diff --git a/.travis.yml b/.travis.yml deleted file mode 100644 index bec11f5e..00000000 --- a/.travis.yml +++ /dev/null @@ -1,52 +0,0 @@ -#sudo: true -#before_script: -# - sudo apt-get update -q -# - sudo apt-get remove curl -# - sudo apt-get remove zlib1g-dev -# - sudo apt-get install autoconf -# - sudo rm /usr/local/bin/bats - -os: linux - -dist: bionic - -sudo: false - -compiler: gfortran - -addons: - apt: - packages: - - gfortran - - gcc - - libatlas-base-dev -# - liblapack-dev -# - libblas-dev - - wget - -env: - - OPAMROOT=$HOME/.opam - -cache: - directories: - - $HOME/.opam/ - - $HOME/cache - -language: python -python: - - "3.7" - -stages: - - configuration - - compilation - - testing - -jobs: - include: - - stage: configuration - script: travis/configuration.sh - - stage: compilation - script: travis/compilation.sh - - stage: testing - script: travis/testing.sh - diff --git a/RELEASE_NOTES.org b/RELEASE_NOTES.org index 9b579146..3bd02898 100644 --- a/RELEASE_NOTES.org +++ b/RELEASE_NOTES.org @@ -9,15 +9,23 @@ - Configure adapted for ARM - Added many types of integrals - Accelerated four-index transformation - -*** TODO: take from dev - - [ ] Added GTOs with complex exponent - - Updated version of f77-zmq - Added transcorrelated SCF - Added transcorrelated CIPSI + - Added CCSD and CCSD(T) + - Added MO localization + - Changed coupling parameters for ROHF + - General Davidson algorithm + - Accelerated restore_symmetry + - Point charges in the Hamiltonian + - Removed cryptokit dependency in OCaml + - Using now standard convention in RDM + - Added molecular properties + - [ ] Added GTOs with complex exponent + +*** TODO: take from dev + - Updated version of f77-zmq - Started to introduce shells in AOs - Added ECMD UEG functional - - General Davidson algorithm * Version 2.2 diff --git a/external/qp2-dependencies b/external/qp2-dependencies index 6e23ebac..ce14f57b 160000 --- a/external/qp2-dependencies +++ b/external/qp2-dependencies @@ -1 +1 @@ -Subproject commit 6e23ebac001acae91d1c762ca934e09a9b7d614a +Subproject commit ce14f57b50511825a9fedb096749200779d3f4d4 diff --git a/scripts/Hn.py b/scripts/Hn.py index a4119145..0f938510 100644 --- a/scripts/Hn.py +++ b/scripts/Hn.py @@ -5,7 +5,7 @@ arg = sys.argv #f = open('data_dft','r') n = int(sys.argv[1]) r = float(sys.argv[2]) -f = open('H'+str(n)+'_'+str(r),'w') +f = open('H'+str(n)+'_'+str(r)+'.xyz','w') string=str(n)+"\n" f.write(string) string="\n" diff --git a/scripts/ezfio_interface/ezfio_generate_provider.py b/scripts/ezfio_interface/ezfio_generate_provider.py index 6b49955b..a282b834 100755 --- a/scripts/ezfio_interface/ezfio_generate_provider.py +++ b/scripts/ezfio_interface/ezfio_generate_provider.py @@ -52,7 +52,7 @@ BEGIN_PROVIDER [ %(type)s, %(name)s %(size)s ] %(test_null_size)s call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has) if (has) then - write(6,'(A)') '.. >>>>> [ IO READ: %(name)s ] <<<<< ..' +! write(6,'(A)') '.. >>>>> [ IO READ: %(name)s ] <<<<< ..' call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s) else print *, '%(ezfio_dir)s/%(ezfio_name)s not found in EZFIO file' @@ -117,7 +117,7 @@ END_PROVIDER output = self.output name = self.name l_write = ["", - " call write_time(%(output)s)", + "! call write_time(%(output)s)", ""] self.write = "\n".join(l_write) % locals() @@ -129,7 +129,7 @@ END_PROVIDER write = self.write_correspondance[self.type] l_write = ["", - " call write_time(%(output)s)", + "! call write_time(%(output)s)", " call %(write)s(%(output)s, %(name)s, &", " '%(name)s')", ""] diff --git a/scripts/get_fci_tc_conv.sh b/scripts/get_fci_tc_conv.sh new file mode 100755 index 00000000..643f3ac0 --- /dev/null +++ b/scripts/get_fci_tc_conv.sh @@ -0,0 +1,2 @@ +file=$1 +grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc diff --git a/scripts/qp_extract_cipsi_data.py b/scripts/qp_extract_cipsi_data.py new file mode 100755 index 00000000..8f0b1f3c --- /dev/null +++ b/scripts/qp_extract_cipsi_data.py @@ -0,0 +1,54 @@ +#!/usr/bin/env python3 + +import re +import sys + +# Read output file +with open(sys.argv[1], 'r') as file: + output = file.read() + + +def extract_data(output): + lines = output.split("\n") + data = [] + + n_det = None + e = None + pt2 = None + err_pt2 = None + rpt2 = None + err_rpt2 = None + e_ex = None + + + reading = False + for iline, line in enumerate(lines): + if not reading and line.startswith(" N_det "): + n_det = int(re.search(r"N_det\s+=\s+(\d+)", line).group(1)) + reading = True + + if reading: + if line.startswith(" E "): + e = float(re.search(r"E\s+=\s+(-?\d+\.\d+)", line).group(1)) + elif line.startswith(" PT2 "): + pt2 = float(re.search(r"PT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1)) + err_pt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1)) + elif line.startswith(" rPT2 "): + rpt2 = float(re.search(r"rPT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1)) + err_rpt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1)) + elif "minimum PT2 Extrapolated energy" in line: + e_ex_line = lines[iline+2] + e_ex = float(e_ex_line.split()[1]) + reading = False + + data.append((n_det, e, pt2, err_pt2, rpt2, err_rpt2, e_ex)) + n_det = e = pt2 = err_pt2 = rpt2 = err_rpt2 = e_ex = None + + return data + +data = extract_data(output) + +for item in data: + print(" ".join(str(x) for x in item)) + + diff --git a/src/bi_ort_ints/three_body_ijmk.irp.f b/src/bi_ort_ints/three_body_ijmk.irp.f index 853972f7..5afd49ab 100644 --- a/src/bi_ort_ints/three_body_ijmk.irp.f +++ b/src/bi_ort_ints/three_body_ijmk.irp.f @@ -27,7 +27,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort, (mo_num, mo_num, !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i,j,k,m,integral) & !$OMP SHARED (mo_num,three_e_4_idx_direct_bi_ort) - !$OMP DO SCHEDULE (dynamic) + !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) do i = 1, mo_num do k = 1, mo_num do j = 1, mo_num @@ -74,7 +74,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i,j,k,m,integral) & !$OMP SHARED (mo_num,three_e_4_idx_cycle_1_bi_ort) - !$OMP DO SCHEDULE (dynamic) + !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) do i = 1, mo_num do k = 1, mo_num do j = 1, mo_num @@ -121,7 +121,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i,j,k,m,integral) & !$OMP SHARED (mo_num,three_e_4_idx_cycle_2_bi_ort) - !$OMP DO SCHEDULE (dynamic) + !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) do i = 1, mo_num do k = 1, mo_num do j = 1, mo_num @@ -168,7 +168,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort, (mo_num, mo_num, !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i,j,k,m,integral) & !$OMP SHARED (mo_num,three_e_4_idx_exch23_bi_ort) - !$OMP DO SCHEDULE (dynamic) + !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) do i = 1, mo_num do k = 1, mo_num do j = 1, mo_num @@ -214,7 +214,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort, (mo_num, mo_num, !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i,j,k,m,integral) & !$OMP SHARED (mo_num,three_e_4_idx_exch13_bi_ort) - !$OMP DO SCHEDULE (dynamic) + !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) do i = 1, mo_num do k = 1, mo_num do j = 1, mo_num @@ -261,7 +261,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort, (mo_num, mo_num, !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i,j,k,m,integral) & !$OMP SHARED (mo_num,three_e_4_idx_exch12_bi_ort) - !$OMP DO SCHEDULE (dynamic) + !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) do i = 1, mo_num do k = 1, mo_num do j = 1, mo_num diff --git a/src/bi_ort_ints/three_body_ijmkl.irp.f b/src/bi_ort_ints/three_body_ijmkl.irp.f index bd5c4977..ae4c9bd5 100644 --- a/src/bi_ort_ints/three_body_ijmkl.irp.f +++ b/src/bi_ort_ints/three_body_ijmkl.irp.f @@ -26,7 +26,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num, !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i,j,k,m,l,integral) & !$OMP SHARED (mo_num,three_e_5_idx_direct_bi_ort) - !$OMP DO SCHEDULE (dynamic) + !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) do i = 1, mo_num do k = 1, mo_num do j = 1, mo_num @@ -75,7 +75,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i,j,k,m,l,integral) & !$OMP SHARED (mo_num,three_e_5_idx_cycle_1_bi_ort) - !$OMP DO SCHEDULE (dynamic) + !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) do i = 1, mo_num do k = 1, mo_num do j = 1, mo_num @@ -124,7 +124,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i,j,k,m,l,integral) & !$OMP SHARED (mo_num,three_e_5_idx_cycle_2_bi_ort) - !$OMP DO SCHEDULE (dynamic) + !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) do i = 1, mo_num do k = 1, mo_num do j = 1, mo_num @@ -173,7 +173,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort, (mo_num, mo_num, !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i,j,k,m,l,integral) & !$OMP SHARED (mo_num,three_e_5_idx_exch23_bi_ort) - !$OMP DO SCHEDULE (dynamic) + !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) do i = 1, mo_num do k = 1, mo_num do j = 1, mo_num @@ -222,7 +222,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (mo_num, mo_num, !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i,j,k,m,l,integral) & !$OMP SHARED (mo_num,three_e_5_idx_exch13_bi_ort) - !$OMP DO SCHEDULE (dynamic) + !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) do i = 1, mo_num do k = 1, mo_num do j = 1, mo_num @@ -271,7 +271,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num, !$OMP DEFAULT (NONE) & !$OMP PRIVATE (i,j,k,m,l,integral) & !$OMP SHARED (mo_num,three_e_5_idx_exch12_bi_ort) - !$OMP DO SCHEDULE (dynamic) + !$OMP DO SCHEDULE (dynamic) COLLAPSE(2) do i = 1, mo_num do k = 1, mo_num do j = 1, mo_num diff --git a/src/davidson/input.irp.f b/src/davidson/input.irp.f index aba88ae9..b37c87d0 100644 --- a/src/davidson/input.irp.f +++ b/src/davidson/input.irp.f @@ -30,10 +30,5 @@ BEGIN_PROVIDER [ integer, n_states_diag ] endif IRP_ENDIF - call write_time(6) - if (mpi_master) then - write(6, *) 'Read n_states_diag' - endif - END_PROVIDER diff --git a/src/mo_basis/mo_class.irp.f b/src/mo_basis/mo_class.irp.f index 95fbb443..7705e414 100644 --- a/src/mo_basis/mo_class.irp.f +++ b/src/mo_basis/mo_class.irp.f @@ -1,8 +1,3 @@ -! DO NOT MODIFY BY HAND -! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py -! from file /home/eginer/programs/qp2/src/mo_basis/EZFIO.cfg - - BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ] implicit none BEGIN_DOC @@ -35,6 +30,4 @@ BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ] endif IRP_ENDIF - call write_time(6) - END_PROVIDER diff --git a/src/non_h_ints_mu/grad_squared.irp.f b/src/non_h_ints_mu/grad_squared.irp.f index 7925fa7c..1fd39f6a 100644 --- a/src/non_h_ints_mu/grad_squared.irp.f +++ b/src/non_h_ints_mu/grad_squared.irp.f @@ -2,7 +2,7 @@ ! --- ! TODO : strong optmization : write the loops in a different way -! : for each couple of AO, the gaussian product are done once for all +! : for each couple of AO, the gaussian product are done once for all BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num, n_points_final_grid) ] @@ -20,14 +20,14 @@ BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num, n_poi ! gradu_squared_u_ij_mu = -0.50 x \int r2 \phi_i(2) \phi_j(2) [ v1^2 v2^2 ((grad_1 u12)^2 + (grad_2 u12^2)]) + u12^2 v2^2 (grad_1 v1)^2 + 2 u12 v1 v2^2 (grad_1 u12) . (grad_1 v1) ] ! = -0.25 x v1^2 \int r2 \phi_i(2) \phi_j(2) [1 - erf(mu r12)]^2 v2^2 ! + -0.50 x (grad_1 v1)^2 \int r2 \phi_i(2) \phi_j(2) u12^2 v2^2 - ! + -1.00 x v1 (grad_1 v1) \int r2 \phi_i(2) \phi_j(2) (grad_1 u12) v2^2 + ! + -1.00 x v1 (grad_1 v1) \int r2 \phi_i(2) \phi_j(2) (grad_1 u12) v2^2 ! = v1^2 x int2_grad1u2_grad2u2_j1b2 ! + -0.5 x (grad_1 v1)^2 x int2_u2_j1b2 ! + -1.0 X V1 x (grad_1 v1) \cdot [ int2_u_grad1u_j1b2 x r - int2_u_grad1u_x_j1b ] ! ! END_DOC - + implicit none integer :: ipoint, i, j, m, igauss double precision :: x, y, z, r(3), delta, coef @@ -100,7 +100,7 @@ BEGIN_PROVIDER [ double precision, gradu_squared_u_ij_mu, (ao_num, ao_num, n_poi call wall_time(time1) print*, ' Wall time for gradu_squared_u_ij_mu = ', time1 - time0 -END_PROVIDER +END_PROVIDER ! --- @@ -151,7 +151,7 @@ END_PROVIDER ! ! deallocate(ac_mat) ! -!END_PROVIDER +!END_PROVIDER ! --- @@ -214,12 +214,12 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_loop, (ao_num, ao_num, ao_nu call wall_time(time1) print*, ' Wall time for tc_grad_square_ao_loop = ', time1 - time0 -END_PROVIDER +END_PROVIDER ! --- BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_grid) ] - + implicit none integer :: ipoint, i, j, m, igauss double precision :: r(3), delta, coef @@ -267,7 +267,7 @@ BEGIN_PROVIDER [ double precision, grad12_j12, (ao_num, ao_num, n_points_final_g call wall_time(time1) print*, ' Wall time for grad12_j12 = ', time1 - time0 -END_PROVIDER +END_PROVIDER ! --- @@ -297,12 +297,12 @@ BEGIN_PROVIDER [ double precision, u12sq_j1bsq, (ao_num, ao_num, n_points_final_ call wall_time(time1) print*, ' Wall time for u12sq_j1bsq = ', time1 - time0 -END_PROVIDER +END_PROVIDER ! --- BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num, n_points_final_grid) ] - + implicit none integer :: ipoint, i, j, m, igauss double precision :: x, y, z @@ -347,7 +347,7 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b, (ao_num, ao_num, call wall_time(time1) print*, ' Wall time for u12_grad1_u12_j1b_grad1_j1b = ', time1 - time0 -END_PROVIDER +END_PROVIDER ! --- @@ -370,26 +370,18 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao if(read_tc_integ) then - open(unit=11, form="unformatted", file='tc_grad_square_ao', action="read") - do i = 1, ao_num - do j = 1, ao_num - do k = 1, ao_num - do l = 1, ao_num - read(11) tc_grad_square_ao(l,k,j,i) - enddo - enddo - enddo - enddo + open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao', action="read") + read(11) tc_grad_square_ao close(11) else allocate(b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid)) - + b_mat = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i, k, ipoint) & + !$OMP PRIVATE (i, k, ipoint) & !$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector) !$OMP DO SCHEDULE (static) do i = 1, ao_num @@ -401,11 +393,11 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao enddo !$OMP END DO !$OMP END PARALLEL - + tmp = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (j, l, ipoint) & + !$OMP PRIVATE (j, l, ipoint) & !$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq, u12_grad1_u12_j1b_grad1_j1b, grad12_j12) !$OMP DO SCHEDULE (static) do ipoint = 1, n_points_final_grid @@ -417,25 +409,25 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao enddo !$OMP END DO !$OMP END PARALLEL - + tc_grad_square_ao = 0.d0 call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 & , tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid & , 1.d0, tc_grad_square_ao, ao_num*ao_num) deallocate(tmp, b_mat) - + call sum_A_At(tc_grad_square_ao(1,1,1,1), ao_num*ao_num) - + !!$OMP PARALLEL & !!$OMP DEFAULT (NONE) & - !!$OMP PRIVATE (i, j, k, l) & + !!$OMP PRIVATE (i, j, k, l) & !!$OMP SHARED (ac_mat, tc_grad_square_ao, ao_num) !!$OMP DO SCHEDULE (static) ! do j = 1, ao_num ! do l = 1, ao_num ! do i = 1, ao_num ! do k = 1, ao_num - ! tc_grad_square_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i) + ! tc_grad_square_ao(k,i,l,j) = ac_mat(k,i,l,j) + ac_mat(l,j,k,i) ! enddo ! enddo ! enddo @@ -444,23 +436,17 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao !!$OMP END PARALLEL endif - if(write_tc_integ) then - open(unit=11, form="unformatted", file='tc_grad_square_ao', action="write") - do i = 1, ao_num - do j = 1, ao_num - do k = 1, ao_num - do l = 1, ao_num - write(11) tc_grad_square_ao(l,k,j,i) - enddo - enddo - enddo - enddo + if(write_tc_integ.and.mpi_master) then + open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao', action="write") + call ezfio_set_work_empty(.False.) + write(11) tc_grad_square_ao close(11) + call ezfio_set_tc_keywords_io_tc_integ('Read') endif call wall_time(time1) print*, ' Wall time for tc_grad_square_ao = ', time1 - time0 -END_PROVIDER +END_PROVIDER ! --- diff --git a/src/non_h_ints_mu/grad_squared_manu.irp.f b/src/non_h_ints_mu/grad_squared_manu.irp.f index cb9e15c4..66f3c693 100644 --- a/src/non_h_ints_mu/grad_squared_manu.irp.f +++ b/src/non_h_ints_mu/grad_squared_manu.irp.f @@ -17,29 +17,21 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu call wall_time(time0) if(read_tc_integ) then - - open(unit=11, form="unformatted", file='tc_grad_square_ao_test', action="read") - do i = 1, ao_num - do j = 1, ao_num - do k = 1, ao_num - do l = 1, ao_num - read(11) tc_grad_square_ao_test(l,k,j,i) - enddo - enddo - enddo - enddo + + open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao_test', action="read") + read(11) tc_grad_square_ao_test close(11) else provide u12sq_j1bsq_test u12_grad1_u12_j1b_grad1_j1b_test grad12_j12_test - + allocate(b_mat(n_points_final_grid,ao_num,ao_num), tmp(ao_num,ao_num,n_points_final_grid)) - + b_mat = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i, k, ipoint) & + !$OMP PRIVATE (i, k, ipoint) & !$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector) !$OMP DO SCHEDULE (static) do i = 1, ao_num @@ -51,11 +43,11 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu enddo !$OMP END DO !$OMP END PARALLEL - + tmp = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (j, l, ipoint) & + !$OMP PRIVATE (j, l, ipoint) & !$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq_test, u12_grad1_u12_j1b_grad1_j1b_test, grad12_j12_test) !$OMP DO SCHEDULE (static) do ipoint = 1, n_points_final_grid @@ -67,23 +59,23 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu enddo !$OMP END DO !$OMP END PARALLEL - + tc_grad_square_ao_test = 0.d0 call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 & , tmp(1,1,1), ao_num*ao_num, b_mat(1,1,1), n_points_final_grid & , 1.d0, tc_grad_square_ao_test, ao_num*ao_num) deallocate(tmp, b_mat) - + call sum_A_At(tc_grad_square_ao_test(1,1,1,1), ao_num*ao_num) !do i = 1, ao_num ! do j = 1, ao_num ! do k = i, ao_num - + ! do l = max(j,k), ao_num ! tc_grad_square_ao_test(i,j,k,l) = 0.5d0 * (tc_grad_square_ao_test(i,j,k,l) + tc_grad_square_ao_test(k,l,i,j)) ! tc_grad_square_ao_test(k,l,i,j) = tc_grad_square_ao_test(i,j,k,l) ! end do - + ! !if (j.eq.k) then ! ! do l = j+1, ao_num ! ! tc_grad_square_ao_test(i,j,k,l) = 0.5d0 * (tc_grad_square_ao_test(i,j,k,l) + tc_grad_square_ao_test(k,l,i,j)) @@ -95,14 +87,14 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu ! ! tc_grad_square_ao_test(k,l,i,j) = tc_grad_square_ao_test(i,j,k,l) ! ! enddo ! !endif - + ! enddo ! enddo !enddo !tc_grad_square_ao_test = 2.d0 * tc_grad_square_ao_test ! !$OMP PARALLEL & ! !$OMP DEFAULT (NONE) & - ! !$OMP PRIVATE (i, j, k, l) & + ! !$OMP PRIVATE (i, j, k, l) & ! !$OMP SHARED (tc_grad_square_ao_test, ao_num) ! !$OMP DO SCHEDULE (static) ! integer :: ii @@ -121,10 +113,10 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu ! print *, ' ii =', ii ! !$OMP END DO ! !$OMP END PARALLEL - + ! !$OMP PARALLEL & ! !$OMP DEFAULT (NONE) & - ! !$OMP PRIVATE (i, j, k, l) & + ! !$OMP PRIVATE (i, j, k, l) & ! !$OMP SHARED (tc_grad_square_ao_test, ao_num) ! !$OMP DO SCHEDULE (static) ! do j = 1, ao_num @@ -144,24 +136,18 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu endif - if(write_tc_integ) then - open(unit=11, form="unformatted", file='tc_grad_square_ao_test', action="write") - do i = 1, ao_num - do j = 1, ao_num - do k = 1, ao_num - do l = 1, ao_num - write(11) tc_grad_square_ao_test(l,k,j,i) - enddo - enddo - enddo - enddo + if(write_tc_integ.and.mpi_master) then + open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao_test', action="write") + call ezfio_set_work_empty(.False.) + write(11) tc_grad_square_ao_test close(11) + call ezfio_set_tc_keywords_io_tc_integ('Read') endif call wall_time(time1) print*, ' Wall time for tc_grad_square_ao_test = ', time1 - time0 -END_PROVIDER +END_PROVIDER ! --- @@ -189,7 +175,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test_ref, (ao_num, ao_num, a b_mat = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i, k, ipoint) & + !$OMP PRIVATE (i, k, ipoint) & !$OMP SHARED (aos_in_r_array_transp, b_mat, ao_num, n_points_final_grid, final_weight_at_r_vector) !$OMP DO SCHEDULE (static) do i = 1, ao_num @@ -205,7 +191,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test_ref, (ao_num, ao_num, a tmp = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (j, l, ipoint) & + !$OMP PRIVATE (j, l, ipoint) & !$OMP SHARED (tmp, ao_num, n_points_final_grid, u12sq_j1bsq_test, u12_grad1_u12_j1b_grad1_j1b_test, grad12_j12_test) !$OMP DO SCHEDULE (static) do ipoint = 1, n_points_final_grid @@ -226,7 +212,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test_ref, (ao_num, ao_num, a !$OMP PARALLEL & !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i, j, k, l) & + !$OMP PRIVATE (i, j, k, l) & !$OMP SHARED (ac_mat, tc_grad_square_ao_test_ref, ao_num) !$OMP DO SCHEDULE (static) do j = 1, ao_num @@ -246,7 +232,7 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test_ref, (ao_num, ao_num, a call wall_time(time1) print*, ' Wall time for tc_grad_square_ao_test_ref = ', time1 - time0 -END_PROVIDER +END_PROVIDER ! --- @@ -276,12 +262,12 @@ BEGIN_PROVIDER [ double precision, u12sq_j1bsq_test, (ao_num, ao_num, n_points_f call wall_time(time1) print*, ' Wall time for u12sq_j1bsq_test = ', time1 - time0 -END_PROVIDER +END_PROVIDER ! --- BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b_test, (ao_num, ao_num, n_points_final_grid) ] - + implicit none integer :: ipoint, i, j, m, igauss double precision :: x, y, z @@ -328,12 +314,12 @@ BEGIN_PROVIDER [ double precision, u12_grad1_u12_j1b_grad1_j1b_test, (ao_num, ao call wall_time(time1) print*, ' Wall time for u12_grad1_u12_j1b_grad1_j1b_test = ', time1 - time0 -END_PROVIDER +END_PROVIDER ! --- BEGIN_PROVIDER [ double precision, grad12_j12_test, (ao_num, ao_num, n_points_final_grid) ] - + implicit none integer :: ipoint, i, j, m, igauss double precision :: r(3), delta, coef @@ -381,7 +367,7 @@ BEGIN_PROVIDER [ double precision, grad12_j12_test, (ao_num, ao_num, n_points_fi call wall_time(time1) print*, ' Wall time for grad12_j12_test = ', time1 - time0 -END_PROVIDER +END_PROVIDER ! --- diff --git a/src/non_h_ints_mu/new_grad_tc.irp.f b/src/non_h_ints_mu/new_grad_tc.irp.f index a15f690a..754e1240 100644 --- a/src/non_h_ints_mu/new_grad_tc.irp.f +++ b/src/non_h_ints_mu/new_grad_tc.irp.f @@ -36,16 +36,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_ if(read_tc_integ) then - open(unit=11, form="unformatted", file='int2_grad1_u12_ao', action="read") - do m = 1, 3 - do ipoint = 1, n_points_final_grid - do j = 1, ao_num - do i = 1, ao_num - read(11) int2_grad1_u12_ao(i,j,ipoint,m) - enddo - enddo - enddo - enddo + open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="read") + read(11) int2_grad1_u12_ao close(11) else @@ -89,18 +81,12 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_ endif - if(write_tc_integ) then - open(unit=11, form="unformatted", file='int2_grad1_u12_ao', action="write") - do m = 1, 3 - do ipoint = 1, n_points_final_grid - do j = 1, ao_num - do i = 1, ao_num - write(11) int2_grad1_u12_ao(i,j,ipoint,m) - enddo - enddo - enddo - enddo + if(write_tc_integ.and.mpi_master) then + open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write") + call ezfio_set_work_empty(.False.) + write(11) int2_grad1_u12_ao close(11) + call ezfio_set_tc_keywords_io_tc_integ('Read') endif call wall_time(time1) diff --git a/src/non_h_ints_mu/new_grad_tc_manu.irp.f b/src/non_h_ints_mu/new_grad_tc_manu.irp.f index 47b05e52..901e3048 100644 --- a/src/non_h_ints_mu/new_grad_tc_manu.irp.f +++ b/src/non_h_ints_mu/new_grad_tc_manu.irp.f @@ -3,7 +3,7 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po BEGIN_DOC ! - ! int2_grad1_u12_ao_test(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2) + ! int2_grad1_u12_ao_test(i,j,ipoint,:) = \int dr2 [-1 * \grad_r1 J(r1,r2)] \phi_i(r2) \phi_j(r2) ! ! where r1 = r(ipoint) ! @@ -15,9 +15,9 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po ! if J(r1,r2) = u12 x v1 x v2 ! ! int2_grad1_u12_ao_test(i,j,ipoint,:) = v1 x [ 0.5 x \int dr2 [(r1 - r2) (erf(mu * r12)-1)r_12] v2 \phi_i(r2) \phi_j(r2) ] - ! - \grad_1 v1 x [ \int dr2 u12 v2 \phi_i(r2) \phi_j(r2) ] - ! = 0.5 v_1b(ipoint) * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint) * r(:) - ! - 0.5 v_1b(ipoint) * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,:) + ! - \grad_1 v1 x [ \int dr2 u12 v2 \phi_i(r2) \phi_j(r2) ] + ! = 0.5 v_1b(ipoint) * v_ij_erf_rk_cst_mu_j1b(i,j,ipoint) * r(:) + ! - 0.5 v_1b(ipoint) * x_v_ij_erf_rk_cst_mu_j1b(i,j,ipoint,:) ! - v_1b_grad[:,ipoint] * v_ij_u_cst_mu_j1b(i,j,ipoint) ! ! @@ -35,25 +35,18 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po if(read_tc_integ) then - open(unit=11, form="unformatted", file='int2_grad1_u12_ao_test', action="read") - do m = 1, 3 - do ipoint = 1, n_points_final_grid - do j = 1, ao_num - do i = 1, ao_num - read(11) int2_grad1_u12_ao_test(i,j,ipoint,m) - enddo - enddo - enddo - enddo + open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao_test', action="read") + read(11) int2_grad1_u12_ao_test close(11) + else - + if(j1b_type .eq. 3) then do ipoint = 1, n_points_final_grid x = final_grid_points(1,ipoint) y = final_grid_points(2,ipoint) - z = final_grid_points(3,ipoint) + z = final_grid_points(3,ipoint) tmp0 = 0.5d0 * v_1b(ipoint) tmp_x = v_1b_grad(1,ipoint) tmp_y = v_1b_grad(2,ipoint) @@ -87,24 +80,18 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po endif - if(write_tc_integ) then - open(unit=11, form="unformatted", file='int2_grad1_u12_ao_test', action="write") - do m = 1, 3 - do ipoint = 1, n_points_final_grid - do j = 1, ao_num - do i = 1, ao_num - write(11) int2_grad1_u12_ao_test(i,j,ipoint,m) - enddo - enddo - enddo - enddo + if(write_tc_integ.and.mpi_master) then + open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao_test', action="write") + call ezfio_set_work_empty(.False.) + write(11) int2_grad1_u12_ao_test close(11) + call ezfio_set_tc_keywords_io_tc_integ('Read') endif call wall_time(time1) print*, ' Wall time for int2_grad1_u12_ao_test = ', time1 - time0 -END_PROVIDER +END_PROVIDER ! --- @@ -114,9 +101,9 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_ ! ! tc_grad_and_lapl_ao_test(k,i,l,j) = < k l | -1/2 \Delta_1 u(r1,r2) - \grad_1 u(r1,r2) | ij > ! - ! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2) + ! = 1/2 \int dr1 (phi_k(r1) \grad_r1 phi_i(r1) - phi_i(r1) \grad_r1 phi_k(r1)) . \int dr2 \grad_r1 u(r1,r2) \phi_l(r2) \phi_j(r2) ! - ! This is obtained by integration by parts. + ! This is obtained by integration by parts. ! END_DOC @@ -131,40 +118,32 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_ call wall_time(time0) if(read_tc_integ) then - - open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao_test', action="read") - do i = 1, ao_num - do j = 1, ao_num - do k = 1, ao_num - do l = 1, ao_num - read(11) tc_grad_and_lapl_ao_test(l,k,j,i) - enddo - enddo - enddo - enddo + + open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao_test', action="read") + read(11) tc_grad_and_lapl_ao_test close(11) else - provide int2_grad1_u12_ao_test - + provide int2_grad1_u12_ao_test + allocate(b_mat(n_points_final_grid,ao_num,ao_num,3), ac_mat(ao_num,ao_num,ao_num,ao_num)) - + b_mat = 0.d0 !$OMP PARALLEL & !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) & - !$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, & + !$OMP PRIVATE (i, k, ipoint, weight1, ao_i_r, ao_k_r) & + !$OMP SHARED (aos_in_r_array_transp, aos_grad_in_r_array_transp_bis, b_mat, & !$OMP ao_num, n_points_final_grid, final_weight_at_r_vector) !$OMP DO SCHEDULE (static) do i = 1, ao_num do k = 1, ao_num do ipoint = 1, n_points_final_grid - + weight1 = 0.5d0 * final_weight_at_r_vector(ipoint) ao_i_r = aos_in_r_array_transp(ipoint,i) ao_k_r = aos_in_r_array_transp(ipoint,k) - + b_mat(ipoint,k,i,1) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,1) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,1)) b_mat(ipoint,k,i,2) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,2) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,2)) b_mat(ipoint,k,i,3) = weight1 * (ao_k_r * aos_grad_in_r_array_transp_bis(ipoint,i,3) - ao_i_r * aos_grad_in_r_array_transp_bis(ipoint,k,3)) @@ -173,19 +152,19 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_ enddo !$OMP END DO !$OMP END PARALLEL - + ac_mat = 0.d0 do m = 1, 3 call dgemm( "N", "N", ao_num*ao_num, ao_num*ao_num, n_points_final_grid, 1.d0 & , int2_grad1_u12_ao_test(1,1,1,m), ao_num*ao_num, b_mat(1,1,1,m), n_points_final_grid & , 1.d0, ac_mat, ao_num*ao_num) - + enddo deallocate(b_mat) - + !$OMP PARALLEL & !$OMP DEFAULT (NONE) & - !$OMP PRIVATE (i, j, k, l) & + !$OMP PRIVATE (i, j, k, l) & !$OMP SHARED (ac_mat, tc_grad_and_lapl_ao_test, ao_num) !$OMP DO SCHEDULE (static) do j = 1, ao_num @@ -199,29 +178,23 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_ enddo !$OMP END DO !$OMP END PARALLEL - + deallocate(ac_mat) endif - if(write_tc_integ) then - open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao_test', action="write") - do i = 1, ao_num - do j = 1, ao_num - do k = 1, ao_num - do l = 1, ao_num - write(11) tc_grad_and_lapl_ao_test(l,k,j,i) - enddo - enddo - enddo - enddo + if(write_tc_integ.and.mpi_master) then + open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao_test', action="write") + call ezfio_set_work_empty(.False.) + write(11) tc_grad_and_lapl_ao_test close(11) + call ezfio_set_tc_keywords_io_tc_integ('Read') endif call wall_time(time1) print*, ' Wall time for tc_grad_and_lapl_ao_test = ', time1 - time0 -END_PROVIDER +END_PROVIDER ! --- diff --git a/src/tc_keywords/EZFIO.cfg b/src/tc_keywords/EZFIO.cfg index e65a1400..85c8dac3 100644 --- a/src/tc_keywords/EZFIO.cfg +++ b/src/tc_keywords/EZFIO.cfg @@ -6,7 +6,7 @@ default: False [comp_left_eigv] type: logical -doc: If |true|, computes also the left-eigenvector +doc: If |true|, computes also the left-eigenvector interface: ezfio,provider,ocaml default: False @@ -14,7 +14,7 @@ default: False type: logical doc: If |true|, three-body terms are included interface: ezfio,provider,ocaml -default: True +default: True [pure_three_body_h_tc] type: logical @@ -30,13 +30,13 @@ default: False [core_tc_op] type: logical -doc: If |true|, takes the usual Hamiltonian for core orbitals (assumed to be doubly occupied) +doc: If |true|, takes the usual Hamiltonian for core orbitals (assumed to be doubly occupied) interface: ezfio,provider,ocaml default: False [full_tc_h_solver] type: logical -doc: If |true|, you diagonalize the full TC H matrix +doc: If |true|, you diagonalize the full TC H matrix interface: ezfio,provider,ocaml default: False @@ -66,11 +66,11 @@ default: 0.000005 [thresh_psi_r_norm] type: logical -doc: If |true|, you prune the WF to compute the PT1 coef based on the norm. If False, the pruning is done through the amplitude on the right-coefficient. +doc: If |true|, you prune the WF to compute the PT1 coef based on the norm. If False, the pruning is done through the amplitude on the right-coefficient. interface: ezfio,provider,ocaml default: False -[state_following_tc] +[state_following_tc] type: logical doc: If |true|, the states are re-ordered to match the input states default: False @@ -84,7 +84,7 @@ default: True [symetric_fock_tc] type: logical -doc: If |true|, using F+F^t as Fock TC +doc: If |true|, using F+F^t as Fock TC interface: ezfio,provider,ocaml default: False @@ -132,7 +132,7 @@ default: 1.e-6 [maxovl_tc] type: logical -doc: If |true|, maximize the overlap between orthogonalized left- and right eigenvectors +doc: If |true|, maximize the overlap between orthogonalized left- and right eigenvectors interface: ezfio,provider,ocaml default: False @@ -158,7 +158,7 @@ default: 0. type: character*(32) doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS] interface: ezfio,provider,ocaml -default: Simple +default: DIIS [im_thresh_tcscf] type: Threshold @@ -186,21 +186,15 @@ default: 1.e-6 [var_tc] type: logical -doc: If |true|, use VAR-TC +doc: If |true|, use VAR-TC interface: ezfio,provider,ocaml default: False -[read_tc_integ] -type: logical -doc: If |true|, read integrals: int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao +[io_tc_integ] +type: Disk_access +doc: Read/Write integrals int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao from/to disk [ Write | Read | None ] interface: ezfio,provider,ocaml -default: False - -[write_tc_integ] -type: logical -doc: If |true|, write integrals: int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao -interface: ezfio,provider,ocaml -default: False +default: None [debug_tc_pt2] type: integer diff --git a/src/tools/save_natorb.irp.f b/src/tools/save_natorb.irp.f index f6331d13..b4e9f5dc 100644 --- a/src/tools/save_natorb.irp.f +++ b/src/tools/save_natorb.irp.f @@ -12,6 +12,7 @@ program save_natorb ! matrices of each state with the corresponding ! :option:`determinants state_average_weight` END_DOC + PROVIDE nucl_coord read_wf = .True. touch read_wf call save_natural_mos