diff --git a/scripts/update_README.py b/scripts/update_README.py index 811899d9..c530ae58 100755 --- a/scripts/update_README.py +++ b/scripts/update_README.py @@ -203,5 +203,8 @@ def main(): if __name__ == '__main__': - main() + try: + main() + except: + pass diff --git a/setup_environment.sh b/setup_environment.sh index 176cc604..db61497b 100755 --- a/setup_environment.sh +++ b/setup_environment.sh @@ -5,9 +5,6 @@ # Mon Apr 7 15:41:19 CEST 2014 QPACKAGE_ROOT=${PWD} -echo $QPACKAGE_ROOT -IRPF90=${QPACKAGE_ROOT}/irpf90/bin/irpf90 -echo $IRPF90 if [[ -z ${IRPF90} ]] ; then @@ -28,7 +25,9 @@ export QPACKAGE_ROOT=${QPACKAGE_ROOT} export PYTHONPATH+=:\${QPACKAGE_ROOT}/scripts export PATH+=:\${QPACKAGE_ROOT}/scripts export PATH+=:\${QPACKAGE_ROOT}/bin -export QPACKAGE_CACHE_URL="http://qmcchem.ups-tlse.fr/files/scemama/quantum_package/cache" +export QPACKAGE_CACHE_URL="http://qmcchem.ups-tlse.fr/files/scemama/quantum_package/cache +export PATH+=:${QPACKAGE_ROOT}/irpf90/bin/ +" EOF source quantum_package.rc diff --git a/src/BiInts/options.irp.f b/src/BiInts/options.irp.f index d4af85e1..f5d5fb8d 100644 --- a/src/BiInts/options.irp.f +++ b/src/BiInts/options.irp.f @@ -11,7 +11,6 @@ BEGIN_PROVIDER [ logical, write_mo_integrals ] call ezfio_get_bielec_integrals_write_mo_integrals(write_mo_integrals) else write_mo_integrals = .False. - call ezfio_set_bielec_integrals_write_mo_integrals(write_mo_integrals) endif END_PROVIDER @@ -29,7 +28,6 @@ BEGIN_PROVIDER [ logical, write_ao_integrals ] call ezfio_get_bielec_integrals_write_ao_integrals(write_ao_integrals) else write_ao_integrals = .False. - call ezfio_set_bielec_integrals_write_ao_integrals(write_ao_integrals) endif END_PROVIDER @@ -47,7 +45,6 @@ BEGIN_PROVIDER [ logical, read_mo_integrals ] call ezfio_get_bielec_integrals_read_mo_integrals(read_mo_integrals) else read_mo_integrals = .False. - call ezfio_set_bielec_integrals_read_mo_integrals(read_mo_integrals) endif END_PROVIDER @@ -65,7 +62,6 @@ BEGIN_PROVIDER [ logical, read_ao_integrals ] call ezfio_get_bielec_integrals_read_ao_integrals(read_ao_integrals) else read_ao_integrals = .False. - call ezfio_set_bielec_integrals_read_ao_integrals(read_ao_integrals) endif END_PROVIDER @@ -82,8 +78,7 @@ BEGIN_PROVIDER [ double precision, ao_integrals_threshold ] if (has) then call ezfio_get_bielec_integrals_threshold_ao(ao_integrals_threshold) else - ao_integrals_threshold = 1.d-15 - call ezfio_set_bielec_integrals_threshold_ao(ao_integrals_threshold) + ao_integrals_threshold = 1.d-12 endif END_PROVIDER @@ -102,7 +97,6 @@ BEGIN_PROVIDER [ double precision, mo_integrals_threshold ] call ezfio_get_bielec_integrals_threshold_mo(mo_integrals_threshold) else mo_integrals_threshold = 1.d-11 - call ezfio_set_bielec_integrals_threshold_mo(mo_integrals_threshold) endif END_PROVIDER @@ -121,7 +115,6 @@ BEGIN_PROVIDER [ logical, do_direct_integrals ] call ezfio_get_bielec_integrals_direct(do_direct_integrals) else do_direct_integrals = .False. - call ezfio_set_bielec_integrals_direct(do_direct_integrals) endif END_PROVIDER diff --git a/src/Bitmask/bitmasks.irp.f b/src/Bitmask/bitmasks.irp.f index 17d33c54..bec60e53 100644 --- a/src/Bitmask/bitmasks.irp.f +++ b/src/Bitmask/bitmasks.irp.f @@ -80,9 +80,6 @@ BEGIN_PROVIDER [ integer, N_generators_bitmask ] endif else N_generators_bitmask = 1 - call ezfio_set_bitmasks_N_int(N_int) - call ezfio_set_bitmasks_bit_kind(bit_kind) - call ezfio_set_bitmasks_N_mask_gen(N_generators_bitmask) endif ASSERT (N_generators_bitmask > 0) @@ -118,7 +115,6 @@ BEGIN_PROVIDER [ integer(bit_kind), generators_bitmask, (N_int,2,6,N_generators_ generators_bitmask(:,ispin,d_part2,k) = full_ijkl_bitmask(:,d_part2) enddo enddo - call ezfio_set_bitmasks_generators(generators_bitmask) endif END_PROVIDER @@ -148,9 +144,6 @@ BEGIN_PROVIDER [ integer, N_reference_bitmask ] endif else N_reference_bitmask = 1 - call ezfio_set_bitmasks_N_int(N_int) - call ezfio_set_bitmasks_bit_kind(bit_kind) - call ezfio_set_bitmasks_N_mask_ref(N_reference_bitmask) endif ASSERT (N_reference_bitmask > 0) @@ -174,7 +167,6 @@ BEGIN_PROVIDER [ integer(bit_kind), reference_bitmask, (N_int,2,2,N_reference_bi reference_bitmask(:,:,d_part1,1) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:)) reference_bitmask(:,:,d_hole2,1) = HF_bitmask reference_bitmask(:,:,d_part2,1) = iand(not(HF_bitmask(:,:)),full_ijkl_bitmask(:,:)) - call ezfio_set_bitmasks_reference(reference_bitmask) endif END_PROVIDER diff --git a/src/CIS_dressed/options.irp.f b/src/CIS_dressed/options.irp.f index 59b67c4f..50872abc 100644 --- a/src/CIS_dressed/options.irp.f +++ b/src/CIS_dressed/options.irp.f @@ -11,7 +11,6 @@ BEGIN_PROVIDER [ integer , n_state_cis ] call ezfio_get_cis_dressed_n_state_cis(n_state_cis) else n_state_cis = 5 - call ezfio_set_cis_dressed_n_state_cis(n_state_cis) endif END_PROVIDER @@ -29,7 +28,6 @@ BEGIN_PROVIDER [ integer , n_core_cis] call ezfio_get_cis_dressed_n_core_cis(n_core_cis) else n_core_cis = 0 - call ezfio_set_cis_dressed_n_core_cis(n_core_cis) endif END_PROVIDER @@ -47,7 +45,6 @@ BEGIN_PROVIDER [ integer , n_act_cis] call ezfio_get_cis_dressed_n_act_cis(n_act_cis) else n_act_cis = mo_tot_num - call ezfio_set_cis_dressed_n_act_cis(n_act_cis) endif END_PROVIDER @@ -65,7 +62,6 @@ BEGIN_PROVIDER [ logical , mp2_dressing] call ezfio_get_cis_dressed_mp2_dressing(mp2_dressing) else mp2_dressing = .False. - call ezfio_set_cis_dressed_mp2_dressing(mp2_dressing) endif END_PROVIDER @@ -83,7 +79,6 @@ BEGIN_PROVIDER [ logical , standard_doubles] call ezfio_get_cis_dressed_standard_doubles(standard_doubles) else standard_doubles = .True. - call ezfio_set_cis_dressed_standard_doubles(standard_doubles) endif END_PROVIDER diff --git a/src/Dets/H_apply.irp.f b/src/Dets/H_apply.irp.f index 6e240a4b..74a581d9 100644 --- a/src/Dets/H_apply.irp.f +++ b/src/Dets/H_apply.irp.f @@ -53,7 +53,6 @@ BEGIN_PROVIDER [ double precision, H_apply_threshold ] call ezfio_get_determinants_H_apply_threshold(H_apply_threshold) else H_apply_threshold = 1.d-10 - call ezfio_set_determinants_H_apply_threshold(H_apply_threshold) endif call write_time(output_Dets) call write_double(output_Dets, H_apply_threshold, & diff --git a/src/Dets/README.rst b/src/Dets/README.rst index 0b972cd9..35c61523 100644 --- a/src/Dets/README.rst +++ b/src/Dets/README.rst @@ -152,7 +152,7 @@ Documentation `davidson_threshold `_ Can be : [ energy | residual | both | wall_time | cpu_time | iterations ] -`det_search_key `_ +`det_search_key `_ Return an integer*8 corresponding to a determinant index for searching `n_det `_ @@ -164,20 +164,20 @@ Documentation `n_states `_ Number of states to consider -`psi_average_norm_contrib `_ +`psi_average_norm_contrib `_ Contribution of determinants to the state-averaged density -`psi_average_norm_contrib_sorted `_ +`psi_average_norm_contrib_sorted `_ Wave function sorted by determinants contribution to the norm (state-averaged) -`psi_coef `_ +`psi_coef `_ The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file is empty -`psi_coef_sorted `_ +`psi_coef_sorted `_ Wave function sorted by determinants contribution to the norm (state-averaged) -`psi_coef_sorted_bit `_ +`psi_coef_sorted_bit `_ Determinants on which we apply for perturbation. o They are sorted by determinants interpreted as integers. Useful to accelerate the search of a determinant @@ -189,14 +189,20 @@ Documentation `psi_det_size `_ Size of the psi_det/psi_coef arrays -`psi_det_sorted `_ +`psi_det_sorted `_ Wave function sorted by determinants contribution to the norm (state-averaged) -`psi_det_sorted_bit `_ +`psi_det_sorted_bit `_ Determinants on which we apply for perturbation. o They are sorted by determinants interpreted as integers. Useful to accelerate the search of a determinant +`read_dets `_ + Reads the determinants from the EZFIO file + +`save_wavefunction `_ + Save the wave function into the EZFIO file + `double_exc_bitmask `_ double_exc_bitmask(:,1,i) is the bitmask for holes of excitation 1 double_exc_bitmask(:,2,i) is the bitmask for particles of excitation 1 diff --git a/src/Dets/determinants.ezfio_config b/src/Dets/determinants.ezfio_config index a6e2f4c2..0fedee17 100644 --- a/src/Dets/determinants.ezfio_config +++ b/src/Dets/determinants.ezfio_config @@ -1,10 +1,10 @@ determinants - N_int integer + n_int integer bit_kind integer n_det integer n_states integer psi_coef double precision (determinants_n_det,determinants_n_states) - psi_det integer*8 (determinants_N_int*determinants_bit_kind/8,2,determinants_n_det) + psi_det integer*8 (determinants_n_int*determinants_bit_kind/8,2,determinants_n_det) H_apply_threshold double precision n_det_max_jacobi integer threshold_generators double precision diff --git a/src/Dets/determinants.irp.f b/src/Dets/determinants.irp.f index bf30e434..46249e5f 100644 --- a/src/Dets/determinants.irp.f +++ b/src/Dets/determinants.irp.f @@ -12,7 +12,6 @@ BEGIN_PROVIDER [ integer, N_states ] call ezfio_get_determinants_n_states(N_states) else N_states = 1 - call ezfio_set_determinants_n_states(N_states) endif ASSERT (N_states > 0) END_PROVIDER @@ -29,7 +28,6 @@ BEGIN_PROVIDER [ integer, N_det ] call ezfio_get_determinants_n_det(N_det) else N_det = 1 - call ezfio_set_determinants_n_det(N_det) endif ASSERT (N_det > 0) END_PROVIDER @@ -46,8 +44,7 @@ BEGIN_PROVIDER [ integer, N_det_max_jacobi ] if (exists) then call ezfio_get_determinants_n_det_max_jacobi(N_det_max_jacobi) else - N_det_max_jacobi = 1500 - call ezfio_set_determinants_n_det_max_jacobi(N_det_max_jacobi) + N_det_max_jacobi = 2000 endif ASSERT (N_det_max_jacobi > 0) END_PROVIDER @@ -61,47 +58,125 @@ BEGIN_PROVIDER [ integer, psi_det_size ] psi_det_size = 1000*N_states END_PROVIDER - BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ] +BEGIN_PROVIDER [ integer(bit_kind), psi_det, (N_int,2,psi_det_size) ] implicit none BEGIN_DOC ! The wave function determinants. Initialized with Hartree-Fock if the EZFIO file ! is empty END_DOC + integer*8, allocatable :: psi_det_read(:,:,:) + double precision, allocatable :: psi_coef_read(:,:) + integer*8 :: det_8(100) + integer(bit_kind) :: det_bk((100*8)/bit_kind) + integer :: N_int2, i + logical :: exists + equivalence (det_8, det_bk) - integer, save :: ifirst = 0 + call ezfio_has_determinants_N_int(exists) + if (exists) then + call ezfio_has_determinants_bit_kind(exists) + if (exists) then + call ezfio_has_determinants_N_det(exists) + if (exists) then + call ezfio_has_determinants_N_states(exists) + if (exists) then + call ezfio_has_determinants_psi_coef(exists) + if (exists) then + call ezfio_has_determinants_psi_det(exists) + endif + endif + endif + endif + endif - if (ifirst == 0) then - ifirst = 1 - psi_det = 0_bit_kind - endif - - integer :: i - do i=1,N_int - psi_det(i,1,1) = HF_bitmask(i,1) - psi_det(i,2,1) = HF_bitmask(i,2) - enddo + if (exists) then + call read_dets(psi_det,N_int,N_det) + else + psi_det = 0_bit_kind + do i=1,N_int + psi_det(i,1,1) = HF_bitmask(i,1) + psi_det(i,2,1) = HF_bitmask(i,2) + enddo + endif END_PROVIDER +subroutine read_dets(det,Nint,Ndet) + implicit none + BEGIN_DOC + ! Reads the determinants from the EZFIO file + END_DOC + + integer, intent(in) :: Nint,Ndet + integer(bit_kind), intent(out) :: det(Nint,2,Ndet) + integer*8, allocatable :: psi_det_read(:,:,:) + double precision, allocatable :: psi_coef_read(:,:) + integer*8 :: det_8(100) + integer(bit_kind) :: det_bk((100*8)/bit_kind) + integer :: N_int2 + integer :: i,k + equivalence (det_8, det_bk) + + call ezfio_get_determinants_N_int(N_int2) + ASSERT (N_int2 == N_int) + call ezfio_get_determinants_bit_kind(k) + ASSERT (k == bit_kind) + + N_int2 = (N_int*bit_kind)/8 + allocate (psi_det_read(N_int2,2,N_det)) + call ezfio_get_determinants_psi_det (psi_det_read) + do i=1,N_det + do k=1,N_int2 + det_8(k) = psi_det_read(k,1,i) + enddo + do k=1,N_int + det(k,1,i) = det_bk(k) + enddo + do k=1,N_int2 + det_8(k) = psi_det_read(k,2,i) + enddo + do k=1,N_int + det(k,2,i) = det_bk(k) + enddo + enddo + deallocate(psi_det_read) + +end + + BEGIN_PROVIDER [ double precision, psi_coef, (psi_det_size,N_states) ] - implicit none - BEGIN_DOC - ! The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file - ! is empty - END_DOC - - integer, save :: ifirst = 0 - integer :: i - - if (ifirst == 0) then - ifirst = 1 + implicit none + BEGIN_DOC + ! The wave function coefficients. Initialized with Hartree-Fock if the EZFIO file + ! is empty + END_DOC + + integer :: i,k, N_int2 + logical :: exists + double precision, allocatable :: psi_coef_read(:,:) + + call ezfio_has_determinants_psi_coef(exists) + + if (exists) then + + allocate (psi_coef_read(N_det,N_states)) + call ezfio_get_determinants_psi_coef(psi_coef_read) + do k=1,N_states + do i=1,N_det + psi_coef(i,k) = psi_coef_read(i,k) + enddo + enddo + deallocate(psi_coef_read) + + else + psi_coef = 0.d0 - endif - - do i=1,N_states - psi_coef(i,i) = 1.d0 - enddo - + do i=1,N_states + psi_coef(i,i) = 1.d0 + enddo + + endif + END_PROVIDER @@ -206,3 +281,52 @@ integer*8 function det_search_key(det,Nint) det_search_key = ieor(det_search_key,iand(det(i,1),det(i,2))) enddo end + +subroutine save_wavefunction + implicit none + BEGIN_DOC +! Save the wave function into the EZFIO file + END_DOC + integer*8, allocatable :: psi_det_save(:,:,:) + double precision, allocatable :: psi_coef_save(:,:) + integer*8 :: det_8(100) + integer(bit_kind) :: det_bk((100*8)/bit_kind) + integer :: N_int2 + equivalence (det_8, det_bk) + + integer :: i,k + + call ezfio_set_determinants_N_int(N_int) + call ezfio_set_determinants_bit_kind(bit_kind) + call ezfio_set_determinants_N_det(N_det) + call ezfio_set_determinants_N_states(N_states) + + N_int2 = (N_int*bit_kind)/8 + allocate (psi_det_save(N_int2,2,N_det)) + do i=1,N_det + do k=1,N_int + det_bk(k) = psi_det_sorted(k,1,i) + enddo + do k=1,N_int2 + psi_det_save(k,1,i) = det_8(k) + enddo + do k=1,N_int + det_bk(k) = psi_det(k,2,i) + enddo + do k=1,N_int2 + psi_det_save(k,2,i) = det_8(k) + enddo + enddo + call ezfio_set_determinants_psi_det(psi_det_save) + deallocate (psi_det_save) + + allocate (psi_coef_save(N_det,N_states)) + do k=1,N_states + do i=1,N_det + psi_coef_save(i,k) = psi_coef_sorted(i,k) + enddo + enddo + call ezfio_set_determinants_psi_coef(psi_coef_save) + deallocate (psi_coef_save) +end + diff --git a/src/Full_CI/full_ci.irp.f b/src/Full_CI/full_ci.irp.f index 8b30b577..bef1b05b 100644 --- a/src/Full_CI/full_ci.irp.f +++ b/src/Full_CI/full_ci.irp.f @@ -14,6 +14,7 @@ program cisd do while (maxval(abs(pt2(1:N_st))) > 1.d-3) call H_apply_FCI(pt2, norm_pert, H_pert_diag, N_st) call diagonalize_CI + call save_wavefunction print *, 'N_det = ', N_det print *, 'N_states = ', N_states print *, 'PT2 = ', pt2 diff --git a/src/Generators_full/generators.irp.f b/src/Generators_full/generators.irp.f index d2f6307a..3f3fba86 100644 --- a/src/Generators_full/generators.irp.f +++ b/src/Generators_full/generators.irp.f @@ -13,7 +13,6 @@ BEGIN_PROVIDER [ double precision, threshold_generators ] call ezfio_get_determinants_threshold_generators(threshold_generators) else threshold_generators = 0.99d0 - call ezfio_set_determinants_threshold_generators(threshold_generators) endif ASSERT (N_det > 0) call write_double(output_Dets,threshold_generators,'Threshold on generators') diff --git a/src/Hartree_Fock/options.irp.f b/src/Hartree_Fock/options.irp.f index f0a8659e..6576e36c 100644 --- a/src/Hartree_Fock/options.irp.f +++ b/src/Hartree_Fock/options.irp.f @@ -11,7 +11,6 @@ BEGIN_PROVIDER [ double precision,thresh_SCF ] call ezfio_get_Hartree_Fock_thresh_SCF(thresh_SCF) else thresh_SCF = 1.d-10 - call ezfio_set_Hartree_Fock_thresh_SCF(thresh_SCF) endif call write_time(output_Hartree_Fock) call write_double(output_Hartree_Fock, thresh_SCF, & @@ -32,7 +31,6 @@ BEGIN_PROVIDER [ integer, n_it_scf_max] call ezfio_get_Hartree_Fock_n_it_scf_max(n_it_scf_max) else n_it_scf_max = 30 - call ezfio_set_Hartree_Fock_n_it_scf_max(n_it_scf_max) endif END_PROVIDER @@ -51,7 +49,6 @@ BEGIN_PROVIDER [ logical, do_DIIS ] call ezfio_get_Hartree_Fock_DIIS(do_DIIS) else do_DIIS = .False. - call ezfio_set_Hartree_Fock_DIIS(do_DIIS) endif END_PROVIDER diff --git a/src/MOs/mos.irp.f b/src/MOs/mos.irp.f index 494b157c..b081d8ce 100644 --- a/src/MOs/mos.irp.f +++ b/src/MOs/mos.irp.f @@ -39,7 +39,6 @@ END_PROVIDER call ezfio_get_mo_basis_mo_label(mo_label) else mo_label = 'no_label' - call ezfio_set_mo_basis_mo_label(mo_label) endif ! Coefs diff --git a/src/Makefile.common b/src/Makefile.common index 488d1bf5..f71fe9f0 100644 --- a/src/Makefile.common +++ b/src/Makefile.common @@ -125,3 +125,7 @@ test: # Dummy rule to enable to force recompilation FORCE: +clena: clean + +vercylean: veryclean +veryclena: veryclean diff --git a/src/Makefile.config.ifort b/src/Makefile.config.ifort index 021083aa..866b08bc 100644 --- a/src/Makefile.config.ifort +++ b/src/Makefile.config.ifort @@ -5,7 +5,7 @@ DEBUG = 0 IRPF90_FLAGS+= --align=32 FC = ifort -g FCFLAGS= -FCFLAGS+= -axAVX,SSE4.3 +FCFLAGS+= -axAVX,SSE4.2 FCFLAGS+= -O2 FCFLAGS+= -ip FCFLAGS+= -opt-prefetch diff --git a/src/Selectors_full/selectors.irp.f b/src/Selectors_full/selectors.irp.f index e430f591..85fad182 100644 --- a/src/Selectors_full/selectors.irp.f +++ b/src/Selectors_full/selectors.irp.f @@ -13,7 +13,6 @@ BEGIN_PROVIDER [ double precision, threshold_selectors ] call ezfio_get_determinants_threshold_selectors(threshold_selectors) else threshold_selectors = 0.99d0 - call ezfio_set_determinants_threshold_selectors(threshold_selectors) endif ASSERT (N_det > 0) call write_double(output_Dets,threshold_selectors,'Threshold on selectors')