Properties/delta_rho.irp.f b/plugins/Properties/delta_rho.irp.f index 7803ba3d..8fd08246 100644 --- a/plugins/Properties/delta_rho.irp.f +++ b/plugins/Properties/delta_rho.irp.f @@ -6,7 +6,7 @@ z_min = 0.d0 z_max = 10.d0 delta_z = 0.005d0 - N_z_pts = (z_max - z_min)/delta_z + N_z_pts = int( (z_max - z_min)/delta_z ) print*,'N_z_pts = ',N_z_pts END_PROVIDER diff --git a/plugins/Properties/hyperfine_constants.irp.f b/plugins/Properties/hyperfine_constants.irp.f index 6fa39278..91b26dc8 100644 --- a/plugins/Properties/hyperfine_constants.irp.f +++ b/plugins/Properties/hyperfine_constants.irp.f @@ -151,7 +151,7 @@ subroutine print_hcc integer :: i,j print*,'Z AU GAUSS MHZ cm^-1' do i = 1, nucl_num - write(*,'(I2,X,F4.1,X,4(F16.6,X))')i,nucl_charge(i),spin_density_at_nucleous(i),iso_hcc_gauss(i),iso_hcc_mhz(i),iso_hcc_cm_1(i) + write(*,'(I2,1X,F4.1,1X,4(F16.6,1X))')i,nucl_charge(i),spin_density_at_nucleous(i),iso_hcc_gauss(i),iso_hcc_mhz(i),iso_hcc_cm_1(i) enddo end diff --git a/plugins/Properties/mulliken.irp.f b/plugins/Properties/mulliken.irp.f index deeb90bf..68b620c5 100644 --- a/plugins/Properties/mulliken.irp.f +++ b/plugins/Properties/mulliken.irp.f @@ -126,7 +126,7 @@ subroutine print_mulliken_sd accu = 0.d0 do i = 1, ao_num accu += spin_gross_orbital_product(i) - write(*,'(X,I3,X,A4,X,I2,X,A4,X,F10.7)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),trim(l_to_charater(ao_l(i))),spin_gross_orbital_product(i) + write(*,'(1X,I3,1X,A4,1X,I2,1X,A4,1X,F10.7)')i,trim(element_name(int(nucl_charge(ao_nucl(i))))),ao_nucl(i),trim(l_to_charater(ao_l(i))),spin_gross_orbital_product(i) enddo print*,'sum = ',accu accu = 0.d0 @@ -142,7 +142,7 @@ subroutine print_mulliken_sd accu = 0.d0 do i = 0, ao_l_max accu += spin_population_angular_momentum_per_atom(i,j) - write(*,'(XX,I3,XX,A4,X,A4,X,F10.7)')j,trim(element_name(int(nucl_charge(j)))),trim(l_to_charater(i)),spin_population_angular_momentum_per_atom(i,j) + write(*,'(1X,I3,1X,A4,1X,A4,1X,F10.7)')j,trim(element_name(int(nucl_charge(j)))),trim(l_to_charater(i)),spin_population_angular_momentum_per_atom(i,j) print*,'sum = ',accu enddo enddo diff --git a/src/Davidson/diagonalization.irp.f b/src/Davidson/diagonalization.irp.f index 9bbd00f5..fe82a8fb 100644 --- a/src/Davidson/diagonalization.irp.f +++ b/src/Davidson/diagonalization.irp.f @@ -355,7 +355,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia write(iunit,'(A)') trim(write_buffer) write_buffer = ' Iter' do i=1,N_st - write_buffer = trim(write_buffer)//' Energy Residual' + write_buffer = trim(write_buffer)//' Energy Residual' enddo write(iunit,'(A)') trim(write_buffer) write_buffer = '===== ' @@ -502,7 +502,7 @@ subroutine davidson_diag_hjj(dets_in,u_in,H_jj,energies,dim_in,sze,N_st,N_st_dia endif enddo - write(iunit,'(X,I3,X,100(X,F16.10,X,E16.6))') iter, to_print(:,1:N_st) + write(iunit,'(1X,I3,1X,100(1X,F16.10,1X,E16.6))') iter, to_print(:,1:N_st) call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged) if (converged) then exit diff --git a/src/Davidson/diagonalization_hs2.irp.f b/src/Davidson/diagonalization_hs2.irp.f index f458e32d..bf56855a 100644 --- a/src/Davidson/diagonalization_hs2.irp.f +++ b/src/Davidson/diagonalization_hs2.irp.f @@ -413,7 +413,7 @@ subroutine davidson_diag_hjj_sjj(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sze,N_s endif enddo - write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3))') iter, to_print(1:3,1:N_st) + write(iunit,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter, to_print(1:3,1:N_st) call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged) do k=1,N_st if (residual_norm(k) > 1.e8) then @@ -838,7 +838,7 @@ subroutine davidson_diag_hjj_sjj_mmap(dets_in,u_in,H_jj,S2_jj,energies,dim_in,sz endif enddo - write(iunit,'(X,I3,X,100(X,F16.10,X,F11.6,X,E11.3))') iter, to_print(1:3,1:N_st) + write(iunit,'(1X,I3,1X,100(1X,F16.10,1X,F11.6,1X,E11.3))') iter, to_print(1:3,1:N_st) call davidson_converged(lambda,residual_norm,wall,iter,cpu,N_st,converged) do k=1,N_st if (residual_norm(k) > 1.e8) then diff --git a/src/Davidson/u0Hu0.irp.f b/src/Davidson/u0Hu0.irp.f index a4f415a0..b096d407 100644 --- a/src/Davidson/u0Hu0.irp.f +++ b/src/Davidson/u0Hu0.irp.f @@ -342,7 +342,7 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_ ! istep = 1+ int(workload*target_workload_inv) istep = 1 do blockb2=0, istep-1 - write(tmp_task,'(3(I9,X),''|'',X)') sh, blockb2, istep + write(tmp_task,'(3(I9,1X),''|'',1X)') sh, blockb2, istep task = task//tmp_task ipos += 32 if (ipos+32 > iposmax) then @@ -918,8 +918,8 @@ end subroutine H_S2_u_0_nstates_test(v_0,s_0,u_0,H_jj,S2_jj,n,keys_tmp,Nint,N_st,sze_8) use bitmasks implicit none - integer(bit_kind), intent(in) :: keys_tmp(Nint,2,n) integer, intent(in) :: N_st,n,Nint, sze_8 + integer(bit_kind), intent(in) :: keys_tmp(Nint,2,n) double precision, intent(out) :: v_0(sze_8,N_st), s_0(sze_8,N_st) double precision, intent(in) :: u_0(sze_8,N_st) double precision, intent(in) :: H_jj(n), S2_jj(n) diff --git a/src/Determinants/determinants.irp.f b/src/Determinants/determinants.irp.f index bed3327d..2644801e 100644 --- a/src/Determinants/determinants.irp.f +++ b/src/Determinants/determinants.irp.f @@ -23,7 +23,7 @@ BEGIN_PROVIDER [ integer, N_det ] ! Number of determinants in the wave function END_DOC logical :: exists - character*64 :: label + character*(64) :: label PROVIDE ezfio_filename PROVIDE nproc if (read_wf) then @@ -88,7 +88,7 @@ BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ] END_DOC integer :: i logical :: exists - character*64 :: label + character*(64) :: label psi_det = 0_bit_kind if (read_wf) then diff --git a/src/Determinants/s2.irp.f b/src/Determinants/s2.irp.f index a807513c..a6e69fb5 100644 --- a/src/Determinants/s2.irp.f +++ b/src/Determinants/s2.irp.f @@ -252,8 +252,8 @@ end subroutine get_uJ_s2_uI(psi_keys_tmp,psi_coefs_tmp,n,nmax_coefs,nmax_keys,s2,nstates) implicit none use bitmasks - integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax_keys) integer, intent(in) :: n,nmax_coefs,nmax_keys,nstates + integer(bit_kind), intent(in) :: psi_keys_tmp(N_int,2,nmax_keys) double precision, intent(in) :: psi_coefs_tmp(nmax_coefs,nstates) double precision, intent(out) :: s2(nstates,nstates) double precision :: s2_tmp,accu @@ -344,7 +344,7 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,u_0,n,nmax_keys,nmax_coefs,nsta print*,'S^2 matrix in the basis of the states considered' do i = 1, nstates - write(*,'(100(F5.2,X))')s2(i,:) + write(*,'(100(F5.2,1X))')s2(i,:) enddo double precision :: accu_precision_diag,accu_precision_of_diag @@ -370,7 +370,7 @@ subroutine diagonalize_s2_betweenstates(keys_tmp,u_0,n,nmax_keys,nmax_coefs,nsta print*,'Modified S^2 matrix that will be diagonalized' do i = 1, nstates - write(*,'(10(F5.2,X))')s2(i,:) + write(*,'(10(F5.2,1X))')s2(i,:) s2(i,i) = s2(i,i) enddo diff --git a/src/Determinants/slater_rules.irp.f b/src/Determinants/slater_rules.irp.f index a3a647ac..c4bdcdc0 100644 --- a/src/Determinants/slater_rules.irp.f +++ b/src/Determinants/slater_rules.irp.f @@ -184,50 +184,50 @@ subroutine decode_exc_int2(exc,degree,h1,p1,h2,p2,s1,s2) select case(degree) case(2) if (exc(0,1,1) == 2) then - h1 = exc(1,1,1) - h2 = exc(2,1,1) - p1 = exc(1,2,1) - p2 = exc(2,2,1) - s1 = 1 - s2 = 1 + h1 = int(exc(1,1,1),2) + h2 = int(exc(2,1,1),2) + p1 = int(exc(1,2,1),2) + p2 = int(exc(2,2,1),2) + s1 = 1_2 + s2 = 1_2 else if (exc(0,1,2) == 2) then - h1 = exc(1,1,2) - h2 = exc(2,1,2) - p1 = exc(1,2,2) - p2 = exc(2,2,2) - s1 = 2 - s2 = 2 + h1 = int(exc(1,1,2),2) + h2 = int(exc(2,1,2),2) + p1 = int(exc(1,2,2),2) + p2 = int(exc(2,2,2),2) + s1 = 2_2 + s2 = 2_2 else - h1 = exc(1,1,1) - h2 = exc(1,1,2) - p1 = exc(1,2,1) - p2 = exc(1,2,2) - s1 = 1 - s2 = 2 + h1 = int(exc(1,1,1),2) + h2 = int(exc(1,1,2),2) + p1 = int(exc(1,2,1),2) + p2 = int(exc(1,2,2),2) + s1 = 1_2 + s2 = 2_2 endif case(1) if (exc(0,1,1) == 1) then - h1 = exc(1,1,1) - h2 = 0 - p1 = exc(1,2,1) - p2 = 0 - s1 = 1 - s2 = 0 + h1 = int(exc(1,1,1),2) + h2 = 0_2 + p1 = int(exc(1,2,1),2) + p2 = 0_2 + s1 = 1_2 + s2 = 0_2 else - h1 = exc(1,1,2) - h2 = 0 - p1 = exc(1,2,2) - p2 = 0 - s1 = 2 - s2 = 0 + h1 = int(exc(1,1,2),2) + h2 = 0_2 + p1 = int(exc(1,2,2),2) + p2 = 0_2 + s1 = 2_2 + s2 = 0_2 endif case(0) - h1 = 0 - p1 = 0 - h2 = 0 - p2 = 0 - s1 = 0 - s2 = 0 + h1 = 0_2 + p1 = 0_2 + h2 = 0_2 + p2 = 0_2 + s1 = 0_2 + s2 = 0_2 end select end @@ -2181,8 +2181,8 @@ end subroutine get_phase(key1,key2,phase,Nint) use bitmasks implicit none - integer(bit_kind), intent(in) :: key1(Nint,2), key2(Nint,2) integer, intent(in) :: Nint + integer(bit_kind), intent(in) :: key1(Nint,2), key2(Nint,2) double precision, intent(out) :: phase BEGIN_DOC ! Returns the phase between key1 and key2 diff --git a/src/Determinants/usefull_for_ovb.irp.f b/src/Determinants/useful_for_ovb.irp.f similarity index 97% rename from src/Determinants/usefull_for_ovb.irp.f rename to src/Determinants/useful_for_ovb.irp.f index 7b89897b..25bdb03a 100644 --- a/src/Determinants/usefull_for_ovb.irp.f +++ b/src/Determinants/useful_for_ovb.irp.f @@ -2,7 +2,8 @@ integer function n_open_shell(det_in,nint) implicit none use bitmasks - integer(bit_kind), intent(in) :: det_in(nint,2),nint + integer, intent(in) :: nint + integer(bit_kind), intent(in) :: det_in(nint,2) integer :: i n_open_shell = 0 do i=1,Nint @@ -13,7 +14,8 @@ end integer function n_closed_shell(det_in,nint) implicit none use bitmasks - integer(bit_kind), intent(in) :: det_in(nint,2),nint + integer, intent(in) :: nint + integer(bit_kind), intent(in) :: det_in(nint,2) integer :: i n_closed_shell = 0 do i=1,Nint @@ -24,7 +26,8 @@ end integer function n_closed_shell_cas(det_in,nint) implicit none use bitmasks - integer(bit_kind), intent(in) :: det_in(nint,2),nint + integer, intent(in) :: nint + integer(bit_kind), intent(in) :: det_in(nint,2) integer(bit_kind) :: det_tmp(nint,2) integer :: i n_closed_shell_cas = 0 diff --git a/src/MO_Basis/utils.irp.f b/src/MO_Basis/utils.irp.f index 0f338877..750e3420 100644 --- a/src/MO_Basis/utils.irp.f +++ b/src/MO_Basis/utils.irp.f @@ -88,7 +88,7 @@ subroutine mo_as_eigvectors_of_mo_matrix(matrix,n,m,label,sign) enddo endif do i=1,m - write (output_mo_basis,'(I8,X,F16.10)') i,eigvalues(i) + write (output_mo_basis,'(I8,1X,F16.10)') i,eigvalues(i) enddo write (output_mo_basis,'(A)') '======== ================' write (output_mo_basis,'(A)') '' @@ -135,7 +135,7 @@ subroutine mo_as_svd_vectors_of_mo_matrix(matrix,lda,m,n,label) write (output_mo_basis,'(A)') '======== ================' do i=1,m - write (output_mo_basis,'(I8,X,F16.10)') i,D(i) + write (output_mo_basis,'(I8,1X,F16.10)') i,D(i) enddo write (output_mo_basis,'(A)') '======== ================' write (output_mo_basis,'(A)') '' @@ -215,7 +215,7 @@ subroutine mo_as_eigvectors_of_mo_matrix_sort_by_observable(matrix,observable,n, write (output_mo_basis,'(A)') '' write (output_mo_basis,'(A)') '======== ================' do i = 1, m - write (output_mo_basis,'(I8,X,F16.10)') i,eigvalues(i) + write (output_mo_basis,'(I8,1X,F16.10)') i,eigvalues(i) enddo write (output_mo_basis,'(A)') '======== ================' write (output_mo_basis,'(A)') '' diff --git a/src/Nuclei/nuclei.irp.f b/src/Nuclei/nuclei.irp.f index b4da5fb1..34fae989 100644 --- a/src/Nuclei/nuclei.irp.f +++ b/src/Nuclei/nuclei.irp.f @@ -37,8 +37,8 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num_aligned,3) ] enddo deallocate(buffer) - character*(64), parameter :: f = '(A16, 4(X,F12.6))' - character*(64), parameter :: ft= '(A16, 4(X,A12 ))' + character*(64), parameter :: f = '(A16, 4(1X,F12.6))' + character*(64), parameter :: ft= '(A16, 4(1X,A12 ))' double precision, parameter :: a0= 0.529177249d0 call write_time(output_Nuclei) write(output_Nuclei,'(A)') '' diff --git a/src/Utils/map_functions.irp.f b/src/Utils/map_functions.irp.f index f5d6f4f8..28c787cd 100644 --- a/src/Utils/map_functions.irp.f +++ b/src/Utils/map_functions.irp.f @@ -76,8 +76,8 @@ subroutine map_load_from_disk(filename,map) double precision :: x type(c_ptr) :: c_pointer(3) integer :: fd(3) - integer*8 :: i,k, l - integer :: n_elements, j + integer*8 :: i,k,l + integer*4 :: j,n_elements @@ -112,7 +112,7 @@ subroutine map_load_from_disk(filename,map) ! Load memory from disk do j=1,n_elements x = x + map % map(i) % value(j) - l = iand(l,map % map(i) % key(j)) + l = iand(l,int(map % map(i) % key(j),8)) if (map % map(i) % value(j) > 1.e30) then stop 'Error in integrals file' endif diff --git a/src/Utils/map_module.f90 b/src/Utils/map_module.f90 index 80260233..3c5a94ff 100644 --- a/src/Utils/map_module.f90 +++ b/src/Utils/map_module.f90 @@ -407,7 +407,7 @@ subroutine map_update(map, key, value, sze, thr) call cache_map_shrink(local_map,thr) endif cache_key = iand(key(i),map_mask) - local_map%n_elements = local_map%n_elements + 1_8 + local_map%n_elements = local_map%n_elements + 1 local_map%value(local_map%n_elements) = value(i) local_map%key(local_map%n_elements) = cache_key local_map%sorted = .False.