From 83dc0420a04da8df7219990d95c17e6af26836dc Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 11 Jul 2017 17:15:11 -0500 Subject: [PATCH 1/6] Update EZFIO.cfg --- plugins/Full_CI_ZMQ/EZFIO.cfg | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/plugins/Full_CI_ZMQ/EZFIO.cfg b/plugins/Full_CI_ZMQ/EZFIO.cfg index 15ebab6d..ad8eb0fb 100644 --- a/plugins/Full_CI_ZMQ/EZFIO.cfg +++ b/plugins/Full_CI_ZMQ/EZFIO.cfg @@ -12,7 +12,7 @@ interface: ezfio type: integer doc: Save data at each iteration : 1(Append) | 2(Overwrite) | 3(NoSave) interface: ezfio,ocaml -default: 1 +default: 3 [n_iter] interface: ezfio From 68587627455412fb2131ca87fc76067af8345410 Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 11 Jul 2017 19:17:51 -0500 Subject: [PATCH 2/6] Update hf.bats --- tests/bats/hf.bats | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/bats/hf.bats b/tests/bats/hf.bats index e280c986..0c1a9d7e 100644 --- a/tests/bats/hf.bats +++ b/tests/bats/hf.bats @@ -14,7 +14,7 @@ function run_HF() { test_exe SCF || skip qp_edit -c $1 ezfio set_file $1 - ezfio set hartree_fock thresh_scf 1.e-11 + ezfio set hartree_fock thresh_scf 1.e-8 qp_run SCF $1 energy="$(ezfio get hartree_fock energy)" eq $energy $2 $thresh From ed945404e848184b69a5b6cdabf85f8b05ccd92f Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 11 Jul 2017 19:29:14 -0500 Subject: [PATCH 3/6] Remove comment --- plugins/Hartree_Fock/SCF.irp.f | 2 -- 1 file changed, 2 deletions(-) diff --git a/plugins/Hartree_Fock/SCF.irp.f b/plugins/Hartree_Fock/SCF.irp.f index 64263e83..5336e8e0 100644 --- a/plugins/Hartree_Fock/SCF.irp.f +++ b/plugins/Hartree_Fock/SCF.irp.f @@ -34,8 +34,6 @@ subroutine create_guess endif end -ao_to_mo - subroutine run BEGIN_DOC From 79092e976ec76a941a79c53092c91da02769361a Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 11 Jul 2017 19:39:18 -0500 Subject: [PATCH 4/6] Workarroub BLAS-LAPCK error #53 or #51 --- tests/bats/hf.bats | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/bats/hf.bats b/tests/bats/hf.bats index 0c1a9d7e..4ba80d8b 100644 --- a/tests/bats/hf.bats +++ b/tests/bats/hf.bats @@ -14,7 +14,7 @@ function run_HF() { test_exe SCF || skip qp_edit -c $1 ezfio set_file $1 - ezfio set hartree_fock thresh_scf 1.e-8 + ezfio set hartree_fock thresh_scf 2.e-8 qp_run SCF $1 energy="$(ezfio get hartree_fock energy)" eq $energy $2 $thresh From 10dd86c72eecd5f26a8df9e9cf66a7fb6775d5fa Mon Sep 17 00:00:00 2001 From: Thomas Applencourt Date: Tue, 11 Jul 2017 19:50:34 -0500 Subject: [PATCH 5/6] Update pseudo.bats --- tests/bats/pseudo.bats | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tests/bats/pseudo.bats b/tests/bats/pseudo.bats index bd523ceb..35460926 100644 --- a/tests/bats/pseudo.bats +++ b/tests/bats/pseudo.bats @@ -14,7 +14,7 @@ function run_HF() { test_exe SCF || skip qp_edit -c $1 ezfio set_file $1 - ezfio set hartree_fock thresh_scf 1.e-8 + ezfio set hartree_fock thresh_scf 2.e-8 qp_run SCF $1 energy="$(ezfio get hartree_fock energy)" eq $energy $2 $thresh From f3b2bea2141a5d9618f080e6e1aab7243d6e2784 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 12 Jul 2017 23:58:45 +0200 Subject: [PATCH 6/6] Merged QMC modules (#208) * Fixed mmap * Truncated wf a la QMC=Chem * Merged QmcChem and qmcpack modules --- .../{QmcChem => QMC}/NEEDED_CHILDREN_MODULES | 0 plugins/{QmcChem => QMC}/README.rst | 0 plugins/{QmcChem => QMC}/dressed_dmc.irp.f | 0 .../{QmcChem => QMC}/pot_ao_pseudo_ints.irp.f | 0 plugins/{QmcChem => QMC}/pseudo.irp.f | 0 plugins/{QmcChem => QMC}/qmc_create_wf.irp.f | 0 plugins/{QmcChem => QMC}/qmc_e_curve.irp.f | 0 .../qp_convert_qmcpack_to_ezfio.py | 0 .../{QmcChem => QMC}/save_for_qmcchem.irp.f | 0 .../{qmcpack => QMC}/save_for_qmcpack.irp.f | 0 plugins/{QmcChem => QMC}/target_pt2_qmc.irp.f | 0 plugins/{QmcChem => QMC}/tree_dependency.png | Bin plugins/QMC/truncate_wf_spin.irp.f | 104 ++++++++++++++++++ src/Determinants/spindeterminants.irp.f | 33 ++++++ src/Utils/fortran_mmap.c | 9 ++ src/Utils/map_functions.irp.f | 20 ++-- src/Utils/mmap.f90 | 27 ++++- 17 files changed, 178 insertions(+), 15 deletions(-) rename plugins/{QmcChem => QMC}/NEEDED_CHILDREN_MODULES (100%) rename plugins/{QmcChem => QMC}/README.rst (100%) rename plugins/{QmcChem => QMC}/dressed_dmc.irp.f (100%) rename plugins/{QmcChem => QMC}/pot_ao_pseudo_ints.irp.f (100%) rename plugins/{QmcChem => QMC}/pseudo.irp.f (100%) rename plugins/{QmcChem => QMC}/qmc_create_wf.irp.f (100%) rename plugins/{QmcChem => QMC}/qmc_e_curve.irp.f (100%) rename plugins/{qmcpack => QMC}/qp_convert_qmcpack_to_ezfio.py (100%) rename plugins/{QmcChem => QMC}/save_for_qmcchem.irp.f (100%) rename plugins/{qmcpack => QMC}/save_for_qmcpack.irp.f (100%) rename plugins/{QmcChem => QMC}/target_pt2_qmc.irp.f (100%) rename plugins/{QmcChem => QMC}/tree_dependency.png (100%) create mode 100644 plugins/QMC/truncate_wf_spin.irp.f diff --git a/plugins/QmcChem/NEEDED_CHILDREN_MODULES b/plugins/QMC/NEEDED_CHILDREN_MODULES similarity index 100% rename from plugins/QmcChem/NEEDED_CHILDREN_MODULES rename to plugins/QMC/NEEDED_CHILDREN_MODULES diff --git a/plugins/QmcChem/README.rst b/plugins/QMC/README.rst similarity index 100% rename from plugins/QmcChem/README.rst rename to plugins/QMC/README.rst diff --git a/plugins/QmcChem/dressed_dmc.irp.f b/plugins/QMC/dressed_dmc.irp.f similarity index 100% rename from plugins/QmcChem/dressed_dmc.irp.f rename to plugins/QMC/dressed_dmc.irp.f diff --git a/plugins/QmcChem/pot_ao_pseudo_ints.irp.f b/plugins/QMC/pot_ao_pseudo_ints.irp.f similarity index 100% rename from plugins/QmcChem/pot_ao_pseudo_ints.irp.f rename to plugins/QMC/pot_ao_pseudo_ints.irp.f diff --git a/plugins/QmcChem/pseudo.irp.f b/plugins/QMC/pseudo.irp.f similarity index 100% rename from plugins/QmcChem/pseudo.irp.f rename to plugins/QMC/pseudo.irp.f diff --git a/plugins/QmcChem/qmc_create_wf.irp.f b/plugins/QMC/qmc_create_wf.irp.f similarity index 100% rename from plugins/QmcChem/qmc_create_wf.irp.f rename to plugins/QMC/qmc_create_wf.irp.f diff --git a/plugins/QmcChem/qmc_e_curve.irp.f b/plugins/QMC/qmc_e_curve.irp.f similarity index 100% rename from plugins/QmcChem/qmc_e_curve.irp.f rename to plugins/QMC/qmc_e_curve.irp.f diff --git a/plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py b/plugins/QMC/qp_convert_qmcpack_to_ezfio.py similarity index 100% rename from plugins/qmcpack/qp_convert_qmcpack_to_ezfio.py rename to plugins/QMC/qp_convert_qmcpack_to_ezfio.py diff --git a/plugins/QmcChem/save_for_qmcchem.irp.f b/plugins/QMC/save_for_qmcchem.irp.f similarity index 100% rename from plugins/QmcChem/save_for_qmcchem.irp.f rename to plugins/QMC/save_for_qmcchem.irp.f diff --git a/plugins/qmcpack/save_for_qmcpack.irp.f b/plugins/QMC/save_for_qmcpack.irp.f similarity index 100% rename from plugins/qmcpack/save_for_qmcpack.irp.f rename to plugins/QMC/save_for_qmcpack.irp.f diff --git a/plugins/QmcChem/target_pt2_qmc.irp.f b/plugins/QMC/target_pt2_qmc.irp.f similarity index 100% rename from plugins/QmcChem/target_pt2_qmc.irp.f rename to plugins/QMC/target_pt2_qmc.irp.f diff --git a/plugins/QmcChem/tree_dependency.png b/plugins/QMC/tree_dependency.png similarity index 100% rename from plugins/QmcChem/tree_dependency.png rename to plugins/QMC/tree_dependency.png diff --git a/plugins/QMC/truncate_wf_spin.irp.f b/plugins/QMC/truncate_wf_spin.irp.f new file mode 100644 index 00000000..b4d6e500 --- /dev/null +++ b/plugins/QMC/truncate_wf_spin.irp.f @@ -0,0 +1,104 @@ +program e_curve + use bitmasks + implicit none + integer :: i,j,k, kk, nab, m, l + double precision :: norm, E, hij, num, ci, cj + 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 + + nab = n_det_alpha_unique+n_det_beta_unique + allocate ( norm_sort(0:nab), iorder(0:nab) ) + + double precision :: thresh + integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:) + double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:) + double precision, allocatable :: u_0(:,:), v_0(:,:) + allocate(u_t(N_states,N_det),v_t(N_states,N_det),s_t(N_states,N_det)) + allocate(u_0(N_states,N_det),v_0(N_states,N_det)) + + print *, 'Threshold?' + read(*,*) thresh + + norm_sort(0) = 0.d0 + iorder(0) = 0 + do i=1,n_det_alpha_unique + norm_sort(i) = det_alpha_norm(i) + iorder(i) = i + enddo + + do i=1,n_det_beta_unique + norm_sort(i+n_det_alpha_unique) = det_beta_norm(i) + iorder(i+n_det_alpha_unique) = -i + enddo + + call dsort(norm_sort(1),iorder(1),nab) + + + PROVIDE psi_bilinear_matrix_values nuclear_repulsion + print *, '' + do j=0,nab + i = iorder(j) + if (i<0) then + do k=1,n_det + if (psi_bilinear_matrix_columns(k) == -i) then + psi_bilinear_matrix_values(k,1) = 0.d0 + endif + enddo + else + do k=1,n_det + if (psi_bilinear_matrix_rows(k) == i) then + psi_bilinear_matrix_values(k,1) = 0.d0 + endif + enddo + endif + if (thresh > norm_sort(j)) then + cycle + endif + + u_0 = psi_bilinear_matrix_values(1:N_det,1:N_states) + v_t = 0.d0 + s_t = 0.d0 + call dtranspose( & + u_0, & + size(u_0, 1), & + u_t, & + size(u_t, 1), & + N_det, N_states) + call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_states,N_det,1,N_det,0,1) + call dtranspose( & + v_t, & + size(v_t, 1), & + v_0, & + size(v_0, 1), & + N_states, N_det) + + double precision, external :: u_dot_u, u_dot_v + do i=1,N_states + e_0(i) = u_dot_v(v_t(1,i),u_0(1,i),N_det)/u_dot_u(u_0(1,i),N_det) + enddo + + m = 0 + do k=1,n_det + if (psi_bilinear_matrix_values(k,1) /= 0.d0) then + m = m+1 + endif + enddo + + E = E_0(1) + nuclear_repulsion + norm = u_dot_u(u_0(1,1),N_det) + print *, 'Number of determinants:', m + print *, 'Energy', E + exit + enddo + call wf_of_psi_bilinear_matrix() + call save_wavefunction + + deallocate (iorder, norm_sort) +end + diff --git a/src/Determinants/spindeterminants.irp.f b/src/Determinants/spindeterminants.irp.f index 10edf710..a1ad04fe 100644 --- a/src/Determinants/spindeterminants.irp.f +++ b/src/Determinants/spindeterminants.irp.f @@ -1204,3 +1204,36 @@ N_int;; END_TEMPLATE +subroutine wf_of_psi_bilinear_matrix(truncate) + use bitmasks + implicit none + BEGIN_DOC +! Generate a wave function containing all possible products +! of alpha and beta determinants + END_DOC + logical, intent(in) :: truncate + integer :: i,j,k + integer(bit_kind) :: tmp_det(N_int,2) + 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) + j = psi_bilinear_matrix_columns(k) + psi_det(1:N_int,1,k) = psi_det_alpha_unique(1:N_int,i) + psi_det(1:N_int,2,k) = psi_det_beta_unique (1:N_int,j) + enddo + psi_coef(1:N_det,1:N_states) = psi_bilinear_matrix_values(1:N_det,1:N_states) + TOUCH psi_det psi_coef + + psi_det = psi_det_sorted + psi_coef = psi_coef_sorted + do while (sum( dabs(psi_coef(N_det,1:N_states)) ) == 0.d0) + N_det -= 1 + enddo + SOFT_TOUCH psi_det psi_coef N_det + +end + diff --git a/src/Utils/fortran_mmap.c b/src/Utils/fortran_mmap.c index eee8337e..41ad93ec 100644 --- a/src/Utils/fortran_mmap.c +++ b/src/Utils/fortran_mmap.c @@ -70,3 +70,12 @@ void munmap_fortran(size_t bytes, int fd, void* map) } close(fd); } + + +void msync_fortran(size_t bytes, int fd, void* map) +{ + if (msync(map, bytes, MS_SYNC) == -1) { + perror("Error syncing the mmap file"); + } +} + diff --git a/src/Utils/map_functions.irp.f b/src/Utils/map_functions.irp.f index 54797679..de7f66d7 100644 --- a/src/Utils/map_functions.irp.f +++ b/src/Utils/map_functions.irp.f @@ -52,18 +52,14 @@ subroutine map_save_to_disk(filename,map) map % consolidated_idx (map % map_size + 2_8) = k map % consolidated = .True. + integer*8 :: n_elements + n_elements = int(map % n_elements,8) - call munmap( (/ map % map_size + 2_8 /), 8, fd(1), c_pointer(1)) - call mmap(trim(filename)//'_consolidated_idx', (/ map % map_size + 2_8 /), 8, fd(1), .True., c_pointer(1)) - call c_f_pointer(c_pointer(1),map % consolidated_idx, (/ map % map_size +2_8/)) - - call munmap( (/ map % n_elements /), cache_key_kind, fd(2), c_pointer(2)) - call mmap(trim(filename)//'_consolidated_key', (/ map % n_elements /), cache_key_kind, fd(2), .True., c_pointer(2)) - call c_f_pointer(c_pointer(2),map % consolidated_key, (/ map % n_elements /)) - - call munmap( (/ map % n_elements /), integral_kind, fd(3), c_pointer(3)) - call mmap(trim(filename)//'_consolidated_value', (/ map % n_elements /), integral_kind, fd(3), .True., c_pointer(3)) - call c_f_pointer(c_pointer(3),map % consolidated_value, (/ map % n_elements /)) + print *, 'Writing data to disk...' + call msync ( (/ map % map_size + 2_8 /), 8, fd(1), c_pointer(1)) + call msync ( (/ n_elements /), cache_key_kind, fd(2), c_pointer(2)) + call msync ( (/ n_elements /), integral_kind , fd(3), c_pointer(3)) + print *, 'Done' end @@ -79,8 +75,6 @@ subroutine map_load_from_disk(filename,map) integer*8 :: i,k,l integer*4 :: j,n_elements - - if (map % consolidated) then stop 'map already consolidated' endif diff --git a/src/Utils/mmap.f90 b/src/Utils/mmap.f90 index 58def0ae..5a833881 100644 --- a/src/Utils/mmap.f90 +++ b/src/Utils/mmap.f90 @@ -15,7 +15,14 @@ module mmap_module integer(c_int), intent(in), value :: read_only end function - subroutine c_munmap(length, fd, map) bind(c,name='munmap_fortran') + subroutine c_munmap_fortran(length, fd, map) bind(c,name='munmap_fortran') + use iso_c_binding + integer(c_size_t), intent(in), value :: length + integer(c_int), intent(in), value :: fd + type(c_ptr), intent(in), value :: map + end subroutine + + subroutine c_msync_fortran(length, fd, map) bind(c,name='msync_fortran') use iso_c_binding integer(c_size_t), intent(in), value :: length integer(c_int), intent(in), value :: fd @@ -61,7 +68,23 @@ module mmap_module length = PRODUCT( shape(:) ) * bytes fd_ = fd - call c_munmap( length, fd_, map) + call c_munmap_fortran( length, fd_, map) + end subroutine + + subroutine msync(shape, bytes, fd, map) + use iso_c_binding + implicit none + integer*8, intent(in) :: shape(:) ! Shape of the array to map + integer, intent(in) :: bytes ! Number of bytes per element + integer, intent(in) :: fd ! File descriptor + type(c_ptr), intent(in) :: map ! C pointer + + integer(c_size_t) :: length + integer(c_int) :: fd_ + + length = PRODUCT( shape(:) ) * bytes + fd_ = fd + call c_msync_fortran( length, fd_, map) end subroutine end module mmap_module