From b1673f66a844cfe6dc5f5b558368d596f037fc56 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 21 Apr 2020 01:02:48 +0200 Subject: [PATCH 01/37] istep in davidson_parallel --- src/davidson/davidson_parallel.irp.f | 5 +++++ src/zmq/utils.irp.f | 2 +- 2 files changed, 6 insertions(+), 1 deletion(-) diff --git a/src/davidson/davidson_parallel.irp.f b/src/davidson/davidson_parallel.irp.f index c0d94b35..aed81063 100644 --- a/src/davidson/davidson_parallel.irp.f +++ b/src/davidson/davidson_parallel.irp.f @@ -438,6 +438,11 @@ subroutine H_S2_u_0_nstates_zmq(v_0,s_0,u_0,N_st,sze) ipos=1 do imin=1,N_det,tasksize imax = min(N_det,imin-1+tasksize) + if (imin==1) then + istep = 2 + else + istep = 1 + endif do ishift=0,istep-1 write(task(ipos:ipos+50),'(4(I11,1X),1X,1A)') imin, imax, ishift, istep, '|' ipos = ipos+50 diff --git a/src/zmq/utils.irp.f b/src/zmq/utils.irp.f index fc6f2ba6..67b386e5 100644 --- a/src/zmq/utils.irp.f +++ b/src/zmq/utils.irp.f @@ -585,7 +585,7 @@ subroutine end_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,name_in) stop 'Wrong end of job' endif - do i=3600,1,-1 + do i=360,1,-1 rc = f77_zmq_send(zmq_to_qp_run_socket, 'end_job '//trim(zmq_state),8+len(trim(zmq_state)),0) rc = f77_zmq_recv(zmq_to_qp_run_socket, message, 512, 0) if (trim(message(1:13)) == 'error waiting') then From 92ad3766ebef835e2e1f9888215699b3d4007bcf Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Mon, 27 Apr 2020 11:31:24 +0200 Subject: [PATCH 02/37] added two_body_dens_rout.irp.f --- src/cas_based_on_top/two_body_dens_rout.irp.f | 189 ++++++++++++++++++ src/two_body_rdm/act_2_rdm.irp.f | 2 + 2 files changed, 191 insertions(+) create mode 100644 src/cas_based_on_top/two_body_dens_rout.irp.f diff --git a/src/cas_based_on_top/two_body_dens_rout.irp.f b/src/cas_based_on_top/two_body_dens_rout.irp.f new file mode 100644 index 00000000..be17fcaf --- /dev/null +++ b/src/cas_based_on_top/two_body_dens_rout.irp.f @@ -0,0 +1,189 @@ + +subroutine give_n2_ii_val_ab(r1,r2,two_bod_dens) + implicit none + BEGIN_DOC +! contribution from purely inactive orbitals to n2_{\Psi^B}(r_1,r_2) for a CAS wave function + END_DOC + double precision, intent(in) :: r1(3),r2(3) + double precision, intent(out):: two_bod_dens + integer :: i,j,m,n,i_m,i_n + integer :: i_i,i_j + double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:) + double precision, allocatable :: mos_array_basis_r1(:),mos_array_basis_r2(:) + double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:) + ! You get all orbitals in r_1 and r_2 + allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) ) + call give_all_mos_at_r(r1,mos_array_r1) + call give_all_mos_at_r(r2,mos_array_r2) + ! You extract the inactive orbitals + allocate(mos_array_inact_r1(n_inact_orb) , mos_array_inact_r2(n_inact_orb) ) + do i_m = 1, n_inact_orb + mos_array_inact_r1(i_m) = mos_array_r1(list_inact(i_m)) + enddo + do i_m = 1, n_inact_orb + mos_array_inact_r2(i_m) = mos_array_r2(list_inact(i_m)) + enddo + + ! You extract the orbitals belonging to the space \mathcal{B} + allocate(mos_array_basis_r1(n_basis_orb) , mos_array_basis_r2(n_basis_orb) ) + do i_m = 1, n_basis_orb + mos_array_basis_r1(i_m) = mos_array_r1(list_basis(i_m)) + mos_array_basis_r2(i_m) = mos_array_r2(list_basis(i_m)) + enddo + + two_bod_dens = 0.d0 + ! You browse all OCCUPIED ALPHA electrons in the \mathcal{A} space + do m = 1, n_inact_orb ! electron 1 + ! You browse all OCCUPIED BETA electrons in the \mathcal{A} space + do n = 1, n_inact_orb ! electron 2 + ! two_bod_dens(r_1,r_2) = n_alpha(r_1) * n_beta(r_2) + two_bod_dens += mos_array_inact_r1(m) * mos_array_inact_r1(m) * mos_array_inact_r2(n) * mos_array_inact_r2(n) + enddo + enddo +end + + +subroutine give_n2_ia_val_ab(r1,r2,two_bod_dens,istate) + BEGIN_DOC +! contribution from inactive and active orbitals to n2_{\Psi^B}(r_1,r_2) for the "istate" state of a CAS wave function + END_DOC + implicit none + integer, intent(in) :: istate + double precision, intent(in) :: r1(3),r2(3) + double precision, intent(out):: two_bod_dens + integer :: i,orb_i,a,orb_a,n,m,b + double precision :: rho + double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:) + double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:) + double precision, allocatable :: mos_array_basis_r1(:),mos_array_basis_r2(:) + double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:) + + two_bod_dens = 0.d0 + ! You get all orbitals in r_1 and r_2 + allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) ) + call give_all_mos_at_r(r1,mos_array_r1) + call give_all_mos_at_r(r2,mos_array_r2) + + ! You extract the inactive orbitals + allocate( mos_array_inact_r1(n_inact_orb) , mos_array_inact_r2(n_inact_orb) ) + do i = 1, n_inact_orb + mos_array_inact_r1(i) = mos_array_r1(list_inact(i)) + enddo + do i= 1, n_inact_orb + mos_array_inact_r2(i) = mos_array_r2(list_inact(i)) + enddo + + ! You extract the active orbitals + allocate( mos_array_act_r1(n_basis_orb) , mos_array_act_r2(n_basis_orb) ) + do i= 1, n_act_orb + mos_array_act_r1(i) = mos_array_r1(list_act(i)) + enddo + do i= 1, n_act_orb + mos_array_act_r2(i) = mos_array_r2(list_act(i)) + enddo + + ! You extract the orbitals belonging to the space \mathcal{B} + allocate( mos_array_basis_r1(n_basis_orb) , mos_array_basis_r2(n_basis_orb) ) + do i= 1, n_basis_orb + mos_array_basis_r1(i) = mos_array_r1(list_basis(i)) + enddo + do i= 1, n_basis_orb + mos_array_basis_r2(i) = mos_array_r2(list_basis(i)) + enddo + + ! Contracted density : intermediate quantity + ! rho_tilde(i,a) = \sum_b rho(b,a) * phi_i(1) * phi_j(2) + allocate(rho_tilde(n_inact_orb,n_act_orb)) + two_bod_dens = 0.d0 + do a = 1, n_act_orb + do i = 1, n_inact_orb + rho_tilde(i,a) = 0.d0 + do b = 1, n_act_orb + rho = one_e_act_dm_beta_mo_for_dft(b,a,istate) + one_e_act_dm_alpha_mo_for_dft(b,a,istate) + two_bod_dens += mos_array_inact_r1(i) * mos_array_inact_r1(i) * mos_array_act_r2(a) * mos_array_act_r2(b) * rho + rho_tilde(i,a) += rho * mos_array_inact_r1(i) * mos_array_act_r2(b) + enddo + enddo + enddo +end + + +subroutine give_n2_aa_val_ab(r1,r2,two_bod_dens,istate) + BEGIN_DOC +! contribution from purely active orbitals to n2_{\Psi^B}(r_1,r_2) for the "istate" state of a CAS wave function + END_DOC + implicit none + integer, intent(in) :: istate + double precision, intent(in) :: r1(3),r2(3) + double precision, intent(out):: two_bod_dens + integer :: i,orb_i,a,orb_a,n,m,b,c,d + double precision :: rho + double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:) + double precision, allocatable :: mos_array_basis_r1(:),mos_array_basis_r2(:) + double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:) + + two_bod_dens = 0.d0 + ! You get all orbitals in r_1 and r_2 + allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) ) + call give_all_mos_at_r(r1,mos_array_r1) + call give_all_mos_at_r(r2,mos_array_r2) + + ! You extract the active orbitals + allocate( mos_array_act_r1(n_basis_orb) , mos_array_act_r2(n_basis_orb) ) + do i= 1, n_act_orb + mos_array_act_r1(i) = mos_array_r1(list_act(i)) + enddo + do i= 1, n_act_orb + mos_array_act_r2(i) = mos_array_r2(list_act(i)) + enddo + + ! You extract the orbitals belonging to the space \mathcal{B} + allocate( mos_array_basis_r1(n_basis_orb) , mos_array_basis_r2(n_basis_orb) ) + do i= 1, n_basis_orb + mos_array_basis_r1(i) = mos_array_r1(list_basis(i)) + enddo + do i= 1, n_basis_orb + mos_array_basis_r2(i) = mos_array_r2(list_basis(i)) + enddo + + ! Contracted density : intermediate quantity + ! rho_tilde(i,a) = \sum_b rho(b,a) * phi_i(1) * phi_j(2) + allocate(rho_tilde(n_act_orb,n_act_orb)) + two_bod_dens = 0.d0 + rho_tilde = 0.d0 + do a = 1, n_act_orb ! 1 + do b = 1, n_act_orb ! 2 + do c = 1, n_act_orb ! 1 + do d = 1, n_act_orb ! 2 + rho = mos_array_act_r1(c) * mos_array_act_r2(d) * act_2_rdm_ab_mo(d,c,b,a,istate) + rho_tilde(b,a) += rho + two_bod_dens += rho * mos_array_act_r1(a) * mos_array_act_r2(b) + enddo + enddo + enddo + enddo + +end + +subroutine give_n2_cas(r1,r2,istate,n2_psi) + implicit none + BEGIN_DOC +! returns mu(r), f_psi, n2_psi for a general cas wave function + END_DOC + integer, intent(in) :: istate + double precision, intent(in) :: r1(3),r2(3) + double precision, intent(out) :: n2_psi + double precision :: two_bod_dens_ii + double precision :: two_bod_dens_ia + double precision :: two_bod_dens_aa + ! inactive-inactive part of n2_psi(r1,r2) + call give_n2_ii_val_ab(r,r,two_bod_dens_ii) + ! inactive-active part of n2_psi(r1,r2) + call give_n2_ia_val_ab(r,r,two_bod_dens_ia,istate) + ! active-active part of n2_psi(r1,r2) + call give_n2_aa_val_ab(r,r,two_bod_dens_aa,istate) + + n2_psi = n2_ii_val_ab + n2_ia_val_ab + n2_aa_val_ab + n2_psi = two_bod_dens_ii + two_bod_dens_ia + two_bod_dens_aa + +end diff --git a/src/two_body_rdm/act_2_rdm.irp.f b/src/two_body_rdm/act_2_rdm.irp.f index 2473d3c8..e3265572 100644 --- a/src/two_body_rdm/act_2_rdm.irp.f +++ b/src/two_body_rdm/act_2_rdm.irp.f @@ -2,6 +2,8 @@ BEGIN_PROVIDER [double precision, act_2_rdm_ab_mo, (n_act_orb,n_act_orb,n_act_orb,n_act_orb,N_states)] implicit none BEGIN_DOC +! 12 12 +! 1 2 1 2 == ! act_2_rdm_ab_mo(i,j,k,l,istate) = STATE SPECIFIC physicist notation for 2RDM of alpha/beta electrons ! ! From 2047abcdb0dbf36ce7876cfae227df235511f6f3 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Wed, 29 Apr 2020 14:48:28 +0200 Subject: [PATCH 03/37] modifs --- src/cas_based_on_top/two_body_dens_rout.irp.f | 15 +++------------ 1 file changed, 3 insertions(+), 12 deletions(-) diff --git a/src/cas_based_on_top/two_body_dens_rout.irp.f b/src/cas_based_on_top/two_body_dens_rout.irp.f index be17fcaf..19d7632f 100644 --- a/src/cas_based_on_top/two_body_dens_rout.irp.f +++ b/src/cas_based_on_top/two_body_dens_rout.irp.f @@ -92,16 +92,12 @@ subroutine give_n2_ia_val_ab(r1,r2,two_bod_dens,istate) enddo ! Contracted density : intermediate quantity - ! rho_tilde(i,a) = \sum_b rho(b,a) * phi_i(1) * phi_j(2) - allocate(rho_tilde(n_inact_orb,n_act_orb)) two_bod_dens = 0.d0 do a = 1, n_act_orb do i = 1, n_inact_orb - rho_tilde(i,a) = 0.d0 do b = 1, n_act_orb rho = one_e_act_dm_beta_mo_for_dft(b,a,istate) + one_e_act_dm_alpha_mo_for_dft(b,a,istate) two_bod_dens += mos_array_inact_r1(i) * mos_array_inact_r1(i) * mos_array_act_r2(a) * mos_array_act_r2(b) * rho - rho_tilde(i,a) += rho * mos_array_inact_r1(i) * mos_array_act_r2(b) enddo enddo enddo @@ -147,16 +143,12 @@ subroutine give_n2_aa_val_ab(r1,r2,two_bod_dens,istate) enddo ! Contracted density : intermediate quantity - ! rho_tilde(i,a) = \sum_b rho(b,a) * phi_i(1) * phi_j(2) - allocate(rho_tilde(n_act_orb,n_act_orb)) two_bod_dens = 0.d0 - rho_tilde = 0.d0 do a = 1, n_act_orb ! 1 do b = 1, n_act_orb ! 2 do c = 1, n_act_orb ! 1 do d = 1, n_act_orb ! 2 rho = mos_array_act_r1(c) * mos_array_act_r2(d) * act_2_rdm_ab_mo(d,c,b,a,istate) - rho_tilde(b,a) += rho two_bod_dens += rho * mos_array_act_r1(a) * mos_array_act_r2(b) enddo enddo @@ -177,13 +169,12 @@ subroutine give_n2_cas(r1,r2,istate,n2_psi) double precision :: two_bod_dens_ia double precision :: two_bod_dens_aa ! inactive-inactive part of n2_psi(r1,r2) - call give_n2_ii_val_ab(r,r,two_bod_dens_ii) + call give_n2_ii_val_ab(r1,r2,two_bod_dens_ii) ! inactive-active part of n2_psi(r1,r2) - call give_n2_ia_val_ab(r,r,two_bod_dens_ia,istate) + call give_n2_ia_val_ab(r1,r2,two_bod_dens_ia,istate) ! active-active part of n2_psi(r1,r2) - call give_n2_aa_val_ab(r,r,two_bod_dens_aa,istate) + call give_n2_aa_val_ab(r1,r2,two_bod_dens_aa,istate) - n2_psi = n2_ii_val_ab + n2_ia_val_ab + n2_aa_val_ab n2_psi = two_bod_dens_ii + two_bod_dens_ia + two_bod_dens_aa end From 9737de21b782309ae497dab0a7ffac854ae05819 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Wed, 29 Apr 2020 15:11:48 +0200 Subject: [PATCH 04/37] removed spurious dependency --- src/cas_based_on_top/two_body_dens_rout.irp.f | 32 ++----------------- 1 file changed, 2 insertions(+), 30 deletions(-) diff --git a/src/cas_based_on_top/two_body_dens_rout.irp.f b/src/cas_based_on_top/two_body_dens_rout.irp.f index 19d7632f..4a57a868 100644 --- a/src/cas_based_on_top/two_body_dens_rout.irp.f +++ b/src/cas_based_on_top/two_body_dens_rout.irp.f @@ -9,7 +9,6 @@ subroutine give_n2_ii_val_ab(r1,r2,two_bod_dens) integer :: i,j,m,n,i_m,i_n integer :: i_i,i_j double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:) - double precision, allocatable :: mos_array_basis_r1(:),mos_array_basis_r2(:) double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:) ! You get all orbitals in r_1 and r_2 allocate(mos_array_r1(mo_num) , mos_array_r2(mo_num) ) @@ -24,13 +23,6 @@ subroutine give_n2_ii_val_ab(r1,r2,two_bod_dens) mos_array_inact_r2(i_m) = mos_array_r2(list_inact(i_m)) enddo - ! You extract the orbitals belonging to the space \mathcal{B} - allocate(mos_array_basis_r1(n_basis_orb) , mos_array_basis_r2(n_basis_orb) ) - do i_m = 1, n_basis_orb - mos_array_basis_r1(i_m) = mos_array_r1(list_basis(i_m)) - mos_array_basis_r2(i_m) = mos_array_r2(list_basis(i_m)) - enddo - two_bod_dens = 0.d0 ! You browse all OCCUPIED ALPHA electrons in the \mathcal{A} space do m = 1, n_inact_orb ! electron 1 @@ -55,7 +47,6 @@ subroutine give_n2_ia_val_ab(r1,r2,two_bod_dens,istate) double precision :: rho double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:) double precision, allocatable :: mos_array_inact_r1(:),mos_array_inact_r2(:) - double precision, allocatable :: mos_array_basis_r1(:),mos_array_basis_r2(:) double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:) two_bod_dens = 0.d0 @@ -74,7 +65,7 @@ subroutine give_n2_ia_val_ab(r1,r2,two_bod_dens,istate) enddo ! You extract the active orbitals - allocate( mos_array_act_r1(n_basis_orb) , mos_array_act_r2(n_basis_orb) ) + allocate( mos_array_act_r1(n_act_orb) , mos_array_act_r2(n_act_orb) ) do i= 1, n_act_orb mos_array_act_r1(i) = mos_array_r1(list_act(i)) enddo @@ -82,15 +73,6 @@ subroutine give_n2_ia_val_ab(r1,r2,two_bod_dens,istate) mos_array_act_r2(i) = mos_array_r2(list_act(i)) enddo - ! You extract the orbitals belonging to the space \mathcal{B} - allocate( mos_array_basis_r1(n_basis_orb) , mos_array_basis_r2(n_basis_orb) ) - do i= 1, n_basis_orb - mos_array_basis_r1(i) = mos_array_r1(list_basis(i)) - enddo - do i= 1, n_basis_orb - mos_array_basis_r2(i) = mos_array_r2(list_basis(i)) - enddo - ! Contracted density : intermediate quantity two_bod_dens = 0.d0 do a = 1, n_act_orb @@ -115,7 +97,6 @@ subroutine give_n2_aa_val_ab(r1,r2,two_bod_dens,istate) integer :: i,orb_i,a,orb_a,n,m,b,c,d double precision :: rho double precision, allocatable :: mos_array_r1(:) , mos_array_r2(:) - double precision, allocatable :: mos_array_basis_r1(:),mos_array_basis_r2(:) double precision, allocatable :: mos_array_act_r1(:),mos_array_act_r2(:) two_bod_dens = 0.d0 @@ -125,7 +106,7 @@ subroutine give_n2_aa_val_ab(r1,r2,two_bod_dens,istate) call give_all_mos_at_r(r2,mos_array_r2) ! You extract the active orbitals - allocate( mos_array_act_r1(n_basis_orb) , mos_array_act_r2(n_basis_orb) ) + allocate( mos_array_act_r1(n_act_orb) , mos_array_act_r2(n_act_orb) ) do i= 1, n_act_orb mos_array_act_r1(i) = mos_array_r1(list_act(i)) enddo @@ -133,15 +114,6 @@ subroutine give_n2_aa_val_ab(r1,r2,two_bod_dens,istate) mos_array_act_r2(i) = mos_array_r2(list_act(i)) enddo - ! You extract the orbitals belonging to the space \mathcal{B} - allocate( mos_array_basis_r1(n_basis_orb) , mos_array_basis_r2(n_basis_orb) ) - do i= 1, n_basis_orb - mos_array_basis_r1(i) = mos_array_r1(list_basis(i)) - enddo - do i= 1, n_basis_orb - mos_array_basis_r2(i) = mos_array_r2(list_basis(i)) - enddo - ! Contracted density : intermediate quantity two_bod_dens = 0.d0 do a = 1, n_act_orb ! 1 From b0823fe00341810439df9d1af3b18668d519ac5b Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Thu, 30 Apr 2020 19:14:50 +0200 Subject: [PATCH 05/37] added shank --- src/utils/shank.irp.f | 39 +++++++++++++++++++++++++++++++++++++++ 1 file changed, 39 insertions(+) create mode 100644 src/utils/shank.irp.f diff --git a/src/utils/shank.irp.f b/src/utils/shank.irp.f new file mode 100644 index 00000000..4ec10bbe --- /dev/null +++ b/src/utils/shank.irp.f @@ -0,0 +1,39 @@ +double precision function shank3_f(array,n,nmax) + implicit none + integer, intent(in) :: n,nmax + double precision, intent(in) :: array(0:nmax) ! array of the partial sums + integer :: ntmp + double precision :: shank1(0:nmax),shank2(0:nmax),shank3(0:nmax) + ntmp = n + call shank(array,ntmp,nmax,shank1) + ntmp = ntmp - 2 + call shank(shank1,ntmp,nmax,shank2) + ntmp = ntmp - 2 + call shank(shank2,ntmp,nmax,shank3) + ntmp = ntmp - 2 + shank3_f = shank3(ntmp) +end + + +subroutine shank(array,n,nmax,shank1) + implicit none + integer, intent(in) :: n,nmax + double precision, intent(in) :: array(0:nmax) + double precision, intent(out) :: shank1(0:nmax) + integer :: i,j + double precision :: shank_function + do i = 1, n-1 + shank1(i-1) = shank_function(array,i,nmax) + enddo +end + +double precision function shank_function(array,i,n) + implicit none + integer, intent(in) :: i,n + double precision, intent(in) :: array(0:n) + double precision :: b_n, b_n1 + b_n = array(i) - array(i-1) + b_n1 = array(i+1) - array(i) + shank_function = array(i+1) - b_n1*b_n1/(b_n1-b_n) +end + From 61df4e01dfebc7614284351a338ac70310c92a22 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Thu, 30 Apr 2020 19:35:21 +0200 Subject: [PATCH 06/37] added shank --- src/utils/shank.irp.f | 8 +++++++- 1 file changed, 7 insertions(+), 1 deletion(-) diff --git a/src/utils/shank.irp.f b/src/utils/shank.irp.f index 4ec10bbe..238538f3 100644 --- a/src/utils/shank.irp.f +++ b/src/utils/shank.irp.f @@ -34,6 +34,12 @@ double precision function shank_function(array,i,n) double precision :: b_n, b_n1 b_n = array(i) - array(i-1) b_n1 = array(i+1) - array(i) - shank_function = array(i+1) - b_n1*b_n1/(b_n1-b_n) + if(dabs(b_n1-b_n).lt.1.d-12)then + shank_function = array(i+1) + else + shank_function = array(i+1) - b_n1*b_n1/(b_n1-b_n) + endif + end + From 7aa00c1fc3c53ff6b679823a379b424bbced26d7 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 7 May 2020 00:40:26 +0200 Subject: [PATCH 07/37] Changed ncsu in ccecp --- data/pseudo/ccecp | 418 ++++++++++++++++++++++++++++++++++++++ data/pseudo/ncsu | 263 ------------------------ src/cipsi/selection.irp.f | 6 +- 3 files changed, 421 insertions(+), 266 deletions(-) create mode 100644 data/pseudo/ccecp delete mode 100644 data/pseudo/ncsu diff --git a/data/pseudo/ccecp b/data/pseudo/ccecp new file mode 100644 index 00000000..118133b8 --- /dev/null +++ b/data/pseudo/ccecp @@ -0,0 +1,418 @@ +H GEN 0 1 +3 +1.00000000000000 1 21.24359508259891 +21.24359508259891 3 21.24359508259891 +-10.85192405303825 2 21.77696655044365 +1 +0.00000000000000 2 1.000000000000000 + +He GEN 0 1 +3 +2.000000 1 32.000000 +64.00000 3 32.000000 +-27.70084 2 33.713355 +1 +0.000000 2 1.0000000 + +Li GEN 2 1 +3 +1.000 1 15.0000000000000 +15.0000000000000 3 15.0479971422127 +-1.24272969818004 2 1.80605426846072 +1 +6.75286789026804 2 1.33024777689591 + +Be GEN 2 1 +4 +2 1 17.94900205362972 +35.89800410725944 3 24.13200289331664 +-12.77499846818315 2 20.13800265282147 +-2.96001382478467 2 4.333170937885760 +1 +12.66391859014478 2 2.487403700772570 + +B GEN 2 1 +3 + 3.00000 1 31.49298 + 94.47895 3 22.56509 +-9.74800 2 8.64669 +1 + 20.74800 2 4.06246 + +C GEN 2 1 +3 + 4.00000 1 14.43502 +57.74008 3 8.39889 +-25.81955 2 7.38188 +1 +52.13345 2 7.76079 + +N GEN 2 1 +6 + 3.25000 1 12.91881 + 1.75000 1 9.22825 + 41.98612 3 12.96581 + 16.14945 3 8.05477 + -26.09522 2 12.54876 + -10.32626 2 7.53360 +2 + 34.77692 2 9.41609 + 15.20330 2 8.16694 + +O GEN 2 1 +3 + 6.000000 1 12.30997 + 73.85984 3 14.76962 + -47.87600 2 13.71419 +1 + 85.86406 2 13.65512 + +F GEN 2 1 +3 +7.0 1 11.3954401213 +79.7680808491 3 10.49201883 +-49.4990068225 2 10.2868054098 +1 +51.3934743997 2 11.3903478843 + +Ne GEN 2 1 +3 +8.000 1 14.79351199705315 +118.34809597642520 3 16.58203947626090 +-70.27885884380557 2 16.08073529218220 +1 +81.62205749824426 2 16.55441468334002 + +Na GEN 10 2 +3 + 1.000000 1 4.311678 + 4.311678 3 1.925689 + -2.083137 2 1.549498 +2 + 6.234064 2 5.377666 + 9.075931 2 1.408414 +2 + 3.232724 2 1.379949 + 2.494079 2 0.862453 + +Mg GEN 10 2 +3 + 2.000000 1 6.048538 + 12.097075 3 2.796989 +-17.108313 2 2.547408 +2 + 6.428631 2 5.936017 + 14.195491 2 1.592891 +2 + 3.315069 2 1.583969 + 4.403025 2 1.077297 + +Al GEN 2 1 +3 + 11.000000 1 11.062056 + 121.682619 3 12.369778 + -82.624567 2 11.965444 +2 + 25.157259 2 81.815564 + 113.067525 2 24.522883 + +Si GEN 10 2 +3 + 4.000000 1 5.168316 + 20.673264 3 8.861690 + -14.818174 2 3.933474 +2 + 14.832760 2 9.447023 + 26.349664 2 2.553812 +2 + 7.621400 2 3.660001 + 10.331583 2 1.903653 + +P GEN 2 1 +3 + 13.000000 1 15.073300 + 195.952906 3 18.113176 + -117.611086 2 17.371539 +2 + 25.197230 2 101.982019 + 189.426261 2 37.485881 + +S GEN 2 1 +3 + 14.000000 1 17.977612 + 251.686565 3 20.435964 + -135.538891 2 19.796579 +2 + 25.243283 2 111.936344 + 227.060768 2 43.941844 + +Cl GEN 2 1 +3 + 15.000000 1 22.196266 + 332.943994 3 26.145117 + -161.999982 2 25.015118 +2 + 26.837357 2 124.640433 + 277.296696 2 52.205433 + +Ar GEN 2 1 +3 + 16.000000 1 23.431337 + 374.901386 3 26.735872 + -178.039517 2 26.003325 +2 + 25.069215 2 135.620522 + 332.151842 2 60.471053 + +K GEN 10 2 +4 + 9.000 1 7.27386331637373 + 65.46476984736357 3 11.1729834540799 +-10.84433558416271 2 7.70617523948938 +-15.96316084113368 2 5.62491694962345 +2 + 11.86687269408012 2 11.4425076498453 + 90.07677060151201 2 6.53712447768095 +2 + 11.53420167311457 2 9.63121897030662 + 27.72023517356577 2 4.50881062128081 + +Ca GEN 10 2 +4 + 10.000 1 7.041331745291820 + 70.41331745291820 3 14.01444871170631 +-92.87298019372959 2 13.76936244330539 +-5.753568238854550 2 4.717259669813990 +2 + 149.3026232361631 2 11.24016734279034 + 23.75932943609596 2 5.353611600469730 +2 + 99.20411436357747 2 13.06654848325639 + 13.45216129084917 2 4.027484971490170 + +Sc GEN 10 2 +4 + 11.00000000 1 16.02394388 + 176.26338271 3 14.08647403 + -83.68149599 2 11.93985121 + 0.43282764 2 3.69440111 +2 + 153.96530175 2 11.49466541 + 14.93675657 2 5.01031394 +2 + 97.21725690 2 11.45126730 + 10.81704018 2 4.76798446 + +Ti GEN 10 2 +4 + 12.00000000 1 18.41366202 + 220.96394426 3 15.92292414 + -94.29025824 2 13.65000623 + 0.09791142 2 5.09555210 +2 + 173.94657235 2 12.70580613 + 18.83768333 2 6.11178551 +2 + 111.45672882 2 12.64091929 + 11.17702682 2 5.35437415 + +V GEN 10 2 +4 + 13.00000000 1 20.32168914 + 264.18195885 3 19.59698040 + -115.29293208 2 17.33147348 + -0.66288726 2 5.12320657 +2 + 195.56713891 2 15.12502150 + 22.88642834 2 6.29898914 +2 + 126.42119500 2 15.93855113 + 16.03597127 2 5.74006266 + +Cr GEN 10 2 +4 + 14.00000000 1 18.28091074 + 255.93275041 3 17.09800655 + -132.01826317 2 16.72267276 + -0.77388761 2 5.02865105 +2 + 219.48146209 2 16.90078760 + 28.07933176 2 7.33662150 +2 + 139.98396871 2 17.31974516 + 19.54835786 2 6.92409757 + +Mn GEN 10 2 +4 + 15.00000000 1 21.91937433 + 328.79061500 3 21.35527127 + -162.05172805 2 21.27162653 + -1.82694272 2 7.93913962 +2 + 244.66870492 2 18.92044965 + 33.54162717 2 8.32764757 +2 + 162.35033685 2 20.17347020 + 24.17956695 2 7.80047874 + +Fe GEN 10 2 +4 + 16.00000000 1 23.22091713 + 371.53467417 3 23.54714679 + -181.22603445 2 23.47256344 + -2.37305236 2 9.85238815 +2 + 277.50032547 2 22.21062697 + 46.20495585 2 9.51515800 +2 + 194.99875056 2 24.57000871 + 31.67945132 2 8.86648776 + +Co GEN 10 2 +4 + 17.00000000 1 25.00124115 + 425.02109971 3 22.83490096 + -195.48211282 2 23.47468155 + -2.81572866 2 10.33794825 +2 + 271.77708486 2 23.41427030 + 54.26461121 2 10.76931694 +2 + 201.53430745 2 25.47446316 + 38.99231927 2 10.68404901 + +Ni GEN 10 2 +4 + 18.000 1 2.82630001015327e+01 + 508.7340018275886 3 2.69360254587070e+01 + -2.20099999296390e+02 2 2.70860075292970e+01 + -2.13493270999809e+00 2 1.22130001295874e+01 +2 + 3.21240002430625e+02 2 2.64320193944270e+01 + 6.03470084610628e+01 2 1.17489696842121e+01 +2 + 2.36539998999428e+02 2 2.94929998193907e+01 + 4.43969887908906e+01 2 1.15569831458722e+01 + +Cu GEN 10 2 +4 + 19.00000000 1 31.53811263 + 599.22413997 3 31.06925531 +-244.68915484 2 30.59035868 + -1.29349525 2 14.05141063 +2 + 370.71371824 2 29.35562242 + 66.27560813 2 12.77235919 +2 + 271.66281028 2 33.51694543 + 49.76265057 2 12.52471484 + +Zn GEN 10 2 +4 + 20.00000000 1 35.80797616 + 716.15952323 3 34.53646083 + -204.68393323 2 28.62830178 + 0.76026614 2 7.96239682 +2 + 431.70804302 2 35.02141356 + 95.87640437 2 14.63498691 +2 + 313.57770563 2 42.22979234 + 74.01270048 2 14.57429304 + +Ga GEN 28 3 +4 + 3.0 1 17.00473938158134 + 51.01421814474402 3 14.99961796477555 +-39.00062591247301 2 11.99279249750992 + 35.44659356093000 2 14.99282276192415 +2 + 21.78930966695012 2 1.85781132082231 +-2.86685089713932 2 0.91950586478827 +2 + 18.63985979160424 2 1.92030166263971 +-1.63369679761927 2 1.00895888918239 +2 + 2.03523714898590 2 0.62750876923831 +-0.08532375682035 2 0.32619029984635 + +Ge GEN 28 3 +4 +4.0 1 1.478962662442 +5.9158506497680 3 3.188905647765 +-12.033712959815 2 1.927438978253 +1.283543489065 2 1.545539235916 +2 +43.265429324814 2 2.894473589836 +-1.909339873965 2 1.550339816290 +2 +35.263014141211 2 2.986528872039 +0.963439928853 2 1.283381203893 +2 +2.339019442484 2 1.043001142249 +0.541380654081 2 0.554562729807 + +As GEN 28 3 +4 +5.0 1 1.28593131534589 +6.429656576729450 3 9.93487432688877 +-15.01243900647766 2 1.89568153750512 +2.89881363078702 2 1.72825641453405 +2 +75.65519437230579 2 3.47938697518409 +-3.31145348709338 2 1.63747973017064 +2 +67.96186740640852 2 3.22936389274538 +-3.09455795155570 2 1.66636575135787 +2 +24.30473448724631 2 2.06816256325470 +0.93945624468575 2 1.54699940726544 + +Se GEN 28 3 +4 +6.0 1 2.97705189898323 +17.862311393899380 3 7.01667360591764 +-20.00913150638712 2 3.96066255032528 +10.00573531473560 2 5.02826321004214 +2 +71.37928031464314 2 4.17536331935161 +0.42619859321245 2 2.14491059745542 +2 +50.94828961394475 2 4.28772186507645 +5.54288117697892 2 2.09538253707367 +2 +6.20469719059516 2 1.39403720595047 +0.53395702862692 2 1.69659923150419 + +Br GEN 28 3 +4 +7.00000000000000 1 3.665770450000000 +25.6603931500000 3 5.293022720000000 +13.0402619252684 2 3.176376149835153 +-21.908838668870 2 2.897543523376016 +2 +85.8843473075379 2 4.971806723636273 +4.62125463404037 2 2.042687217782981 +2 +55.3617154916148 2 4.711839367430644 +11.0314096124871 2 2.384292508891309 +2 +26.4104098578207 2 3.412863477885576 +5.46873883641966 2 1.530284946887900 + +Kr GEN 28 3 +4 +8.0 1 10.79423805030976 +86.353904402478080 3 13.32338941541937 +-11.11453291523170 2 9.292050205053670 +10.22951903851239 2 20.14895793077237 +2 +92.88955174083402 2 5.49072858263344 +12.92947788650997 2 3.86301190150576 +2 +43.09952401633328 2 4.03857692489950 +9.50975957670500 2 3.30678898758958 +2 +17.80494496367218 2 4.21348003421066 +4.58911494794530 2 1.54989721316990 + diff --git a/data/pseudo/ncsu b/data/pseudo/ncsu deleted file mode 100644 index ab54ffa9..00000000 --- a/data/pseudo/ncsu +++ /dev/null @@ -1,263 +0,0 @@ -H GEN 0 1 -3 -1.00000000000000 1 21.24359508259891 -21.24359508259891 3 21.24359508259891 --10.85192405303825 2 21.77696655044365 -1 -0.00000000000000 2 1.000000000000000 - -B GEN 2 1 -3 - 3.00000 1 31.49298 - 94.47895 3 22.56509 --9.74800 2 8.64669 -1 - 20.74800 2 4.06246 - -C GEN 2 1 -3 - 4.00000 1 14.43502 -57.74008 3 8.39889 --25.81955 2 7.38188 -1 -52.13345 2 7.76079 - -N GEN 2 1 -6 - 3.25000 1 12.91881 - 1.75000 1 9.22825 - 41.98612 3 12.96581 - 16.14945 3 8.05477 - -26.09522 2 12.54876 - -10.32626 2 7.53360 -2 - 34.77692 2 9.41609 - 15.20330 2 8.16694 - -O GEN 2 1 -3 - 6.000000 1 12.30997 - 73.85984 3 14.76962 - -47.87600 2 13.71419 -1 - 85.86406 2 13.65512 - -F GEN 2 1 -3 -7.0 1 11.3954401213 -79.7680808491 3 10.49201883 --49.4990068225 2 10.2868054098 -1 -51.3934743997 2 11.3903478843 - -Na GEN 10 2 -3 - 1.000000 1 4.311678 - 4.311678 3 1.925689 - -2.083137 2 1.549498 -2 - 6.234064 2 5.377666 - 9.075931 2 1.408414 -2 - 3.232724 2 1.379949 - 2.494079 2 0.862453 - -Mg GEN 10 2 -3 - 2.000000 1 6.048538 - 12.097075 3 2.796989 --17.108313 2 2.547408 -2 - 6.428631 2 5.936017 - 14.195491 2 1.592891 -2 - 3.315069 2 1.583969 - 4.403025 2 1.077297 - -Al GEN 2 1 -3 - 11.000000 1 11.062056 - 121.682619 3 12.369778 - -82.624567 2 11.965444 -2 - 25.157259 2 81.815564 - 113.067525 2 24.522883 - -Si GEN 10 2 -3 - 4.000000 1 5.168316 - 20.673264 3 8.861690 - -14.818174 2 3.933474 -2 - 14.832760 2 9.447023 - 26.349664 2 2.553812 -2 - 7.621400 2 3.660001 - 10.331583 2 1.903653 - -P GEN 2 1 -3 - 13.000000 1 15.073300 - 195.952906 3 18.113176 - -117.611086 2 17.371539 -2 - 25.197230 2 101.982019 - 189.426261 2 37.485881 - -S GEN 2 1 -3 - 14.000000 1 17.977612 - 251.686565 3 20.435964 - -135.538891 2 19.796579 -2 - 25.243283 2 111.936344 - 227.060768 2 43.941844 - -Cl GEN 2 1 -3 - 15.000000 1 22.196266 - 332.943994 3 26.145117 - -161.999982 2 25.015118 -2 - 26.837357 2 124.640433 - 277.296696 2 52.205433 - -Ar GEN 2 1 -3 - 16.000000 1 23.431337 - 374.901386 3 26.735872 - -178.039517 2 26.003325 -2 - 25.069215 2 135.620522 - 332.151842 2 60.471053 - -Sc GEN 10 2 -4 - 11.00000000 1 16.02394388 - 176.26338271 3 14.08647403 - -83.68149599 2 11.93985121 - 0.43282764 2 3.69440111 -2 - 153.96530175 2 11.49466541 - 14.93675657 2 5.01031394 -2 - 97.21725690 2 11.45126730 - 10.81704018 2 4.76798446 - -Ti GEN 10 2 -4 - 12.00000000 1 18.41366202 - 220.96394426 3 15.92292414 - -94.29025824 2 13.65000623 - 0.09791142 2 5.09555210 -2 - 173.94657235 2 12.70580613 - 18.83768333 2 6.11178551 -2 - 111.45672882 2 12.64091929 - 11.17702682 2 5.35437415 - -V GEN 10 2 -4 - 13.00000000 1 20.32168914 - 264.18195885 3 19.59698040 - -115.29293208 2 17.33147348 - -0.66288726 2 5.12320657 -2 - 195.56713891 2 15.12502150 - 22.88642834 2 6.29898914 -2 - 126.42119500 2 15.93855113 - 16.03597127 2 5.74006266 - -Cr GEN 10 2 -4 - 14.00000000 1 18.28091074 - 255.93275041 3 17.09800655 - -132.01826317 2 16.72267276 - -0.77388761 2 5.02865105 -2 - 219.48146209 2 16.90078760 - 28.07933176 2 7.33662150 -2 - 139.98396871 2 17.31974516 - 19.54835786 2 6.92409757 - -Mn GEN 10 2 -4 - 15.00000000 1 21.91937433 - 328.79061500 3 21.35527127 - -162.05172805 2 21.27162653 - -1.82694272 2 7.93913962 -2 - 244.66870492 2 18.92044965 - 33.54162717 2 8.32764757 -2 - 162.35033685 2 20.17347020 - 24.17956695 2 7.80047874 - -Fe GEN 10 2 -4 - 16.00000000 1 23.22091713 - 371.53467417 3 23.54714679 - -181.22603445 2 23.47256344 - -2.37305236 2 9.85238815 -2 - 277.50032547 2 22.21062697 - 46.20495585 2 9.51515800 -2 - 194.99875056 2 24.57000871 - 31.67945132 2 8.86648776 - -Co GEN 10 2 -4 - 17.00000000 1 25.00124115 - 425.02109971 3 22.83490096 - -195.48211282 2 23.47468155 - -2.81572866 2 10.33794825 -2 - 271.77708486 2 23.41427030 - 54.26461121 2 10.76931694 -2 - 201.53430745 2 25.47446316 - 38.99231927 2 10.68404901 - -Ni GEN 10 2 -4 - 18.000 1 2.82630001015327e+01 - 508.7340018275886 3 2.69360254587070e+01 - -2.20099999296390e+02 2 2.70860075292970e+01 - -2.13493270999809e+00 2 1.22130001295874e+01 -2 - 3.21240002430625e+02 2 2.64320193944270e+01 - 6.03470084610628e+01 2 1.17489696842121e+01 -2 - 2.36539998999428e+02 2 2.94929998193907e+01 - 4.43969887908906e+01 2 1.15569831458722e+01 - -Cu GEN 10 2 -4 - 19.00000000 1 31.53811263 - 599.22413997 3 31.06925531 --244.68915484 2 30.59035868 - -1.29349525 2 14.05141063 -2 - 370.71371824 2 29.35562242 - 66.27560813 2 12.77235919 -2 - 271.66281028 2 33.51694543 - 49.76265057 2 12.52471484 - -Zn GEN 10 2 -4 - 20.00000000 1 35.80797616 - 716.15952323 3 34.53646083 - -204.68393323 2 28.62830178 - 0.76026614 2 7.96239682 -2 - 431.70804302 2 35.02141356 - 95.87640437 2 14.63498691 -2 - 313.57770563 2 42.22979234 - 74.01270048 2 14.57429304 - diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index e488b07c..5237ab94 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -46,7 +46,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) i_iter = 1 endif - dt = 0.5d0 + dt = 1.0d0 do k=1,N_st rpt2(k) = pt2(k)/(1.d0 + norm(k)) @@ -55,7 +55,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) avg = sum(rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero do k=1,N_st element = exp(dt*(rpt2(k)/avg -1.d0)) - element = min(1.5d0 , element) + element = min(2.0d0 , element) element = max(0.5d0 , element) memo_pt2(k,i_iter) = element pt2_match_weight(k) *= product(memo_pt2(k,:)) @@ -64,7 +64,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) avg = sum(variance(1:N_st)) / dble(N_st) + 1.d-32 ! Avoid future division by zero do k=1,N_st element = exp(dt*(variance(k)/avg -1.d0)) - element = min(1.5d0 , element) + element = min(2.0d0 , element) element = max(0.5d0 , element) memo_variance(k,i_iter) = element variance_match_weight(k) *= product(memo_variance(k,:)) From 398b7a2d32d9c1da39bb21dd2dd3aa18c333d297 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 7 May 2020 01:16:13 +0200 Subject: [PATCH 08/37] Add ccECP data --- ...c-pv5z_ecp_ncsu => aug-cc-pcv5z_ecp_ccecp} | 1311 ++--- ...c-pvdz_ecp_ncsu => aug-cc-pcvdz_ecp_ccecp} | 835 ++-- ...c-pvqz_ecp_ncsu => aug-cc-pcvqz_ecp_ccecp} | 1130 ++--- ...c-pvtz_ecp_ncsu => aug-cc-pcvtz_ecp_ccecp} | 969 ++-- data/basis/aug-cc-pv5z_ecp_ccecp | 4309 +++++++++++++++++ data/basis/aug-cc-pvdz_ecp_ccecp | 2093 ++++++++ data/basis/aug-cc-pvqz_ecp_ccecp | 3509 ++++++++++++++ data/basis/aug-cc-pvtz_ecp_ccecp | 2769 +++++++++++ data/basis/cc-pcv5z_ecp_ccecp | 3054 ++++++++++++ data/basis/cc-pcvdz_ecp_ccecp | 1496 ++++++ data/basis/cc-pcvqz_ecp_ccecp | 2508 ++++++++++ data/basis/cc-pcvtz_ecp_ccecp | 1988 ++++++++ data/basis/cc-pv5z_ecp_ccecp | 3991 +++++++++++++++ data/basis/cc-pvdz_ecp_ccecp | 1950 ++++++++ data/basis/cc-pvqz_ecp_ccecp | 3239 +++++++++++++ data/basis/cc-pvtz_ecp_ccecp | 2551 ++++++++++ data/pseudo/ccecp | 89 +- 17 files changed, 35140 insertions(+), 2651 deletions(-) rename data/basis/{aug-cc-pv5z_ecp_ncsu => aug-cc-pcv5z_ecp_ccecp} (78%) rename data/basis/{aug-cc-pvdz_ecp_ncsu => aug-cc-pcvdz_ecp_ccecp} (71%) rename data/basis/{aug-cc-pvqz_ecp_ncsu => aug-cc-pcvqz_ecp_ccecp} (77%) rename data/basis/{aug-cc-pvtz_ecp_ncsu => aug-cc-pcvtz_ecp_ccecp} (74%) create mode 100644 data/basis/aug-cc-pv5z_ecp_ccecp create mode 100644 data/basis/aug-cc-pvdz_ecp_ccecp create mode 100644 data/basis/aug-cc-pvqz_ecp_ccecp create mode 100644 data/basis/aug-cc-pvtz_ecp_ccecp create mode 100644 data/basis/cc-pcv5z_ecp_ccecp create mode 100644 data/basis/cc-pcvdz_ecp_ccecp create mode 100644 data/basis/cc-pcvqz_ecp_ccecp create mode 100644 data/basis/cc-pcvtz_ecp_ccecp create mode 100644 data/basis/cc-pv5z_ecp_ccecp create mode 100644 data/basis/cc-pvdz_ecp_ccecp create mode 100644 data/basis/cc-pvqz_ecp_ccecp create mode 100644 data/basis/cc-pvtz_ecp_ccecp diff --git a/data/basis/aug-cc-pv5z_ecp_ncsu b/data/basis/aug-cc-pcv5z_ecp_ccecp similarity index 78% rename from data/basis/aug-cc-pv5z_ecp_ncsu rename to data/basis/aug-cc-pcv5z_ecp_ccecp index 1fd4b7d9..54cb9842 100644 --- a/data/basis/aug-cc-pv5z_ecp_ncsu +++ b/data/basis/aug-cc-pcv5z_ecp_ccecp @@ -1,837 +1,322 @@ -HYDROGEN -S 8 - 1 23.843185 0.00411490 - 2 10.212443 0.01046440 - 3 4.374164 0.02801110 - 4 1.873529 0.07588620 - 5 0.802465 0.18210620 - 6 0.343709 0.34852140 - 7 0.147217 0.37823130 - 8 0.063055 0.11642410 +POTASSIUM +S 13 + 1 33.190598 0.00093460 + 2 17.266513 -0.01746080 + 3 8.982438 0.15299840 + 4 4.672871 -0.34050680 + 5 2.430935 -0.22863440 + 6 1.264628 0.22672980 + 7 0.657889 0.54910420 + 8 0.342249 0.42310450 + 9 0.178046 0.09104080 + 10 0.092623 0.00345520 + 11 0.048185 -0.00028370 + 12 0.025067 0.00055460 + 13 0.013040 0.00000310 +S 13 + 1 33.190598 -0.00013550 + 2 17.266513 0.00327580 + 3 8.982438 -0.03127550 + 4 4.672871 0.07304500 + 5 2.430935 0.04905170 + 6 1.264628 -0.05320270 + 7 0.657889 -0.13678160 + 8 0.342249 -0.16629980 + 9 0.178046 -0.15469740 + 10 0.092623 0.00178980 + 11 0.048185 0.40887000 + 12 0.025067 0.56715150 + 13 0.013040 0.18420760 +P 12 + 1 25.955983 0.00005310 + 2 12.863527 0.00359740 + 3 6.375036 -0.04058580 + 4 3.159405 -0.04220760 + 5 1.565770 0.20965770 + 6 0.775980 0.39509450 + 7 0.384568 0.37504360 + 8 0.190588 0.15682480 + 9 0.094453 0.01966940 + 10 0.046810 0.00125380 + 11 0.023199 0.00029050 + 12 0.011497 -0.00000980 +P 12 + 1 25.955983 -0.00001130 + 2 12.863527 -0.00050130 + 3 6.375036 0.00601080 + 4 3.159405 0.00570550 + 5 1.565770 -0.03288980 + 6 0.775980 -0.05912520 + 7 0.384568 -0.06798030 + 8 0.190588 -0.04852530 + 9 0.094453 0.02182800 + 10 0.046810 0.27827650 + 11 0.023199 0.48640440 + 12 0.011497 0.31832720 +D 11 + 1 25.002828 0.00002860 + 2 10.959775 -0.00030190 + 3 4.804124 0.00482980 + 4 2.105846 0.01402200 + 5 0.923080 0.02589140 + 6 0.404624 0.03605440 + 7 0.177364 0.04862730 + 8 0.077746 0.10242950 + 9 0.034079 0.28114010 + 10 0.014938 0.51238900 + 11 0.006548 0.25265610 S 1 - 1 0.026925 1.00000000 + 1 5.873270 1.00000000 S 1 - 1 0.068025 1.00000000 + 1 3.683273 1.00000000 S 1 - 1 0.171860 1.00000000 + 1 2.309872 1.00000000 S 1 - 1 0.434193 1.00000000 + 1 1.448578 1.00000000 S 1 - 1 1.096959 1.00000000 + 1 0.908439 1.00000000 +S 1 + 1 0.279981 1.00000000 +S 1 + 1 0.130352 1.00000000 +S 1 + 1 0.060689 1.00000000 +S 1 + 1 0.028255 1.00000000 +S 1 + 1 0.013155 1.00000000 +S 1 + 1 0.006578 1.00000000 P 1 - 1 0.087526 1.00000000 + 1 6.009499 1.00000000 P 1 - 1 0.236875 1.00000000 + 1 3.072831 1.00000000 P 1 - 1 0.641066 1.00000000 + 1 1.571228 1.00000000 P 1 - 1 1.734949 1.00000000 + 1 0.803414 1.00000000 P 1 - 1 4.695379 1.00000000 + 1 0.410809 1.00000000 +P 1 + 1 0.156073 1.00000000 +P 1 + 1 0.081288 1.00000000 +P 1 + 1 0.042338 1.00000000 +P 1 + 1 0.022051 1.00000000 +P 1 + 1 0.011485 1.00000000 +P 1 + 1 0.005743 1.00000000 D 1 - 1 0.176684 1.00000000 + 1 3.848391 1.00000000 D 1 - 1 0.451746 1.00000000 + 1 1.901701 1.00000000 D 1 - 1 1.155025 1.00000000 + 1 0.939734 1.00000000 D 1 - 1 2.953168 1.00000000 + 1 0.464374 1.00000000 +D 1 + 1 0.120204 1.00000000 +D 1 + 1 0.048011 1.00000000 +D 1 + 1 0.019176 1.00000000 +D 1 + 1 0.007659 1.00000000 +D 1 + 1 0.003830 1.00000000 F 1 - 1 0.408219 1.00000000 + 1 2.590701 1.00000000 F 1 - 1 1.100898 1.00000000 + 1 1.411529 1.00000000 F 1 - 1 2.968936 1.00000000 + 1 0.769064 1.00000000 +F 1 + 1 0.239153 1.00000000 +F 1 + 1 0.119089 1.00000000 +F 1 + 1 0.059302 1.00000000 +F 1 + 1 0.029651 1.00000000 G 1 - 1 0.661764 1.00000000 + 1 2.037301 1.00000000 G 1 - 1 1.819850 1.00000000 + 1 0.905571 1.00000000 +G 1 + 1 0.143170 1.00000000 +G 1 + 1 0.079847 1.00000000 +G 1 + 1 0.039924 1.00000000 +H 1 + 1 1.635516 1.00000000 +H 1 + 1 0.138324 1.00000000 +H 1 + 1 0.069162 1.00000000 -SODIUM -S 12 - 1 50.364926 -0.00144900 - 2 24.480199 -0.00059000 - 3 11.898760 -0.11881800 - 4 5.783470 -0.01085600 - 5 2.811093 0.25078300 - 6 1.366350 0.44727600 - 7 0.664123 0.34725400 - 8 0.322801 0.08065200 - 9 0.156900 0.00120800 - 10 0.076262 0.00040900 - 11 0.037068 0.00011200 - 12 0.018017 0.00007200 -S 12 - 1 50.364926 0.00021200 - 2 24.480199 0.00037900 - 3 11.898760 0.01958200 - 4 5.783470 0.00062300 - 5 2.811093 -0.04578100 - 6 1.366350 -0.08872800 - 7 0.664123 -0.11295200 - 8 0.322801 -0.10839600 - 9 0.156900 0.00990100 - 10 0.076262 0.35541800 - 11 0.037068 0.56145100 - 12 0.018017 0.19899800 -S 1 - 1 1.552511 1.00000000 -S 1 - 1 0.555267 1.00000000 -S 1 - 1 0.198595 1.00000000 -S 1 - 1 0.071029 1.00000000 -S 1 - 1 0.035514 1.00000000 -P 12 - 1 77.769943 0.00005400 - 2 42.060816 -0.00001600 - 3 22.748020 0.01257100 - 4 12.302957 0.07960100 - 5 6.653887 0.14044200 - 6 3.598664 0.21214100 - 7 1.946289 0.26179900 - 8 1.052624 0.25582000 - 9 0.569297 0.18035900 - 10 0.307897 0.07216500 - 11 0.166522 0.01066300 - 12 0.090061 0.00153800 -P 12 - 1 77.769943 -0.00065600 - 2 42.060816 0.00313700 - 3 22.748020 -0.01100400 - 4 12.302957 0.00937600 - 5 6.653887 -0.06647900 - 6 3.598664 0.05895900 - 7 1.946289 -0.22105000 - 8 1.052624 0.30349100 - 9 0.569297 -0.67170500 - 10 0.307897 1.06436000 - 11 0.166522 -1.53048900 - 12 0.090061 1.84316700 -P 1 - 1 0.527875 1.00000000 -P 1 - 1 0.214862 1.00000000 -P 1 - 1 0.087455 1.00000000 -P 1 - 1 0.035597 1.00000000 -P 1 - 1 0.017798 1.00000000 -D 1 - 1 1.195177 1.00000000 -D 1 - 1 0.443453 1.00000000 -D 1 - 1 0.164537 1.00000000 -D 1 - 1 0.061049 1.00000000 -D 1 - 1 0.030524 1.00000000 -F 1 - 1 0.292980 1.00000000 -F 1 - 1 0.161813 1.00000000 -F 1 - 1 0.089369 1.00000000 -F 1 - 1 0.044685 1.00000000 -G 1 - 1 0.237124 1.00000000 -G 1 - 1 0.125449 1.00000000 -G 1 - 1 0.062725 1.00000000 -H 1 - 1 0.249975 1.00000000 -H 1 - 1 0.124988 1.00000000 - -MAGNESIUM -S 12 - 1 63.931893 -0.00079400 - 2 31.602596 0.00747900 - 3 15.621687 -0.13624600 - 4 7.722059 -0.03203300 - 5 3.817142 0.21682300 - 6 1.886877 0.45136400 - 7 0.932714 0.37759900 - 8 0.461056 0.09431900 - 9 0.227908 0.00170300 - 10 0.112659 0.00048500 - 11 0.055689 -0.00015100 - 12 0.027528 0.00003100 -S 12 - 1 63.931893 0.00010600 - 2 31.602596 -0.00108600 - 3 15.621687 0.02867600 - 4 7.722059 0.00578100 - 5 3.817142 -0.05065300 - 6 1.886877 -0.11687700 - 7 0.932714 -0.16512100 - 8 0.461056 -0.11801600 - 9 0.227908 0.10836500 - 10 0.112659 0.41475500 - 11 0.055689 0.47763300 - 12 0.027528 0.17347600 -S 1 - 1 0.389199 1.00000000 -S 1 - 1 0.168798 1.00000000 -S 1 - 1 0.073209 1.00000000 -S 1 - 1 0.031751 1.00000000 -S 1 - 1 0.015876 1.00000000 -P 12 - 1 28.231094 0.01131700 - 2 14.891993 0.08703900 - 3 7.855575 0.16268300 - 4 4.143841 0.24138600 - 5 2.185889 0.29006400 - 6 1.153064 0.25299100 - 7 0.608245 0.13309700 - 8 0.320851 0.02894100 - 9 0.169250 0.00320900 - 10 0.089280 0.00026800 - 11 0.047095 0.00025700 - 12 0.024843 -0.00003700 -P 12 - 1 28.231094 -0.00182200 - 2 14.891993 -0.01360300 - 3 7.855575 -0.02570000 - 4 4.143841 -0.03907600 - 5 2.185889 -0.04877900 - 6 1.153064 -0.04599000 - 7 0.608245 -0.03165800 - 8 0.320851 0.04917800 - 9 0.169250 0.18690900 - 10 0.089280 0.37939600 - 11 0.047095 0.33543100 - 12 0.024843 0.18405800 -P 1 - 1 0.910185 1.00000000 -P 1 - 1 0.404109 1.00000000 -P 1 - 1 0.179418 1.00000000 -P 1 - 1 0.079659 1.00000000 -P 1 - 1 0.039829 1.00000000 -D 1 - 1 0.455794 1.00000000 -D 1 - 1 0.266469 1.00000000 -D 1 - 1 0.155785 1.00000000 -D 1 - 1 0.091076 1.00000000 -D 1 - 1 0.045538 1.00000000 -F 1 - 1 0.481014 1.00000000 -F 1 - 1 0.270337 1.00000000 -F 1 - 1 0.151933 1.00000000 -F 1 - 1 0.075967 1.00000000 -G 1 - 1 0.457878 1.00000000 -G 1 - 1 0.221686 1.00000000 -G 1 - 1 0.110843 1.00000000 -H 1 - 1 0.365865 1.00000000 -H 1 - 1 0.182932 1.00000000 - -ALUMINUM -S 12 - 1 78.990577 -0.00048100 - 2 39.484884 0.01309500 - 3 19.737241 -0.14615300 - 4 9.866021 -0.04520600 - 5 4.931711 0.19070800 - 6 2.465206 0.45320700 - 7 1.232278 0.39882400 - 8 0.615977 0.10364800 - 9 0.307907 0.00224700 - 10 0.153913 0.00079000 - 11 0.076936 -0.00014000 - 12 0.038458 0.00006400 -S 12 - 1 78.990577 0.00002400 - 2 39.484884 -0.00262700 - 3 19.737241 0.03694800 - 4 9.866021 0.01070500 - 5 4.931711 -0.05334200 - 6 2.465206 -0.14418800 - 7 1.232278 -0.21396900 - 8 0.615977 -0.12558500 - 9 0.307907 0.19397000 - 10 0.153913 0.48467400 - 11 0.076936 0.41941400 - 12 0.038458 0.11043000 -S 1 - 1 0.608105 1.00000000 -S 1 - 1 0.266890 1.00000000 -S 1 - 1 0.117135 1.00000000 -S 1 - 1 0.051409 1.00000000 -S 1 - 1 0.023503 1.00000000 -P 12 - 1 33.993368 0.01190800 - 2 17.617051 0.09748500 - 3 9.130030 0.18047400 - 4 4.731635 0.26552200 - 5 2.452168 0.30797700 - 6 1.270835 0.23506100 - 7 0.658610 0.08963100 - 8 0.341324 0.01108300 - 9 0.176891 0.00157700 - 10 0.091674 0.00000700 - 11 0.047510 0.00021500 - 12 0.024622 -0.00002200 -P 12 - 1 33.993368 -0.00218300 - 2 17.617051 -0.01736200 - 3 9.130030 -0.03229200 - 4 4.731635 -0.04981000 - 5 2.452168 -0.05992600 - 6 1.270835 -0.05255300 - 7 0.658610 0.00198900 - 8 0.341324 0.13005200 - 9 0.176891 0.28008900 - 10 0.091674 0.37433900 - 11 0.047510 0.27285700 - 12 0.024622 0.08514500 -P 1 - 1 1.196547 1.00000000 -P 1 - 1 0.542654 1.00000000 -P 1 - 1 0.246103 1.00000000 -P 1 - 1 0.111612 1.00000000 -P 1 - 1 0.052226 1.00000000 -D 1 - 1 1.207208 1.00000000 -D 1 - 1 0.490499 1.00000000 -D 1 - 1 0.199294 1.00000000 -D 1 - 1 0.080975 1.00000000 -D 1 - 1 0.033013 1.00000000 -F 1 - 1 0.495155 1.00000000 -F 1 - 1 0.244782 1.00000000 -F 1 - 1 0.121009 1.00000000 -F 1 - 1 0.051951 1.00000000 -G 1 - 1 0.518568 1.00000000 -G 1 - 1 0.239898 1.00000000 -G 1 - 1 0.103114 1.00000000 -H 1 - 1 0.441969 1.00000000 -H 1 - 1 0.212285 1.00000000 - -SILICON -S 12 - 1 96.651837 -0.00044000 - 2 48.652547 0.01867100 - 3 24.490692 -0.15435300 - 4 12.328111 -0.05773800 - 5 6.205717 0.16808700 - 6 3.123831 0.45342800 - 7 1.572472 0.41767500 - 8 0.791550 0.11190100 - 9 0.398450 0.00333700 - 10 0.200572 0.00099500 - 11 0.100964 -0.00003800 - 12 0.050823 0.00006900 -S 12 - 1 96.651837 -0.00000400 - 2 48.652547 -0.00442100 - 3 24.490692 0.04336200 - 4 12.328111 0.01585300 - 5 6.205717 -0.05170600 - 6 3.123831 -0.16289500 - 7 1.572472 -0.25021800 - 8 0.791550 -0.12421600 - 9 0.398450 0.24632500 - 10 0.200572 0.50589900 - 11 0.100964 0.38631400 - 12 0.050823 0.08770100 -S 1 - 1 0.873801 1.00000000 -S 1 - 1 0.382352 1.00000000 -S 1 - 1 0.167307 1.00000000 -S 1 - 1 0.073209 1.00000000 -S 1 - 1 0.033798 1.00000000 -P 12 - 1 40.315996 0.01293800 - 2 21.171265 0.09812900 - 3 11.117733 0.17932400 - 4 5.838290 0.26388600 - 5 3.065879 0.30927200 - 6 1.609995 0.23274800 - 7 0.845462 0.08590000 - 8 0.443980 0.01026000 - 9 0.233149 0.00156000 - 10 0.122434 -0.00000300 - 11 0.064294 0.00023200 - 12 0.033763 -0.00002300 -P 12 - 1 40.315996 0.00283300 - 2 21.171265 0.02086900 - 3 11.117733 0.03823600 - 4 5.838290 0.05967900 - 5 3.065879 0.07277600 - 6 1.609995 0.06112900 - 7 0.845462 -0.01677600 - 8 0.443980 -0.17225900 - 9 0.233149 -0.32119600 - 10 0.122434 -0.36282800 - 11 0.064294 -0.22078900 - 12 0.033763 -0.05515200 -P 1 - 1 1.610395 1.00000000 -P 1 - 1 0.749116 1.00000000 -P 1 - 1 0.348471 1.00000000 -P 1 - 1 0.162100 1.00000000 -P 1 - 1 0.082437 1.00000000 -D 1 - 1 1.813924 1.00000000 -D 1 - 1 0.729531 1.00000000 -D 1 - 1 0.293406 1.00000000 -D 1 - 1 0.118003 1.00000000 -D 1 - 1 0.049660 1.00000000 -F 1 - 1 0.660365 1.00000000 -F 1 - 1 0.327757 1.00000000 -F 1 - 1 0.162675 1.00000000 -F 1 - 1 0.075958 1.00000000 -G 1 - 1 0.676014 1.00000000 -G 1 - 1 0.309233 1.00000000 -G 1 - 1 0.143685 1.00000000 -H 1 - 1 0.575998 1.00000000 -H 1 - 1 0.302643 1.00000000 - -PHOSPHORUS -S 12 - 1 269.443884 0.00005500 - 2 127.601401 -0.00062400 - 3 60.428603 0.01940000 - 4 28.617367 -0.16550900 - 5 13.552418 -0.05426500 - 6 6.418062 0.25444000 - 7 3.039422 0.54966100 - 8 1.439389 0.32228500 - 9 0.681656 0.02663200 - 10 0.322814 0.00420300 - 11 0.152876 -0.00123300 - 12 0.072398 0.00049700 -S 12 - 1 269.443884 0.00001800 - 2 127.601401 -0.00002600 - 3 60.428603 -0.00493300 - 4 28.617367 0.05012000 - 5 13.552418 0.01580100 - 6 6.418062 -0.08446300 - 7 3.039422 -0.24674200 - 8 1.439389 -0.27632600 - 9 0.681656 0.10027400 - 10 0.322814 0.51720100 - 11 0.152876 0.47975800 - 12 0.072398 0.12409900 -S 1 - 1 1.132149 1.00000000 -S 1 - 1 0.495638 1.00000000 -S 1 - 1 0.216983 1.00000000 -S 1 - 1 0.094992 1.00000000 -S 1 - 1 0.046136 1.00000000 -P 12 - 1 48.154282 0.01288400 - 2 25.406431 0.09709500 - 3 13.404555 0.17821500 - 4 7.072308 0.26596400 - 5 3.731384 0.31293300 - 6 1.968696 0.23068600 - 7 1.038693 0.08048900 - 8 0.548020 0.00908500 - 9 0.289138 0.00124800 - 10 0.152550 -0.00006600 - 11 0.080486 0.00012900 - 12 0.042465 -0.00002900 -P 12 - 1 48.154282 -0.00315200 - 2 25.406431 -0.02300600 - 3 13.404555 -0.04239800 - 4 7.072308 -0.06747700 - 5 3.731384 -0.08295200 - 6 1.968696 -0.06602600 - 7 1.038693 0.03446800 - 8 0.548020 0.20901800 - 9 0.289138 0.34717900 - 10 0.152550 0.34480600 - 11 0.080486 0.18173100 - 12 0.042465 0.03664900 -P 1 - 1 2.103768 1.00000000 -P 1 - 1 0.988246 1.00000000 -P 1 - 1 0.464229 1.00000000 -P 1 - 1 0.218072 1.00000000 -P 1 - 1 0.115186 1.00000000 -D 1 - 1 2.461614 1.00000000 -D 1 - 1 0.989463 1.00000000 -D 1 - 1 0.397722 1.00000000 -D 1 - 1 0.159867 1.00000000 -D 1 - 1 0.067979 1.00000000 -F 1 - 1 0.861267 1.00000000 -F 1 - 1 0.429816 1.00000000 -F 1 - 1 0.214500 1.00000000 -F 1 - 1 0.094101 1.00000000 -G 1 - 1 0.871895 1.00000000 -G 1 - 1 0.398679 1.00000000 -G 1 - 1 0.176303 1.00000000 -H 1 - 1 0.737477 1.00000000 -H 1 - 1 0.358625 1.00000000 - -SULFUR -S 12 - 1 306.317903 0.00006400 - 2 146.602801 -0.00078500 - 3 70.163647 0.02247100 - 4 33.580104 -0.16987100 - 5 16.071334 -0.06189700 - 6 7.691691 0.24003900 - 7 3.681219 0.55164900 - 8 1.761820 0.33438600 - 9 0.843202 0.03132300 - 10 0.403554 0.00443600 - 11 0.193140 -0.00101500 - 12 0.092436 0.00050700 -S 12 - 1 306.317903 0.00002100 - 2 146.602801 -0.00000400 - 3 70.163647 -0.00611900 - 4 33.580104 0.05447100 - 5 16.071334 0.01934400 - 6 7.691691 -0.08383900 - 7 3.681219 -0.26532200 - 8 1.761820 -0.29306500 - 9 0.843202 0.11373000 - 10 0.403554 0.52928200 - 11 0.193140 0.46625400 - 12 0.092436 0.12580000 -S 1 - 1 1.476765 1.00000000 -S 1 - 1 0.646261 1.00000000 -S 1 - 1 0.282816 1.00000000 -S 1 - 1 0.123766 1.00000000 -S 1 - 1 0.059756 1.00000000 -P 12 - 1 55.148271 0.01344700 - 2 29.056588 0.10167000 - 3 15.309371 0.18519200 - 4 8.066220 0.27583600 - 5 4.249940 0.31707300 - 6 2.239213 0.21706600 - 7 1.179799 0.06576500 - 8 0.621614 0.00651700 - 9 0.327517 0.00111100 - 10 0.172562 0.00022200 - 11 0.090920 0.00018100 - 12 0.047904 0.00000800 -P 12 - 1 55.148271 0.00354200 - 2 29.056588 0.02579700 - 3 15.309371 0.04726000 - 4 8.066220 0.07559400 - 5 4.249940 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-0.07716500 - 6 10.717338 0.21018700 - 7 5.194187 0.55436900 - 8 2.517377 0.35907000 - 9 1.220054 0.04076900 - 10 0.591302 0.00508700 - 11 0.286576 -0.00064400 - 12 0.138890 0.00053300 -S 12 - 1 400.805381 0.00001900 - 2 194.251428 0.00011400 - 3 94.144487 -0.00869300 - 4 45.627384 0.06117500 - 5 22.113437 0.02679200 - 6 10.717338 -0.07778000 - 7 5.194187 -0.29074700 - 8 2.517377 -0.32003600 - 9 1.220054 0.12393300 - 10 0.591302 0.53916300 - 11 0.286576 0.45626000 - 12 0.138890 0.13189200 -S 1 - 1 2.177793 1.00000000 -S 1 - 1 0.961128 1.00000000 -S 1 - 1 0.424176 1.00000000 -S 1 - 1 0.187202 1.00000000 -S 1 - 1 0.093601 1.00000000 -P 12 - 1 71.845693 0.01423900 - 2 38.318786 0.10317800 - 3 20.437263 0.18518400 - 4 10.900182 0.27635700 - 5 5.813595 0.31813000 - 6 3.100671 0.21149400 - 7 1.653738 0.06192600 - 8 0.882019 0.00582100 - 9 0.470423 0.00083800 - 10 0.250899 -0.00004700 - 11 0.133817 0.00007700 - 12 0.071371 -0.00001800 -P 12 - 1 71.845693 0.00414500 - 2 38.318786 0.02880000 - 3 20.437263 0.05191600 - 4 10.900182 0.08435600 - 5 5.813595 0.10330300 - 6 3.100671 0.05976300 - 7 1.653738 -0.09852400 - 8 0.882019 -0.27287100 - 9 0.470423 -0.34211200 - 10 0.250899 -0.28931700 - 11 0.133817 -0.14332900 - 12 0.071371 -0.03249500 -P 1 - 1 1.813964 1.00000000 -P 1 - 1 0.720627 1.00000000 -P 1 - 1 0.286281 1.00000000 -P 1 - 1 0.113730 1.00000000 -P 1 - 1 0.056865 1.00000000 -D 1 - 1 4.461278 1.00000000 -D 1 - 1 1.806317 1.00000000 -D 1 - 1 0.731356 1.00000000 -D 1 - 1 0.296117 1.00000000 -D 1 - 1 0.148059 1.00000000 -F 1 - 1 1.631455 1.00000000 -F 1 - 1 0.816712 1.00000000 -F 1 - 1 0.408849 1.00000000 -F 1 - 1 0.204425 1.00000000 -G 1 - 1 1.531056 1.00000000 -G 1 - 1 0.655852 1.00000000 -G 1 - 1 0.327926 1.00000000 -H 1 - 1 1.257281 1.00000000 -H 1 - 1 0.628641 1.00000000 +CALCIUM +S 13 + 1 38.909972 0.00094450 + 2 20.573489 -0.01770900 + 3 10.878148 0.14349340 + 4 5.751777 -0.28035140 + 5 3.041228 -0.28847700 + 6 1.608037 0.17248640 + 7 0.850243 0.55290080 + 8 0.449563 0.46769880 + 9 0.237704 0.09929150 + 10 0.125685 0.00665130 + 11 0.066456 -0.00192570 + 12 0.035138 0.00096120 + 13 0.018579 -0.00024390 +S 13 + 1 38.909972 -0.00018310 + 2 20.573489 0.00425520 + 3 10.878148 -0.03727720 + 4 5.751777 0.07704740 + 5 3.041228 0.07822310 + 6 1.608037 -0.05175260 + 7 0.850243 -0.17462310 + 8 0.449563 -0.25326320 + 9 0.237704 -0.16061050 + 10 0.125685 0.12654760 + 11 0.066456 0.46487670 + 12 0.035138 0.47840060 + 13 0.018579 0.15642960 +P 12 + 1 31.519451 -0.00013110 + 2 15.831494 0.00581110 + 3 7.951795 -0.04461000 + 4 3.994003 -0.04239180 + 5 2.006096 0.18028850 + 6 1.007616 0.40747440 + 7 0.506102 0.38646720 + 8 0.254203 0.15452190 + 9 0.127681 0.01706770 + 10 0.064131 0.00315970 + 11 0.032211 -0.00022470 + 12 0.016179 0.00016830 +P 12 + 1 31.519451 0.00002060 + 2 15.831494 -0.00124550 + 3 7.951795 0.01011140 + 4 3.994003 0.00894270 + 5 2.006096 -0.04458680 + 6 1.007616 -0.09627520 + 7 0.506102 -0.11300730 + 8 0.254203 -0.06533320 + 9 0.127681 0.14680910 + 10 0.064131 0.44119800 + 11 0.032211 0.42763180 + 12 0.016179 0.12519670 +D 11 + 1 28.997930 0.00227830 + 2 13.712713 0.01197270 + 3 6.484549 0.02273230 + 4 3.066452 0.06997740 + 5 1.450082 0.12588700 + 6 0.685723 0.17597110 + 7 0.324269 0.20962750 + 8 0.153342 0.25661550 + 9 0.072513 0.28874140 + 10 0.034291 0.22477940 + 11 0.016216 0.08294810 +S 1 + 1 7.012966 1.00000000 +S 1 + 1 4.484960 1.00000000 +S 1 + 1 2.868240 1.00000000 +S 1 + 1 1.834308 1.00000000 +S 1 + 1 1.173084 1.00000000 +S 1 + 1 0.327434 1.00000000 +S 1 + 1 0.142435 1.00000000 +S 1 + 1 0.079140 1.00000000 +S 1 + 1 0.037693 1.00000000 +S 1 + 1 0.018160 1.00000000 +S 1 + 1 0.006500 1.00000000 +P 1 + 1 7.065700 1.00000000 +P 1 + 1 4.206360 1.00000000 +P 1 + 1 2.504134 1.00000000 +P 1 + 1 1.490764 1.00000000 +P 1 + 1 0.887483 1.00000000 +P 1 + 1 0.467685 1.00000000 +P 1 + 1 0.233432 1.00000000 +P 1 + 1 0.093217 1.00000000 +P 1 + 1 0.041977 1.00000000 +P 1 + 1 0.018692 1.00000000 +P 1 + 1 0.004800 1.00000000 +D 1 + 1 3.644940 1.00000000 +D 1 + 1 2.350849 1.00000000 +D 1 + 1 1.516209 1.00000000 +D 1 + 1 0.977898 1.00000000 +D 1 + 1 0.502634 1.00000000 +D 1 + 1 0.189583 1.00000000 +D 1 + 1 0.070604 1.00000000 +D 1 + 1 0.025792 1.00000000 +D 1 + 1 0.004100 1.00000000 +F 1 + 1 3.578437 1.00000000 +F 1 + 1 2.436365 1.00000000 +F 1 + 1 1.658789 1.00000000 +F 1 + 1 0.736000 1.00000000 +F 1 + 1 0.247100 1.00000000 +F 1 + 1 0.083000 1.00000000 +F 1 + 1 0.027700 1.00000000 +G 1 + 1 2.548467 1.00000000 +G 1 + 1 1.178412 1.00000000 +G 1 + 1 0.290200 1.00000000 +G 1 + 1 0.096300 1.00000000 +G 1 + 1 0.032200 1.00000000 +H 1 + 1 2.041245 1.00000000 +H 1 + 1 0.278500 1.00000000 +H 1 + 1 0.057600 1.00000000 SCANDIUM S 13 @@ -1102,6 +587,26 @@ I 1 1 0.473293 1.00000000 I 1 1 2.384691 1.00000000 +S 1 + 1 2.579792 1.00000000 +S 1 + 1 3.907301 1.00000000 +P 1 + 1 1.149806 1.00000000 +P 1 + 1 3.785409 1.00000000 +D 1 + 1 1.726661 1.00000000 +D 1 + 1 2.428497 1.00000000 +F 1 + 1 2.972618 1.00000000 +G 1 + 1 3.296772 1.00000000 +H 1 + 1 3.362914 1.00000000 +I 1 + 1 3.811252 1.00000000 TITANIUM S 13 @@ -1372,6 +877,26 @@ I 1 1 0.372799 1.00000000 I 1 1 0.927112 1.00000000 +S 1 + 1 1.915355 1.00000000 +S 1 + 1 2.432281 1.00000000 +P 1 + 1 1.303007 1.00000000 +P 1 + 1 4.835111 1.00000000 +D 1 + 1 2.162081 1.00000000 +D 1 + 1 2.864191 1.00000000 +F 1 + 1 2.480939 1.00000000 +G 1 + 1 3.647632 1.00000000 +H 1 + 1 3.922726 1.00000000 +I 1 + 1 3.318603 1.00000000 VANADIUM S 13 @@ -1642,6 +1167,24 @@ I 1 1 1.400000 1.00000000 I 1 1 3.121626 1.00000000 +S 1 + 1 1.067978 1.00000000 +S 1 + 1 2.245459 1.00000000 +P 1 + 1 3.214499 1.00000000 +P 1 + 1 4.992590 1.00000000 +D 1 + 1 2.938037 1.00000000 +D 1 + 1 3.250980 1.00000000 +F 1 + 1 3.099663 1.00000000 +G 1 + 1 3.704309 1.00000000 +H 1 + 1 4.527979 1.00000000 CHROMIUM S 13 @@ -1912,6 +1455,26 @@ I 1 1 0.795554 1.00000000 I 1 1 2.215288 1.00000000 +S 1 + 1 2.608286 1.00000000 +S 1 + 1 2.932133 1.00000000 +P 1 + 1 2.454580 1.00000000 +P 1 + 1 6.564440 1.00000000 +D 1 + 1 3.480000 1.00000000 +D 1 + 1 3.680000 1.00000000 +F 1 + 1 3.400884 1.00000000 +G 1 + 1 3.643357 1.00000000 +H 1 + 1 5.445699 1.00000000 +I 1 + 1 5.303781 1.00000000 MANGANESE S 13 @@ -2182,6 +1745,26 @@ I 1 1 0.991671 1.00000000 I 1 1 2.739666 1.00000000 +S 1 + 1 2.765370 1.00000000 +S 1 + 1 3.360928 1.00000000 +P 1 + 1 3.237914 1.00000000 +P 1 + 1 8.446458 1.00000000 +D 1 + 1 3.423194 1.00000000 +D 1 + 1 3.852065 1.00000000 +F 1 + 1 3.846371 1.00000000 +G 1 + 1 4.016496 1.00000000 +H 1 + 1 6.157810 1.00000000 +I 1 + 1 6.318422 1.00000000 IRON S 13 @@ -2452,6 +2035,26 @@ I 1 1 1.216055 1.00000000 I 1 1 3.182222 1.00000000 +S 1 + 1 3.373881 1.00000000 +S 1 + 1 3.436892 1.00000000 +P 1 + 1 3.524160 1.00000000 +P 1 + 1 8.838502 1.00000000 +D 1 + 1 5.400000 1.00000000 +D 1 + 1 5.600000 1.00000000 +F 1 + 1 4.252984 1.00000000 +G 1 + 1 4.726458 1.00000000 +H 1 + 1 7.008543 1.00000000 +I 1 + 1 7.110853 1.00000000 COBALT S 13 @@ -2722,6 +2325,26 @@ I 1 1 1.496090 1.00000000 I 1 1 3.729940 1.00000000 +S 1 + 1 3.680000 1.00000000 +S 1 + 1 3.880000 1.00000000 +P 1 + 1 3.681986 1.00000000 +P 1 + 1 9.697976 1.00000000 +D 1 + 1 5.810000 1.00000000 +D 1 + 1 6.010000 1.00000000 +F 1 + 1 4.713714 1.00000000 +G 1 + 1 5.402288 1.00000000 +H 1 + 1 7.646335 1.00000000 +I 1 + 1 8.139987 1.00000000 NICKEL S 13 @@ -2992,6 +2615,26 @@ I 1 1 1.786540 1.00000000 I 1 1 4.485842 1.00000000 +S 1 + 1 3.839643 1.00000000 +S 1 + 1 4.440328 1.00000000 +P 1 + 1 4.337090 1.00000000 +P 1 + 1 10.973202 1.00000000 +D 1 + 1 6.303000 1.00000000 +D 1 + 1 6.503304 1.00000000 +F 1 + 1 5.165757 1.00000000 +G 1 + 1 5.827115 1.00000000 +H 1 + 1 8.338379 1.00000000 +I 1 + 1 9.183271 1.00000000 COPPER S 13 @@ -3262,6 +2905,26 @@ I 1 1 2.085929 1.00000000 I 1 1 4.948534 1.00000000 +S 1 + 1 4.316988 1.00000000 +S 1 + 1 4.665175 1.00000000 +P 1 + 1 4.677219 1.00000000 +P 1 + 1 12.829139 1.00000000 +D 1 + 1 6.897553 1.00000000 +D 1 + 1 7.457725 1.00000000 +F 1 + 1 5.644965 1.00000000 +G 1 + 1 6.697349 1.00000000 +H 1 + 1 8.903307 1.00000000 +I 1 + 1 9.924175 1.00000000 ZINC S 13 @@ -3532,4 +3195,24 @@ I 1 1 2.439342 1.00000000 I 1 1 5.639501 1.00000000 +S 1 + 1 5.112162 1.00000000 +S 1 + 1 5.414352 1.00000000 +P 1 + 1 4.949443 1.00000000 +P 1 + 1 13.016090 1.00000000 +D 1 + 1 7.377237 1.00000000 +D 1 + 1 8.775120 1.00000000 +F 1 + 1 6.326622 1.00000000 +G 1 + 1 7.599484 1.00000000 +H 1 + 1 9.972769 1.00000000 +I 1 + 1 11.154097 1.00000000 diff --git a/data/basis/aug-cc-pvdz_ecp_ncsu b/data/basis/aug-cc-pcvdz_ecp_ccecp similarity index 71% rename from data/basis/aug-cc-pvdz_ecp_ncsu rename to data/basis/aug-cc-pcvdz_ecp_ccecp index 9c1d4dfc..86aa5fd9 100644 --- a/data/basis/aug-cc-pvdz_ecp_ncsu +++ b/data/basis/aug-cc-pcvdz_ecp_ccecp @@ -1,519 +1,190 @@ -HYDROGEN -S 8 - 1 23.843185 0.00411490 - 2 10.212443 0.01046440 - 3 4.374164 0.02801110 - 4 1.873529 0.07588620 - 5 0.802465 0.18210620 - 6 0.343709 0.34852140 - 7 0.147217 0.37823130 - 8 0.063055 0.11642410 +POTASSIUM +S 13 + 1 33.190598 0.00093460 + 2 17.266513 -0.01746080 + 3 8.982438 0.15299840 + 4 4.672871 -0.34050680 + 5 2.430935 -0.22863440 + 6 1.264628 0.22672980 + 7 0.657889 0.54910420 + 8 0.342249 0.42310450 + 9 0.178046 0.09104080 + 10 0.092623 0.00345520 + 11 0.048185 -0.00028370 + 12 0.025067 0.00055460 + 13 0.013040 0.00000310 +S 13 + 1 33.190598 -0.00013550 + 2 17.266513 0.00327580 + 3 8.982438 -0.03127550 + 4 4.672871 0.07304500 + 5 2.430935 0.04905170 + 6 1.264628 -0.05320270 + 7 0.657889 -0.13678160 + 8 0.342249 -0.16629980 + 9 0.178046 -0.15469740 + 10 0.092623 0.00178980 + 11 0.048185 0.40887000 + 12 0.025067 0.56715150 + 13 0.013040 0.18420760 +P 12 + 1 25.955983 0.00005310 + 2 12.863527 0.00359740 + 3 6.375036 -0.04058580 + 4 3.159405 -0.04220760 + 5 1.565770 0.20965770 + 6 0.775980 0.39509450 + 7 0.384568 0.37504360 + 8 0.190588 0.15682480 + 9 0.094453 0.01966940 + 10 0.046810 0.00125380 + 11 0.023199 0.00029050 + 12 0.011497 -0.00000980 +P 12 + 1 25.955983 -0.00001130 + 2 12.863527 -0.00050130 + 3 6.375036 0.00601080 + 4 3.159405 0.00570550 + 5 1.565770 -0.03288980 + 6 0.775980 -0.05912520 + 7 0.384568 -0.06798030 + 8 0.190588 -0.04852530 + 9 0.094453 0.02182800 + 10 0.046810 0.27827650 + 11 0.023199 0.48640440 + 12 0.011497 0.31832720 +D 11 + 1 25.002828 0.00002860 + 2 10.959775 -0.00030190 + 3 4.804124 0.00482980 + 4 2.105846 0.01402200 + 5 0.923080 0.02589140 + 6 0.404624 0.03605440 + 7 0.177364 0.04862730 + 8 0.077746 0.10242950 + 9 0.034079 0.28114010 + 10 0.014938 0.51238900 + 11 0.006548 0.25265610 S 1 - 1 0.040680 1.00000000 + 1 0.910504 1.00000000 S 1 - 1 0.139013 1.00000000 + 1 0.538624 1.00000000 +S 1 + 1 0.051786 1.00000000 +S 1 + 1 0.019252 1.00000000 +S 1 + 1 0.009626 1.00000000 P 1 - 1 0.166430 1.00000000 + 1 0.479550 1.00000000 P 1 - 1 0.740212 1.00000000 + 1 0.234482 1.00000000 +P 1 + 1 0.027763 1.00000000 +P 1 + 1 0.012100 1.00000000 +P 1 + 1 0.006050 1.00000000 +D 1 + 1 1.034207 1.00000000 +D 1 + 1 0.013386 1.00000000 +D 1 + 1 0.006693 1.00000000 -SODIUM -S 12 - 1 50.364926 -0.00144900 - 2 24.480199 -0.00059000 - 3 11.898760 -0.11881800 - 4 5.783470 -0.01085600 - 5 2.811093 0.25078300 - 6 1.366350 0.44727600 - 7 0.664123 0.34725400 - 8 0.322801 0.08065200 - 9 0.156900 0.00120800 - 10 0.076262 0.00040900 - 11 0.037068 0.00011200 - 12 0.018017 0.00007200 -S 12 - 1 50.364926 0.00021200 - 2 24.480199 0.00037900 - 3 11.898760 0.01958200 - 4 5.783470 0.00062300 - 5 2.811093 -0.04578100 - 6 1.366350 -0.08872800 - 7 0.664123 -0.11295200 - 8 0.322801 -0.10839600 - 9 0.156900 0.00990100 - 10 0.076262 0.35541800 - 11 0.037068 0.56145100 - 12 0.018017 0.19899800 -S 1 - 1 0.073591 1.00000000 -S 1 - 1 0.036796 1.00000000 -P 12 - 1 77.769943 0.00005400 - 2 42.060816 -0.00001600 - 3 22.748020 0.01257100 - 4 12.302957 0.07960100 - 5 6.653887 0.14044200 - 6 3.598664 0.21214100 - 7 1.946289 0.26179900 - 8 1.052624 0.25582000 - 9 0.569297 0.18035900 - 10 0.307897 0.07216500 - 11 0.166522 0.01066300 - 12 0.090061 0.00153800 -P 12 - 1 77.769943 -0.00065600 - 2 42.060816 0.00313700 - 3 22.748020 -0.01100400 - 4 12.302957 0.00937600 - 5 6.653887 -0.06647900 - 6 3.598664 0.05895900 - 7 1.946289 -0.22105000 - 8 1.052624 0.30349100 - 9 0.569297 -0.67170500 - 10 0.307897 1.06436000 - 11 0.166522 -1.53048900 - 12 0.090061 1.84316700 -P 1 - 1 0.063647 1.00000000 -P 1 - 1 0.031823 1.00000000 -D 1 - 1 0.093145 1.00000000 -D 1 - 1 0.046573 1.00000000 - -MAGNESIUM -S 12 - 1 63.931893 -0.00079400 - 2 31.602596 0.00747900 - 3 15.621687 -0.13624600 - 4 7.722059 -0.03203300 - 5 3.817142 0.21682300 - 6 1.886877 0.45136400 - 7 0.932714 0.37759900 - 8 0.461056 0.09431900 - 9 0.227908 0.00170300 - 10 0.112659 0.00048500 - 11 0.055689 -0.00015100 - 12 0.027528 0.00003100 -S 12 - 1 63.931893 0.00010600 - 2 31.602596 -0.00108600 - 3 15.621687 0.02867600 - 4 7.722059 0.00578100 - 5 3.817142 -0.05065300 - 6 1.886877 -0.11687700 - 7 0.932714 -0.16512100 - 8 0.461056 -0.11801600 - 9 0.227908 0.10836500 - 10 0.112659 0.41475500 - 11 0.055689 0.47763300 - 12 0.027528 0.17347600 -S 1 - 1 0.041150 1.00000000 -S 1 - 1 0.020575 1.00000000 -P 12 - 1 28.231094 0.01131700 - 2 14.891993 0.08703900 - 3 7.855575 0.16268300 - 4 4.143841 0.24138600 - 5 2.185889 0.29006400 - 6 1.153064 0.25299100 - 7 0.608245 0.13309700 - 8 0.320851 0.02894100 - 9 0.169250 0.00320900 - 10 0.089280 0.00026800 - 11 0.047095 0.00025700 - 12 0.024843 -0.00003700 -P 12 - 1 28.231094 -0.00182200 - 2 14.891993 -0.01360300 - 3 7.855575 -0.02570000 - 4 4.143841 -0.03907600 - 5 2.185889 -0.04877900 - 6 1.153064 -0.04599000 - 7 0.608245 -0.03165800 - 8 0.320851 0.04917800 - 9 0.169250 0.18690900 - 10 0.089280 0.37939600 - 11 0.047095 0.33543100 - 12 0.024843 0.18405800 -P 1 - 1 0.038365 1.00000000 -P 1 - 1 0.019183 1.00000000 -D 1 - 1 0.196017 1.00000000 -D 1 - 1 0.098008 1.00000000 - -ALUMINUM -S 12 - 1 78.990577 -0.00048100 - 2 39.484884 0.01309500 - 3 19.737241 -0.14615300 - 4 9.866021 -0.04520600 - 5 4.931711 0.19070800 - 6 2.465206 0.45320700 - 7 1.232278 0.39882400 - 8 0.615977 0.10364800 - 9 0.307907 0.00224700 - 10 0.153913 0.00079000 - 11 0.076936 -0.00014000 - 12 0.038458 0.00006400 -S 12 - 1 78.990577 0.00002400 - 2 39.484884 -0.00262700 - 3 19.737241 0.03694800 - 4 9.866021 0.01070500 - 5 4.931711 -0.05334200 - 6 2.465206 -0.14418800 - 7 1.232278 -0.21396900 - 8 0.615977 -0.12558500 - 9 0.307907 0.19397000 - 10 0.153913 0.48467400 - 11 0.076936 0.41941400 - 12 0.038458 0.11043000 -S 1 - 1 0.062950 1.00000000 -S 1 - 1 0.030399 1.00000000 -P 12 - 1 33.993368 0.01190800 - 2 17.617051 0.09748500 - 3 9.130030 0.18047400 - 4 4.731635 0.26552200 - 5 2.452168 0.30797700 - 6 1.270835 0.23506100 - 7 0.658610 0.08963100 - 8 0.341324 0.01108300 - 9 0.176891 0.00157700 - 10 0.091674 0.00000700 - 11 0.047510 0.00021500 - 12 0.024622 -0.00002200 -P 12 - 1 33.993368 -0.00218300 - 2 17.617051 -0.01736200 - 3 9.130030 -0.03229200 - 4 4.731635 -0.04981000 - 5 2.452168 -0.05992600 - 6 1.270835 -0.05255300 - 7 0.658610 0.00198900 - 8 0.341324 0.13005200 - 9 0.176891 0.28008900 - 10 0.091674 0.37433900 - 11 0.047510 0.27285700 - 12 0.024622 0.08514500 -P 1 - 1 0.053015 1.00000000 -P 1 - 1 0.014456 1.00000000 -D 1 - 1 0.189387 1.00000000 -D 1 - 1 0.053602 1.00000000 - -SILICON -S 12 - 1 96.651837 -0.00044000 - 2 48.652547 0.01867100 - 3 24.490692 -0.15435300 - 4 12.328111 -0.05773800 - 5 6.205717 0.16808700 - 6 3.123831 0.45342800 - 7 1.572472 0.41767500 - 8 0.791550 0.11190100 - 9 0.398450 0.00333700 - 10 0.200572 0.00099500 - 11 0.100964 -0.00003800 - 12 0.050823 0.00006900 -S 12 - 1 96.651837 -0.00000400 - 2 48.652547 -0.00442100 - 3 24.490692 0.04336200 - 4 12.328111 0.01585300 - 5 6.205717 -0.05170600 - 6 3.123831 -0.16289500 - 7 1.572472 -0.25021800 - 8 0.791550 -0.12421600 - 9 0.398450 0.24632500 - 10 0.200572 0.50589900 - 11 0.100964 0.38631400 - 12 0.050823 0.08770100 -S 1 - 1 0.086279 1.00000000 -S 1 - 1 0.052598 1.00000000 -P 12 - 1 40.315996 0.01293800 - 2 21.171265 0.09812900 - 3 11.117733 0.17932400 - 4 5.838290 0.26388600 - 5 3.065879 0.30927200 - 6 1.609995 0.23274800 - 7 0.845462 0.08590000 - 8 0.443980 0.01026000 - 9 0.233149 0.00156000 - 10 0.122434 -0.00000300 - 11 0.064294 0.00023200 - 12 0.033763 -0.00002300 -P 12 - 1 40.315996 0.00283300 - 2 21.171265 0.02086900 - 3 11.117733 0.03823600 - 4 5.838290 0.05967900 - 5 3.065879 0.07277600 - 6 1.609995 0.06112900 - 7 0.845462 -0.01677600 - 8 0.443980 -0.17225900 - 9 0.233149 -0.32119600 - 10 0.122434 -0.36282800 - 11 0.064294 -0.22078900 - 12 0.033763 -0.05515200 -P 1 - 1 0.079370 1.00000000 -P 1 - 1 0.025699 1.00000000 -D 1 - 1 0.274454 1.00000000 -D 1 - 1 0.082112 1.00000000 - -PHOSPHORUS -S 12 - 1 269.443884 0.00005500 - 2 127.601401 -0.00062400 - 3 60.428603 0.01940000 - 4 28.617367 -0.16550900 - 5 13.552418 -0.05426500 - 6 6.418062 0.25444000 - 7 3.039422 0.54966100 - 8 1.439389 0.32228500 - 9 0.681656 0.02663200 - 10 0.322814 0.00420300 - 11 0.152876 -0.00123300 - 12 0.072398 0.00049700 -S 12 - 1 269.443884 0.00001800 - 2 127.601401 -0.00002600 - 3 60.428603 -0.00493300 - 4 28.617367 0.05012000 - 5 13.552418 0.01580100 - 6 6.418062 -0.08446300 - 7 3.039422 -0.24674200 - 8 1.439389 -0.27632600 - 9 0.681656 0.10027400 - 10 0.322814 0.51720100 - 11 0.152876 0.47975800 - 12 0.072398 0.12409900 -S 1 - 1 0.111116 1.00000000 -S 1 - 1 0.070425 1.00000000 -P 12 - 1 48.154282 0.01288400 - 2 25.406431 0.09709500 - 3 13.404555 0.17821500 - 4 7.072308 0.26596400 - 5 3.731384 0.31293300 - 6 1.968696 0.23068600 - 7 1.038693 0.08048900 - 8 0.548020 0.00908500 - 9 0.289138 0.00124800 - 10 0.152550 -0.00006600 - 11 0.080486 0.00012900 - 12 0.042465 -0.00002900 -P 12 - 1 48.154282 -0.00315200 - 2 25.406431 -0.02300600 - 3 13.404555 -0.04239800 - 4 7.072308 -0.06747700 - 5 3.731384 -0.08295200 - 6 1.968696 -0.06602600 - 7 1.038693 0.03446800 - 8 0.548020 0.20901800 - 9 0.289138 0.34717900 - 10 0.152550 0.34480600 - 11 0.080486 0.18173100 - 12 0.042465 0.03664900 -P 1 - 1 0.110006 1.00000000 -P 1 - 1 0.032651 1.00000000 -D 1 - 1 0.373518 1.00000000 -D 1 - 1 0.111363 1.00000000 - -SULFUR -S 12 - 1 306.317903 0.00006400 - 2 146.602801 -0.00078500 - 3 70.163647 0.02247100 - 4 33.580104 -0.16987100 - 5 16.071334 -0.06189700 - 6 7.691691 0.24003900 - 7 3.681219 0.55164900 - 8 1.761820 0.33438600 - 9 0.843202 0.03132300 - 10 0.403554 0.00443600 - 11 0.193140 -0.00101500 - 12 0.092436 0.00050700 -S 12 - 1 306.317903 0.00002100 - 2 146.602801 -0.00000400 - 3 70.163647 -0.00611900 - 4 33.580104 0.05447100 - 5 16.071334 0.01934400 - 6 7.691691 -0.08383900 - 7 3.681219 -0.26532200 - 8 1.761820 -0.29306500 - 9 0.843202 0.11373000 - 10 0.403554 0.52928200 - 11 0.193140 0.46625400 - 12 0.092436 0.12580000 -S 1 - 1 0.138193 1.00000000 -S 1 - 1 0.091639 1.00000000 -P 12 - 1 55.148271 0.01344700 - 2 29.056588 0.10167000 - 3 15.309371 0.18519200 - 4 8.066220 0.27583600 - 5 4.249940 0.31707300 - 6 2.239213 0.21706600 - 7 1.179799 0.06576500 - 8 0.621614 0.00651700 - 9 0.327517 0.00111100 - 10 0.172562 0.00022200 - 11 0.090920 0.00018100 - 12 0.047904 0.00000800 -P 12 - 1 55.148271 0.00354200 - 2 29.056588 0.02579700 - 3 15.309371 0.04726000 - 4 8.066220 0.07559400 - 5 4.249940 0.09198000 - 6 2.239213 0.06206700 - 7 1.179799 -0.07125300 - 8 0.621614 -0.25020600 - 9 0.327517 -0.34929500 - 10 0.172562 -0.31270000 - 11 0.090920 -0.15589800 - 12 0.047904 -0.03041800 -P 1 - 1 0.132347 1.00000000 -P 1 - 1 0.043576 1.00000000 -D 1 - 1 0.480399 1.00000000 -D 1 - 1 0.145431 1.00000000 - -CHLORINE -S 10 - 1 15.583847 0.002501 - 2 8.858485 -0.010046 - 3 5.035519 0.085810 - 4 2.862391 -0.290136 - 5 1.627098 -0.140314 - 6 0.924908 0.146839 - 7 0.525755 0.392484 - 8 0.298860 0.425061 - 9 0.169884 0.227195 - 10 0.096569 0.059828 -S 1 - 1 0.648040 1.000000 -S 1 - 1 0.151979 1.000000 -P 10 - 1 7.682894 -0.004609 - 2 4.507558 -0.001798 - 3 2.644587 -0.068614 - 4 1.551581 0.062352 - 5 0.910313 0.166337 - 6 0.534081 0.282292 - 7 0.313346 0.275967 - 8 0.183840 0.241328 - 9 0.107859 0.110223 - 10 0.063281 0.040289 -P 1 - 1 0.633351 1.000000 -P 1 - 1 0.405005 1.000000 -D 1 - 1 0.633222 1.000000 -D 1 - 1 0.211734 1.000000 - -ARGON -S 12 - 1 400.805381 0.00009200 - 2 194.251428 -0.00125400 - 3 94.144487 0.02887900 - 4 45.627384 -0.17710600 - 5 22.113437 -0.07716500 - 6 10.717338 0.21018700 - 7 5.194187 0.55436900 - 8 2.517377 0.35907000 - 9 1.220054 0.04076900 - 10 0.591302 0.00508700 - 11 0.286576 -0.00064400 - 12 0.138890 0.00053300 -S 12 - 1 400.805381 0.00001900 - 2 194.251428 0.00011400 - 3 94.144487 -0.00869300 - 4 45.627384 0.06117500 - 5 22.113437 0.02679200 - 6 10.717338 -0.07778000 - 7 5.194187 -0.29074700 - 8 2.517377 -0.32003600 - 9 1.220054 0.12393300 - 10 0.591302 0.53916300 - 11 0.286576 0.45626000 - 12 0.138890 0.13189200 -S 1 - 1 0.200844 1.00000000 -S 1 - 1 0.100422 1.00000000 -P 12 - 1 71.845693 0.01423900 - 2 38.318786 0.10317800 - 3 20.437263 0.18518400 - 4 10.900182 0.27635700 - 5 5.813595 0.31813000 - 6 3.100671 0.21149400 - 7 1.653738 0.06192600 - 8 0.882019 0.00582100 - 9 0.470423 0.00083800 - 10 0.250899 -0.00004700 - 11 0.133817 0.00007700 - 12 0.071371 -0.00001800 -P 12 - 1 71.845693 0.00414500 - 2 38.318786 0.02880000 - 3 20.437263 0.05191600 - 4 10.900182 0.08435600 - 5 5.813595 0.10330300 - 6 3.100671 0.05976300 - 7 1.653738 -0.09852400 - 8 0.882019 -0.27287100 - 9 0.470423 -0.34211200 - 10 0.250899 -0.28931700 - 11 0.133817 -0.14332900 - 12 0.071371 -0.03249500 -P 1 - 1 0.205249 1.00000000 -P 1 - 1 0.102624 1.00000000 -D 1 - 1 0.745011 1.00000000 -D 1 - 1 0.372505 1.00000000 +CALCIUM +S 13 + 1 38.909972 0.00094450 + 2 20.573489 -0.01770900 + 3 10.878148 0.14349340 + 4 5.751777 -0.28035140 + 5 3.041228 -0.28847700 + 6 1.608037 0.17248640 + 7 0.850243 0.55290080 + 8 0.449563 0.46769880 + 9 0.237704 0.09929150 + 10 0.125685 0.00665130 + 11 0.066456 -0.00192570 + 12 0.035138 0.00096120 + 13 0.018579 -0.00024390 +S 13 + 1 38.909972 -0.00018310 + 2 20.573489 0.00425520 + 3 10.878148 -0.03727720 + 4 5.751777 0.07704740 + 5 3.041228 0.07822310 + 6 1.608037 -0.05175260 + 7 0.850243 -0.17462310 + 8 0.449563 -0.25326320 + 9 0.237704 -0.16061050 + 10 0.125685 0.12654760 + 11 0.066456 0.46487670 + 12 0.035138 0.47840060 + 13 0.018579 0.15642960 +P 12 + 1 31.519451 -0.00013110 + 2 15.831494 0.00581110 + 3 7.951795 -0.04461000 + 4 3.994003 -0.04239180 + 5 2.006096 0.18028850 + 6 1.007616 0.40747440 + 7 0.506102 0.38646720 + 8 0.254203 0.15452190 + 9 0.127681 0.01706770 + 10 0.064131 0.00315970 + 11 0.032211 -0.00022470 + 12 0.016179 0.00016830 +P 12 + 1 31.519451 0.00002060 + 2 15.831494 -0.00124550 + 3 7.951795 0.01011140 + 4 3.994003 0.00894270 + 5 2.006096 -0.04458680 + 6 1.007616 -0.09627520 + 7 0.506102 -0.11300730 + 8 0.254203 -0.06533320 + 9 0.127681 0.14680910 + 10 0.064131 0.44119800 + 11 0.032211 0.42763180 + 12 0.016179 0.12519670 +D 11 + 1 28.997930 0.00227830 + 2 13.712713 0.01197270 + 3 6.484549 0.02273230 + 4 3.066452 0.06997740 + 5 1.450082 0.12588700 + 6 0.685723 0.17597110 + 7 0.324269 0.20962750 + 8 0.153342 0.25661550 + 9 0.072513 0.28874140 + 10 0.034291 0.22477940 + 11 0.016216 0.08294810 +S 1 + 1 1.383790 1.00000000 +S 1 + 1 0.701508 1.00000000 +S 1 + 1 0.066369 1.00000000 +S 1 + 1 0.026432 1.00000000 +S 1 + 1 0.006700 1.00000000 +P 1 + 1 0.563426 1.00000000 +P 1 + 1 0.261483 1.00000000 +P 1 + 1 0.076223 1.00000000 +P 1 + 1 0.027633 1.00000000 +P 1 + 1 0.005400 1.00000000 +D 1 + 1 1.493098 1.00000000 +D 1 + 1 0.050522 1.00000000 +D 1 + 1 0.008800 1.00000000 SCANDIUM S 13 @@ -640,6 +311,20 @@ F 1 1 0.083742 1.00000000 F 1 1 0.280673 1.00000000 +S 1 + 1 0.531583 1.00000000 +S 1 + 1 2.006315 1.00000000 +P 1 + 1 0.608728 1.00000000 +P 1 + 1 2.759507 1.00000000 +D 1 + 1 1.412796 1.00000000 +D 1 + 1 4.010741 1.00000000 +F 1 + 1 1.670187 1.00000000 TITANIUM S 13 @@ -766,6 +451,20 @@ F 1 1 0.146931 1.00000000 F 1 1 0.499717 1.00000000 +S 1 + 1 0.591537 1.00000000 +S 1 + 1 2.205011 1.00000000 +P 1 + 1 0.675360 1.00000000 +P 1 + 1 3.138882 1.00000000 +D 1 + 1 1.759833 1.00000000 +D 1 + 1 5.086016 1.00000000 +F 1 + 1 2.117563 1.00000000 VANADIUM S 13 @@ -892,6 +591,20 @@ F 1 1 0.308388 1.00000000 F 1 1 1.138450 1.00000000 +S 1 + 1 0.736615 1.00000000 +S 1 + 1 2.619861 1.00000000 +P 1 + 1 0.973954 1.00000000 +P 1 + 1 4.004062 1.00000000 +D 1 + 1 0.749306 1.00000000 +D 1 + 1 1.799378 1.00000000 +F 1 + 1 3.352552 1.00000000 CHROMIUM S 13 @@ -1018,6 +731,20 @@ F 1 1 0.311720 1.00000000 F 1 1 1.112997 1.00000000 +S 1 + 1 0.734112 1.00000000 +S 1 + 1 2.811823 1.00000000 +P 1 + 1 0.851456 1.00000000 +P 1 + 1 3.937167 1.00000000 +D 1 + 1 0.845872 1.00000000 +D 1 + 1 2.147155 1.00000000 +F 1 + 1 3.530639 1.00000000 MANGANESE S 13 @@ -1144,6 +871,20 @@ F 1 1 0.373591 1.00000000 F 1 1 1.357898 1.00000000 +S 1 + 1 0.832852 1.00000000 +S 1 + 1 3.133156 1.00000000 +P 1 + 1 1.020743 1.00000000 +P 1 + 1 4.582593 1.00000000 +D 1 + 1 0.985022 1.00000000 +D 1 + 1 2.435684 1.00000000 +F 1 + 1 4.198704 1.00000000 IRON S 13 @@ -1270,6 +1011,20 @@ F 1 1 0.463696 1.00000000 F 1 1 1.696126 1.00000000 +S 1 + 1 0.909741 1.00000000 +S 1 + 1 3.519995 1.00000000 +P 1 + 1 1.151345 1.00000000 +P 1 + 1 5.187368 1.00000000 +D 1 + 1 1.172100 1.00000000 +D 1 + 1 2.828034 1.00000000 +F 1 + 1 5.078925 1.00000000 COBALT S 13 @@ -1396,6 +1151,20 @@ F 1 1 0.557444 1.00000000 F 1 1 2.012568 1.00000000 +S 1 + 1 1.010269 1.00000000 +S 1 + 1 3.893671 1.00000000 +P 1 + 1 1.270490 1.00000000 +P 1 + 1 5.677091 1.00000000 +D 1 + 1 1.291245 1.00000000 +D 1 + 1 3.118104 1.00000000 +F 1 + 1 5.891548 1.00000000 NICKEL S 13 @@ -1522,7 +1291,21 @@ F 1 1 0.650562 1.00000000 F 1 1 2.317543 1.00000000 - +S 1 + 1 1.099912 1.00000000 +S 1 + 1 4.266474 1.00000000 +P 1 + 1 1.398024 1.00000000 +P 1 + 1 6.294441 1.00000000 +D 1 + 1 1.406397 1.00000000 +D 1 + 1 3.410393 1.00000000 +F 1 + 1 6.722827 1.00000000 + COPPER S 13 1 104.471138 0.00074100 @@ -1648,6 +1431,20 @@ F 1 1 0.771675 1.00000000 F 1 1 2.739578 1.00000000 +S 1 + 1 1.218913 1.00000000 +S 1 + 1 4.750059 1.00000000 +P 1 + 1 1.551117 1.00000000 +P 1 + 1 6.973554 1.00000000 +D 1 + 1 1.873424 1.00000000 +D 1 + 1 4.248371 1.00000000 +F 1 + 1 6.750816 1.00000000 ZINC S 13 @@ -1774,4 +1571,18 @@ F 1 1 0.893402 1.00000000 F 1 1 3.171936 1.00000000 +S 1 + 1 1.375940 1.00000000 +S 1 + 1 5.098898 1.00000000 +P 1 + 1 1.706665 1.00000000 +P 1 + 1 7.892989 1.00000000 +D 1 + 1 2.029918 1.00000000 +D 1 + 1 4.655140 1.00000000 +F 1 + 1 8.867564 1.00000000 diff --git a/data/basis/aug-cc-pvqz_ecp_ncsu b/data/basis/aug-cc-pcvqz_ecp_ccecp similarity index 77% rename from data/basis/aug-cc-pvqz_ecp_ncsu rename to data/basis/aug-cc-pcvqz_ecp_ccecp index f55577aa..677b000b 100644 --- a/data/basis/aug-cc-pvqz_ecp_ncsu +++ b/data/basis/aug-cc-pcvqz_ecp_ccecp @@ -1,713 +1,270 @@ -HYDROGEN -S 8 - 1 23.843185 0.00411490 - 2 10.212443 0.01046440 - 3 4.374164 0.02801110 - 4 1.873529 0.07588620 - 5 0.802465 0.18210620 - 6 0.343709 0.34852140 - 7 0.147217 0.37823130 - 8 0.063055 0.11642410 +POTASSIUM +S 13 + 1 33.190598 0.00093460 + 2 17.266513 -0.01746080 + 3 8.982438 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0.09929150 + 10 0.125685 0.00665130 + 11 0.066456 -0.00192570 + 12 0.035138 0.00096120 + 13 0.018579 -0.00024390 +S 13 + 1 38.909972 -0.00018310 + 2 20.573489 0.00425520 + 3 10.878148 -0.03727720 + 4 5.751777 0.07704740 + 5 3.041228 0.07822310 + 6 1.608037 -0.05175260 + 7 0.850243 -0.17462310 + 8 0.449563 -0.25326320 + 9 0.237704 -0.16061050 + 10 0.125685 0.12654760 + 11 0.066456 0.46487670 + 12 0.035138 0.47840060 + 13 0.018579 0.15642960 +P 12 + 1 31.519451 -0.00013110 + 2 15.831494 0.00581110 + 3 7.951795 -0.04461000 + 4 3.994003 -0.04239180 + 5 2.006096 0.18028850 + 6 1.007616 0.40747440 + 7 0.506102 0.38646720 + 8 0.254203 0.15452190 + 9 0.127681 0.01706770 + 10 0.064131 0.00315970 + 11 0.032211 -0.00022470 + 12 0.016179 0.00016830 +P 12 + 1 31.519451 0.00002060 + 2 15.831494 -0.00124550 + 3 7.951795 0.01011140 + 4 3.994003 0.00894270 + 5 2.006096 -0.04458680 + 6 1.007616 -0.09627520 + 7 0.506102 -0.11300730 + 8 0.254203 -0.06533320 + 9 0.127681 0.14680910 + 10 0.064131 0.44119800 + 11 0.032211 0.42763180 + 12 0.016179 0.12519670 +D 11 + 1 28.997930 0.00227830 + 2 13.712713 0.01197270 + 3 6.484549 0.02273230 + 4 3.066452 0.06997740 + 5 1.450082 0.12588700 + 6 0.685723 0.17597110 + 7 0.324269 0.20962750 + 8 0.153342 0.25661550 + 9 0.072513 0.28874140 + 10 0.034291 0.22477940 + 11 0.016216 0.08294810 +S 1 + 1 4.502074 1.00000000 +S 1 + 1 2.275854 1.00000000 +S 1 + 1 1.150472 1.00000000 +S 1 + 1 0.581578 1.00000000 +S 1 + 1 0.299840 1.00000000 +S 1 + 1 0.087500 1.00000000 +S 1 + 1 0.042030 1.00000000 +S 1 + 1 0.019731 1.00000000 +S 1 + 1 0.007000 1.00000000 +P 1 + 1 3.909234 1.00000000 +P 1 + 1 2.021526 1.00000000 +P 1 + 1 1.045362 1.00000000 +P 1 + 1 0.540573 1.00000000 +P 1 + 1 0.228266 1.00000000 +P 1 + 1 0.092361 1.00000000 +P 1 + 1 0.041625 1.00000000 +P 1 + 1 0.018573 1.00000000 +P 1 + 1 0.004800 1.00000000 +D 1 + 1 2.531844 1.00000000 +D 1 + 1 1.361957 1.00000000 +D 1 + 1 0.732638 1.00000000 +D 1 + 1 0.267718 1.00000000 +D 1 + 1 0.091527 1.00000000 +D 1 + 1 0.030733 1.00000000 +D 1 + 1 0.006000 1.00000000 +F 1 + 1 2.643539 1.00000000 +F 1 + 1 1.288079 1.00000000 +F 1 + 1 0.501100 1.00000000 +F 1 + 1 0.116000 1.00000000 +F 1 + 1 0.025400 1.00000000 +G 1 + 1 1.638534 1.00000000 +G 1 + 1 0.143100 1.00000000 +G 1 + 1 0.046500 1.00000000 SCANDIUM S 13 @@ -928,6 +485,24 @@ H 1 1 0.472110 1.00000000 H 1 1 3.057835 1.00000000 +S 1 + 1 2.944740 1.00000000 +S 1 + 1 3.520437 1.00000000 +P 1 + 1 1.079934 1.00000000 +P 1 + 1 3.608023 1.00000000 +D 1 + 1 1.246811 1.00000000 +D 1 + 1 2.093727 1.00000000 +F 1 + 1 3.174444 1.00000000 +G 1 + 1 2.256684 1.00000000 +H 1 + 1 2.610600 1.00000000 TITANIUM S 13 @@ -1148,6 +723,24 @@ H 1 1 0.316183 1.00000000 H 1 1 0.848174 1.00000000 +S 1 + 1 1.523349 1.00000000 +S 1 + 1 1.707554 1.00000000 +P 1 + 1 1.270037 1.00000000 +P 1 + 1 4.415783 1.00000000 +D 1 + 1 1.527212 1.00000000 +D 1 + 1 2.503695 1.00000000 +F 1 + 1 3.304687 1.00000000 +G 1 + 1 3.520886 1.00000000 +H 1 + 1 2.900797 1.00000000 VANADIUM S 13 @@ -1368,6 +961,24 @@ H 1 1 0.913918 1.00000000 H 1 1 2.514905 1.00000000 +S 1 + 1 0.820525 1.00000000 +S 1 + 1 1.521457 1.00000000 +P 1 + 1 2.371806 1.00000000 +P 1 + 1 5.892088 1.00000000 +D 1 + 1 2.679882 1.00000000 +D 1 + 1 3.248775 1.00000000 +F 1 + 1 2.371670 1.00000000 +G 1 + 1 3.899112 1.00000000 +H 1 + 1 4.872470 1.00000000 CHROMIUM S 13 @@ -1588,6 +1199,24 @@ H 1 1 0.590356 1.00000000 H 1 1 1.706513 1.00000000 +S 1 + 1 1.569123 1.00000000 +S 1 + 1 2.404948 1.00000000 +P 1 + 1 1.704263 1.00000000 +P 1 + 1 5.834098 1.00000000 +D 1 + 1 2.459131 1.00000000 +D 1 + 1 3.320540 1.00000000 +F 1 + 1 2.544401 1.00000000 +G 1 + 1 5.007964 1.00000000 +H 1 + 1 4.457403 1.00000000 MANGANESE S 13 @@ -1808,7 +1437,26 @@ H 1 1 0.740197 1.00000000 H 1 1 2.093484 1.00000000 +S 1 + 1 1.916448 1.00000000 +S 1 + 1 2.807571 1.00000000 +P 1 + 1 2.153887 1.00000000 +P 1 + 1 7.123182 1.00000000 +D 1 + 1 3.346946 1.00000000 +D 1 + 1 3.910783 1.00000000 +F 1 + 1 2.949498 1.00000000 +G 1 + 1 5.760733 1.00000000 +H 1 + 1 5.267512 1.00000000 +IRON S 13 1 84.322332 0.00078500 2 44.203528 -0.01278100 @@ -2027,6 +1675,24 @@ H 1 1 0.886940 1.00000000 H 1 1 2.480792 1.00000000 +S 1 + 1 1.937918 1.00000000 +S 1 + 1 3.396351 1.00000000 +P 1 + 1 2.405611 1.00000000 +P 1 + 1 7.650382 1.00000000 +D 1 + 1 3.700729 1.00000000 +D 1 + 1 4.277366 1.00000000 +F 1 + 1 3.362783 1.00000000 +G 1 + 1 6.451713 1.00000000 +H 1 + 1 6.074060 1.00000000 COBALT S 13 @@ -2247,6 +1913,24 @@ H 1 1 1.061794 1.00000000 H 1 1 2.901601 1.00000000 +S 1 + 1 2.586299 1.00000000 +S 1 + 1 3.168493 1.00000000 +P 1 + 1 2.724786 1.00000000 +P 1 + 1 8.491665 1.00000000 +D 1 + 1 4.048276 1.00000000 +D 1 + 1 4.726625 1.00000000 +F 1 + 1 3.823826 1.00000000 +G 1 + 1 6.901363 1.00000000 +H 1 + 1 6.891833 1.00000000 NICKEL S 13 @@ -2467,6 +2151,24 @@ H 1 1 1.243132 1.00000000 H 1 1 3.361535 1.00000000 +S 1 + 1 2.749235 1.00000000 +S 1 + 1 3.424032 1.00000000 +P 1 + 1 2.987946 1.00000000 +P 1 + 1 9.332016 1.00000000 +D 1 + 1 4.388587 1.00000000 +D 1 + 1 5.303761 1.00000000 +F 1 + 1 4.238774 1.00000000 +G 1 + 1 7.523045 1.00000000 +H 1 + 1 7.787971 1.00000000 COPPER S 13 @@ -2687,6 +2389,24 @@ H 1 1 1.443462 1.00000000 H 1 1 3.867803 1.00000000 +S 1 + 1 3.034502 1.00000000 +S 1 + 1 3.688859 1.00000000 +P 1 + 1 3.294315 1.00000000 +P 1 + 1 10.527718 1.00000000 +D 1 + 1 4.610790 1.00000000 +D 1 + 1 6.028078 1.00000000 +F 1 + 1 4.705392 1.00000000 +G 1 + 1 7.396044 1.00000000 +H 1 + 1 8.650303 1.00000000 ZINC S 13 @@ -2907,4 +2627,22 @@ H 1 1 1.655939 1.00000000 H 1 1 4.405055 1.00000000 +S 1 + 1 3.627705 1.00000000 +S 1 + 1 4.596407 1.00000000 +P 1 + 1 3.439684 1.00000000 +P 1 + 1 10.763329 1.00000000 +D 1 + 1 5.872018 1.00000000 +D 1 + 1 6.223852 1.00000000 +F 1 + 1 5.193386 1.00000000 +G 1 + 1 7.952907 1.00000000 +H 1 + 1 9.808424 1.00000000 diff --git a/data/basis/aug-cc-pvtz_ecp_ncsu b/data/basis/aug-cc-pcvtz_ecp_ccecp similarity index 74% rename from data/basis/aug-cc-pvtz_ecp_ncsu rename to data/basis/aug-cc-pcvtz_ecp_ccecp index 0d1bfa10..419f3345 100644 --- a/data/basis/aug-cc-pvtz_ecp_ncsu +++ b/data/basis/aug-cc-pcvtz_ecp_ccecp @@ -1,607 +1,226 @@ -HYDROGEN -S 8 - 1 23.843185 0.00411490 - 2 10.212443 0.01046440 - 3 4.374164 0.02801110 - 4 1.873529 0.07588620 - 5 0.802465 0.18210620 - 6 0.343709 0.34852140 - 7 0.147217 0.37823130 - 8 0.063055 0.11642410 +POTASSIUM +S 13 + 1 33.190598 0.00093460 + 2 17.266513 -0.01746080 + 3 8.982438 0.15299840 + 4 4.672871 -0.34050680 + 5 2.430935 -0.22863440 + 6 1.264628 0.22672980 + 7 0.657889 0.54910420 + 8 0.342249 0.42310450 + 9 0.178046 0.09104080 + 10 0.092623 0.00345520 + 11 0.048185 -0.00028370 + 12 0.025067 0.00055460 + 13 0.013040 0.00000310 +S 13 + 1 33.190598 -0.00013550 + 2 17.266513 0.00327580 + 3 8.982438 -0.03127550 + 4 4.672871 0.07304500 + 5 2.430935 0.04905170 + 6 1.264628 -0.05320270 + 7 0.657889 -0.13678160 + 8 0.342249 -0.16629980 + 9 0.178046 -0.15469740 + 10 0.092623 0.00178980 + 11 0.048185 0.40887000 + 12 0.025067 0.56715150 + 13 0.013040 0.18420760 +P 12 + 1 25.955983 0.00005310 + 2 12.863527 0.00359740 + 3 6.375036 -0.04058580 + 4 3.159405 -0.04220760 + 5 1.565770 0.20965770 + 6 0.775980 0.39509450 + 7 0.384568 0.37504360 + 8 0.190588 0.15682480 + 9 0.094453 0.01966940 + 10 0.046810 0.00125380 + 11 0.023199 0.00029050 + 12 0.011497 -0.00000980 +P 12 + 1 25.955983 -0.00001130 + 2 12.863527 -0.00050130 + 3 6.375036 0.00601080 + 4 3.159405 0.00570550 + 5 1.565770 -0.03288980 + 6 0.775980 -0.05912520 + 7 0.384568 -0.06798030 + 8 0.190588 -0.04852530 + 9 0.094453 0.02182800 + 10 0.046810 0.27827650 + 11 0.023199 0.48640440 + 12 0.011497 0.31832720 +D 11 + 1 25.002828 0.00002860 + 2 10.959775 -0.00030190 + 3 4.804124 0.00482980 + 4 2.105846 0.01402200 + 5 0.923080 0.02589140 + 6 0.404624 0.03605440 + 7 0.177364 0.04862730 + 8 0.077746 0.10242950 + 9 0.034079 0.28114010 + 10 0.014938 0.51238900 + 11 0.006548 0.25265610 S 1 - 1 0.029292 1.00000000 + 1 1.308177 1.00000000 S 1 - 1 0.091791 1.00000000 + 1 0.824788 1.00000000 S 1 - 1 0.287637 1.00000000 + 1 0.520018 1.00000000 +S 1 + 1 0.065911 1.00000000 +S 1 + 1 0.031297 1.00000000 +S 1 + 1 0.014861 1.00000000 +S 1 + 1 0.007430 1.00000000 P 1 - 1 0.106105 1.00000000 + 1 1.784995 1.00000000 P 1 - 1 0.393954 1.00000000 + 1 0.787254 1.00000000 P 1 - 1 1.462694 1.00000000 + 1 0.347210 1.00000000 +P 1 + 1 0.065260 1.00000000 +P 1 + 1 0.028736 1.00000000 +P 1 + 1 0.012653 1.00000000 +P 1 + 1 0.006326 1.00000000 D 1 - 1 0.295883 1.00000000 + 1 1.794937 1.00000000 D 1 - 1 1.065841 1.00000000 + 1 0.589584 1.00000000 +D 1 + 1 0.067129 1.00000000 +D 1 + 1 0.011669 1.00000000 +D 1 + 1 0.005835 1.00000000 +F 1 + 1 1.176422 1.00000000 +F 1 + 1 0.070437 1.00000000 +F 1 + 1 0.035218 1.00000000 -SODIUM -S 12 - 1 50.364926 -0.00144900 - 2 24.480199 -0.00059000 - 3 11.898760 -0.11881800 - 4 5.783470 -0.01085600 - 5 2.811093 0.25078300 - 6 1.366350 0.44727600 - 7 0.664123 0.34725400 - 8 0.322801 0.08065200 - 9 0.156900 0.00120800 - 10 0.076262 0.00040900 - 11 0.037068 0.00011200 - 12 0.018017 0.00007200 -S 12 - 1 50.364926 0.00021200 - 2 24.480199 0.00037900 - 3 11.898760 0.01958200 - 4 5.783470 0.00062300 - 5 2.811093 -0.04578100 - 6 1.366350 -0.08872800 - 7 0.664123 -0.11295200 - 8 0.322801 -0.10839600 - 9 0.156900 0.00990100 - 10 0.076262 0.35541800 - 11 0.037068 0.56145100 - 12 0.018017 0.19899800 -S 1 - 1 0.521238 1.00000000 -S 1 - 1 0.067262 1.00000000 -S 1 - 1 0.033631 1.00000000 -P 12 - 1 77.769943 0.00005400 - 2 42.060816 -0.00001600 - 3 22.748020 0.01257100 - 4 12.302957 0.07960100 - 5 6.653887 0.14044200 - 6 3.598664 0.21214100 - 7 1.946289 0.26179900 - 8 1.052624 0.25582000 - 9 0.569297 0.18035900 - 10 0.307897 0.07216500 - 11 0.166522 0.01066300 - 12 0.090061 0.00153800 -P 12 - 1 77.769943 -0.00065600 - 2 42.060816 0.00313700 - 3 22.748020 -0.01100400 - 4 12.302957 0.00937600 - 5 6.653887 -0.06647900 - 6 3.598664 0.05895900 - 7 1.946289 -0.22105000 - 8 1.052624 0.30349100 - 9 0.569297 -0.67170500 - 10 0.307897 1.06436000 - 11 0.166522 -1.53048900 - 12 0.090061 1.84316700 -P 1 - 1 0.083396 1.00000000 -P 1 - 1 0.036236 1.00000000 -P 1 - 1 0.018118 1.00000000 -D 1 - 1 0.669522 1.00000000 -D 1 - 1 0.089604 1.00000000 -D 1 - 1 0.044802 1.00000000 -F 1 - 1 0.134692 1.00000000 -F 1 - 1 0.067346 1.00000000 - -MAGNESIUM -S 12 - 1 63.931893 -0.00079400 - 2 31.602596 0.00747900 - 3 15.621687 -0.13624600 - 4 7.722059 -0.03203300 - 5 3.817142 0.21682300 - 6 1.886877 0.45136400 - 7 0.932714 0.37759900 - 8 0.461056 0.09431900 - 9 0.227908 0.00170300 - 10 0.112659 0.00048500 - 11 0.055689 -0.00015100 - 12 0.027528 0.00003100 -S 12 - 1 63.931893 0.00010600 - 2 31.602596 -0.00108600 - 3 15.621687 0.02867600 - 4 7.722059 0.00578100 - 5 3.817142 -0.05065300 - 6 1.886877 -0.11687700 - 7 0.932714 -0.16512100 - 8 0.461056 -0.11801600 - 9 0.227908 0.10836500 - 10 0.112659 0.41475500 - 11 0.055689 0.47763300 - 12 0.027528 0.17347600 -S 1 - 1 0.244655 1.00000000 -S 1 - 1 0.038921 1.00000000 -S 1 - 1 0.019460 1.00000000 -P 12 - 1 28.231094 0.01131700 - 2 14.891993 0.08703900 - 3 7.855575 0.16268300 - 4 4.143841 0.24138600 - 5 2.185889 0.29006400 - 6 1.153064 0.25299100 - 7 0.608245 0.13309700 - 8 0.320851 0.02894100 - 9 0.169250 0.00320900 - 10 0.089280 0.00026800 - 11 0.047095 0.00025700 - 12 0.024843 -0.00003700 -P 12 - 1 28.231094 -0.00182200 - 2 14.891993 -0.01360300 - 3 7.855575 -0.02570000 - 4 4.143841 -0.03907600 - 5 2.185889 -0.04877900 - 6 1.153064 -0.04599000 - 7 0.608245 -0.03165800 - 8 0.320851 0.04917800 - 9 0.169250 0.18690900 - 10 0.089280 0.37939600 - 11 0.047095 0.33543100 - 12 0.024843 0.18405800 -P 1 - 1 0.183646 1.00000000 -P 1 - 1 0.085242 1.00000000 -P 1 - 1 0.042621 1.00000000 -D 1 - 1 0.301585 1.00000000 -D 1 - 1 0.124814 1.00000000 -D 1 - 1 0.062407 1.00000000 -F 1 - 1 0.243874 1.00000000 -F 1 - 1 0.121937 1.00000000 - -ALUMINUM -S 12 - 1 78.990577 -0.00048100 - 2 39.484884 0.01309500 - 3 19.737241 -0.14615300 - 4 9.866021 -0.04520600 - 5 4.931711 0.19070800 - 6 2.465206 0.45320700 - 7 1.232278 0.39882400 - 8 0.615977 0.10364800 - 9 0.307907 0.00224700 - 10 0.153913 0.00079000 - 11 0.076936 -0.00014000 - 12 0.038458 0.00006400 -S 12 - 1 78.990577 0.00002400 - 2 39.484884 -0.00262700 - 3 19.737241 0.03694800 - 4 9.866021 0.01070500 - 5 4.931711 -0.05334200 - 6 2.465206 -0.14418800 - 7 1.232278 -0.21396900 - 8 0.615977 -0.12558500 - 9 0.307907 0.19397000 - 10 0.153913 0.48467400 - 11 0.076936 0.41941400 - 12 0.038458 0.11043000 -S 1 - 1 0.385867 1.00000000 -S 1 - 1 0.062744 1.00000000 -S 1 - 1 0.029245 1.00000000 -P 12 - 1 33.993368 0.01190800 - 2 17.617051 0.09748500 - 3 9.130030 0.18047400 - 4 4.731635 0.26552200 - 5 2.452168 0.30797700 - 6 1.270835 0.23506100 - 7 0.658610 0.08963100 - 8 0.341324 0.01108300 - 9 0.176891 0.00157700 - 10 0.091674 0.00000700 - 11 0.047510 0.00021500 - 12 0.024622 -0.00002200 -P 12 - 1 33.993368 -0.00218300 - 2 17.617051 -0.01736200 - 3 9.130030 -0.03229200 - 4 4.731635 -0.04981000 - 5 2.452168 -0.05992600 - 6 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0.066456 0.46487670 + 12 0.035138 0.47840060 + 13 0.018579 0.15642960 +P 12 + 1 31.519451 -0.00013110 + 2 15.831494 0.00581110 + 3 7.951795 -0.04461000 + 4 3.994003 -0.04239180 + 5 2.006096 0.18028850 + 6 1.007616 0.40747440 + 7 0.506102 0.38646720 + 8 0.254203 0.15452190 + 9 0.127681 0.01706770 + 10 0.064131 0.00315970 + 11 0.032211 -0.00022470 + 12 0.016179 0.00016830 +P 12 + 1 31.519451 0.00002060 + 2 15.831494 -0.00124550 + 3 7.951795 0.01011140 + 4 3.994003 0.00894270 + 5 2.006096 -0.04458680 + 6 1.007616 -0.09627520 + 7 0.506102 -0.11300730 + 8 0.254203 -0.06533320 + 9 0.127681 0.14680910 + 10 0.064131 0.44119800 + 11 0.032211 0.42763180 + 12 0.016179 0.12519670 +D 11 + 1 28.997930 0.00227830 + 2 13.712713 0.01197270 + 3 6.484549 0.02273230 + 4 3.066452 0.06997740 + 5 1.450082 0.12588700 + 6 0.685723 0.17597110 + 7 0.324269 0.20962750 + 8 0.153342 0.25661550 + 9 0.072513 0.28874140 + 10 0.034291 0.22477940 + 11 0.016216 0.08294810 +S 1 + 1 1.633930 1.00000000 +S 1 + 1 0.957624 1.00000000 +S 1 + 1 0.561250 1.00000000 +S 1 + 1 0.090426 1.00000000 +S 1 + 1 0.042935 1.00000000 +S 1 + 1 0.019981 1.00000000 +S 1 + 1 0.007400 1.00000000 +P 1 + 1 2.317268 1.00000000 +P 1 + 1 1.045363 1.00000000 +P 1 + 1 0.471583 1.00000000 +P 1 + 1 0.125510 1.00000000 +P 1 + 1 0.053549 1.00000000 +P 1 + 1 0.022081 1.00000000 +P 1 + 1 0.004900 1.00000000 +D 1 + 1 1.277696 1.00000000 +D 1 + 1 0.475378 1.00000000 +D 1 + 1 0.127163 1.00000000 +D 1 + 1 0.038262 1.00000000 +D 1 + 1 0.007100 1.00000000 +F 1 + 1 1.454974 1.00000000 +F 1 + 1 0.136800 1.00000000 +F 1 + 1 0.036400 1.00000000 SCANDIUM S 13 @@ -774,6 +393,22 @@ G 1 1 0.132455 1.00000000 G 1 1 0.413265 1.00000000 +S 1 + 1 0.693020 1.00000000 +S 1 + 1 2.017719 1.00000000 +P 1 + 1 0.772305 1.00000000 +P 1 + 1 3.139671 1.00000000 +D 1 + 1 0.858283 1.00000000 +D 1 + 1 1.676449 1.00000000 +F 1 + 1 2.198729 1.00000000 +G 1 + 1 2.006030 1.00000000 TITANIUM S 13 @@ -946,6 +581,22 @@ G 1 1 0.227422 1.00000000 G 1 1 0.707265 1.00000000 +S 1 + 1 0.790662 1.00000000 +S 1 + 1 2.191541 1.00000000 +P 1 + 1 0.902705 1.00000000 +P 1 + 1 3.650546 1.00000000 +D 1 + 1 2.318162 1.00000000 +D 1 + 1 5.672148 1.00000000 +F 1 + 1 3.186116 1.00000000 +G 1 + 1 2.521341 1.00000000 VANADIUM S 13 @@ -1118,6 +769,22 @@ G 1 1 0.616440 1.00000000 G 1 1 1.977796 1.00000000 +S 1 + 1 0.500174 1.00000000 +S 1 + 1 1.490795 1.00000000 +P 1 + 1 1.552979 1.00000000 +P 1 + 1 4.879132 1.00000000 +D 1 + 1 1.563648 1.00000000 +D 1 + 1 2.740176 1.00000000 +F 1 + 1 4.698117 1.00000000 +G 1 + 1 4.370840 1.00000000 CHROMIUM S 13 @@ -1290,6 +957,22 @@ G 1 1 0.436321 1.00000000 G 1 1 1.422099 1.00000000 +S 1 + 1 1.024744 1.00000000 +S 1 + 1 2.833892 1.00000000 +P 1 + 1 1.196915 1.00000000 +P 1 + 1 4.766939 1.00000000 +D 1 + 1 1.632674 1.00000000 +D 1 + 1 2.942314 1.00000000 +F 1 + 1 5.326814 1.00000000 +G 1 + 1 3.919920 1.00000000 MANGANESE S 13 @@ -1462,6 +1145,22 @@ G 1 1 0.541534 1.00000000 G 1 1 1.740920 1.00000000 +S 1 + 1 1.199951 1.00000000 +S 1 + 1 3.121964 1.00000000 +P 1 + 1 1.467265 1.00000000 +P 1 + 1 5.604722 1.00000000 +D 1 + 1 1.999257 1.00000000 +D 1 + 1 3.454746 1.00000000 +F 1 + 1 6.309190 1.00000000 +G 1 + 1 4.628708 1.00000000 IRON S 13 @@ -1634,6 +1333,22 @@ G 1 1 0.679723 1.00000000 G 1 1 2.137024 1.00000000 +S 1 + 1 1.360370 1.00000000 +S 1 + 1 3.337166 1.00000000 +P 1 + 1 1.604522 1.00000000 +P 1 + 1 6.253507 1.00000000 +D 1 + 1 2.185217 1.00000000 +D 1 + 1 3.894144 1.00000000 +F 1 + 1 7.308585 1.00000000 +G 1 + 1 5.501497 1.00000000 COBALT S 13 @@ -1806,6 +1521,22 @@ G 1 1 0.828324 1.00000000 G 1 1 2.525364 1.00000000 +S 1 + 1 1.447389 1.00000000 +S 1 + 1 3.880139 1.00000000 +P 1 + 1 1.784890 1.00000000 +P 1 + 1 6.847001 1.00000000 +D 1 + 1 2.363138 1.00000000 +D 1 + 1 4.221080 1.00000000 +F 1 + 1 8.206890 1.00000000 +G 1 + 1 6.296469 1.00000000 NICKEL S 13 @@ -1978,6 +1709,22 @@ G 1 1 0.981401 1.00000000 G 1 1 2.896680 1.00000000 +S 1 + 1 1.554348 1.00000000 +S 1 + 1 4.246101 1.00000000 +P 1 + 1 1.939264 1.00000000 +P 1 + 1 7.600387 1.00000000 +D 1 + 1 2.566254 1.00000000 +D 1 + 1 4.627077 1.00000000 +F 1 + 1 9.190898 1.00000000 +G 1 + 1 7.108284 1.00000000 COPPER S 13 @@ -2150,6 +1897,22 @@ G 1 1 1.168290 1.00000000 G 1 1 3.445758 1.00000000 +S 1 + 1 1.753253 1.00000000 +S 1 + 1 4.527313 1.00000000 +P 1 + 1 2.153325 1.00000000 +P 1 + 1 8.444453 1.00000000 +D 1 + 1 2.849045 1.00000000 +D 1 + 1 5.133828 1.00000000 +F 1 + 1 10.218472 1.00000000 +G 1 + 1 8.017573 1.00000000 ZINC S 13 @@ -2322,4 +2085,20 @@ G 1 1 1.418972 1.00000000 G 1 1 4.099533 1.00000000 +S 1 + 1 2.070009 1.00000000 +S 1 + 1 4.949808 1.00000000 +P 1 + 1 2.419925 1.00000000 +P 1 + 1 9.481024 1.00000000 +D 1 + 1 3.443296 1.00000000 +D 1 + 1 6.122191 1.00000000 +F 1 + 1 11.180611 1.00000000 +G 1 + 1 9.295253 1.00000000 diff --git a/data/basis/aug-cc-pv5z_ecp_ccecp b/data/basis/aug-cc-pv5z_ecp_ccecp new file mode 100644 index 00000000..fcf04a68 --- /dev/null +++ b/data/basis/aug-cc-pv5z_ecp_ccecp @@ -0,0 +1,4309 @@ 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4 2.533927 -0.10389300 + 5 1.180557 -0.00813400 + 6 0.550022 0.28490400 + 7 0.256256 0.42743700 + 8 0.119390 0.33406600 + 9 0.055624 0.11234000 +S 1 + 1 0.607975 1.00000000 +S 1 + 1 0.134187 1.00000000 +P 1 + 1 0.147697 1.00000000 +P 1 + 1 0.069503 1.00000000 +D 1 + 1 0.525911 1.00000000 +D 1 + 1 0.209516 1.00000000 +F 1 + 1 0.478915 1.00000000 + +BROMINE +S 9 + 1 60.457695 -0.00045200 + 2 27.422852 0.00337200 + 3 12.438662 -0.02504500 + 4 5.642021 0.17010100 + 5 2.559150 -0.43099200 + 6 1.160798 -0.15435800 + 7 0.526524 0.52545800 + 8 0.238824 0.59273500 + 9 0.108328 0.16949000 +P 9 + 1 27.437987 0.00008700 + 2 12.887440 -0.00179700 + 3 6.053145 0.02715000 + 4 2.843122 -0.13414300 + 5 1.335395 -0.00623400 + 6 0.627226 0.30955100 + 7 0.294604 0.44028500 + 8 0.138374 0.31675000 + 9 0.064993 0.09253300 +S 1 + 1 0.663065 1.00000000 +S 1 + 1 0.158034 1.00000000 +P 1 + 1 0.163319 1.00000000 +P 1 + 1 0.085667 1.00000000 +D 1 + 1 0.569580 1.00000000 +D 1 + 1 0.242720 1.00000000 +F 1 + 1 0.576157 1.00000000 + +KRYPTON +S 9 + 1 59.995647 -0.00020300 + 2 27.757709 0.00179400 + 3 12.842438 -0.01925200 + 4 5.941709 0.17119400 + 5 2.749003 -0.47784700 + 6 1.271859 -0.11968600 + 7 0.588441 0.56843400 + 8 0.272249 0.56402800 + 9 0.125959 0.15760800 +P 9 + 1 24.020781 0.00010600 + 2 11.612963 -0.00089200 + 3 5.614344 0.02038000 + 4 2.714282 -0.15516000 + 5 1.312233 0.05764300 + 6 0.634405 0.35555900 + 7 0.306706 0.42666700 + 8 0.148279 0.27115100 + 9 0.071686 0.06768000 +S 1 + 1 1.799033 1.00000000 +S 1 + 1 0.340362 1.00000000 +P 1 + 1 0.202260 1.00000000 +P 1 + 1 0.109890 1.00000000 +D 1 + 1 0.699202 1.00000000 +D 1 + 1 0.284803 1.00000000 +F 1 + 1 0.696837 1.00000000 + diff --git a/data/pseudo/ccecp b/data/pseudo/ccecp index 118133b8..04af4c12 100644 --- a/data/pseudo/ccecp +++ b/data/pseudo/ccecp @@ -6,6 +6,7 @@ H GEN 0 1 1 0.00000000000000 2 1.000000000000000 + He GEN 0 1 3 2.000000 1 32.000000 @@ -14,6 +15,7 @@ He GEN 0 1 1 0.000000 2 1.0000000 + Li GEN 2 1 3 1.000 1 15.0000000000000 @@ -22,6 +24,7 @@ Li GEN 2 1 1 6.75286789026804 2 1.33024777689591 + Be GEN 2 1 4 2 1 17.94900205362972 @@ -31,6 +34,7 @@ Be GEN 2 1 1 12.66391859014478 2 2.487403700772570 + B GEN 2 1 3 3.00000 1 31.49298 @@ -69,11 +73,12 @@ O GEN 2 1 F GEN 2 1 3 -7.0 1 11.3954401213 -79.7680808491 3 10.49201883 --49.4990068225 2 10.2868054098 +7.0 1 12.08758490486192 +84.61309433403344 3 12.83806306400466 +-53.02751706539332 2 12.31234562699041 1 -51.3934743997 2 11.3903478843 +78.90177172847011 2 14.78076492090162 + Ne GEN 2 1 3 @@ -83,6 +88,7 @@ Ne GEN 2 1 1 81.62205749824426 2 16.55441468334002 + Na GEN 10 2 3 1.000000 1 4.311678 @@ -107,14 +113,17 @@ Mg GEN 10 2 3.315069 2 1.583969 4.403025 2 1.077297 -Al GEN 2 1 +Al GEN 10 2 3 - 11.000000 1 11.062056 - 121.682619 3 12.369778 - -82.624567 2 11.965444 + 3.000000 1 5.073893 + 15.221680 3 8.607001 + -11.165685 2 3.027490 2 - 25.157259 2 81.815564 - 113.067525 2 24.522883 + 14.879513 2 7.863954 + 20.746863 2 2.061358 +2 + 7.786227 2 3.125175 + 7.109015 2 1.414930 Si GEN 10 2 3 @@ -128,41 +137,53 @@ Si GEN 10 2 7.621400 2 3.660001 10.331583 2 1.903653 -P GEN 2 1 +P GEN 10 2 3 - 13.000000 1 15.073300 - 195.952906 3 18.113176 - -117.611086 2 17.371539 + 5.000000 1 5.872694 + 29.363469 3 9.891298 + -17.011136 2 4.692469 2 - 25.197230 2 101.982019 - 189.426261 2 37.485881 + 15.259383 2 12.091334 + 31.707918 2 3.044535 +2 + 7.747190 2 4.310884 + 13.932528 2 2.426903 -S GEN 2 1 +S GEN 10 2 3 - 14.000000 1 17.977612 - 251.686565 3 20.435964 - -135.538891 2 19.796579 + 6.000000 1 6.151144 + 36.906864 3 11.561575 + -19.819533 2 5.390961 2 - 25.243283 2 111.936344 - 227.060768 2 43.941844 + 15.925748 2 16.117687 + 38.515895 2 3.608629 +2 + 8.062221 2 6.228956 + 18.737525 2 2.978074 -Cl GEN 2 1 +Cl GEN 10 2 3 - 15.000000 1 22.196266 - 332.943994 3 26.145117 - -161.999982 2 25.015118 + 7.000000 1 7.944352 + 55.610463 3 12.801261 + -22.860784 2 6.296744 2 - 26.837357 2 124.640433 - 277.296696 2 52.205433 + 15.839234 2 17.908432 + 44.469504 2 4.159880 +2 + 8.321946 2 7.931763 + 24.044745 2 3.610412 -Ar GEN 2 1 +Ar GEN 10 2 3 - 16.000000 1 23.431337 - 374.901386 3 26.735872 - -178.039517 2 26.003325 + 8.000000 1 8.317181 + 66.537451 3 13.124648 + -24.100393 2 6.503132 2 - 25.069215 2 135.620522 - 332.151842 2 60.471053 + 18.910152 2 27.068139 + 53.040012 2 4.801263 +2 + 8.015534 2 11.135735 + 28.220208 2 4.126631 K GEN 10 2 4 From 579a52b5049ac637ab2d6da6ba20ce108b942394 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 11 May 2020 10:21:01 +0200 Subject: [PATCH 09/37] Added hydrogen in ccECP --- data/basis/aug-cc-pcv5z_ecp_ccecp | 6 + data/basis/aug-cc-pcvdz_ecp_ccecp | 6 + data/basis/aug-cc-pcvqz_ecp_ccecp | 6 + data/basis/aug-cc-pcvtz_ecp_ccecp | 6 + data/basis/aug-cc-pv5z_ecp_ccecp | 6 + data/basis/aug-cc-pvdz_ecp_ccecp | 7 +- data/basis/aug-cc-pvqz_ecp_ccecp | 7 +- data/basis/aug-cc-pvtz_ecp_ccecp | 7 +- data/basis/cc-pcv5z_ecp_ccecp | 6 + data/basis/cc-pcvdz_ecp_ccecp | 6 + data/basis/cc-pcvqz_ecp_ccecp | 6 + data/basis/cc-pcvtz_ecp_ccecp | 6 + data/basis/cc-pv5z_ecp_ccecp | 365 +++++++++++++++++------------- data/basis/cc-pvdz_ecp_ccecp | 121 ++++++---- data/basis/cc-pvqz_ecp_ccecp | 261 ++++++++++++--------- data/basis/cc-pvtz_ecp_ccecp | 171 ++++++++------ data/pseudo/ccecp | 6 - 17 files changed, 595 insertions(+), 404 deletions(-) diff --git a/data/basis/aug-cc-pcv5z_ecp_ccecp b/data/basis/aug-cc-pcv5z_ecp_ccecp index 54cb9842..9f26101e 100644 --- a/data/basis/aug-cc-pcv5z_ecp_ccecp +++ b/data/basis/aug-cc-pcv5z_ecp_ccecp @@ -1,3 +1,8 @@ +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + POTASSIUM S 13 1 33.190598 0.00093460 @@ -3216,3 +3221,4 @@ H 1 I 1 1 11.154097 1.00000000 +$END diff --git a/data/basis/aug-cc-pcvdz_ecp_ccecp b/data/basis/aug-cc-pcvdz_ecp_ccecp index 86aa5fd9..f09cfada 100644 --- a/data/basis/aug-cc-pcvdz_ecp_ccecp +++ b/data/basis/aug-cc-pcvdz_ecp_ccecp @@ -1,3 +1,8 @@ +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + POTASSIUM S 13 1 33.190598 0.00093460 @@ -1586,3 +1591,4 @@ D 1 F 1 1 8.867564 1.00000000 +$END diff --git a/data/basis/aug-cc-pcvqz_ecp_ccecp b/data/basis/aug-cc-pcvqz_ecp_ccecp index 677b000b..bb93be12 100644 --- a/data/basis/aug-cc-pcvqz_ecp_ccecp +++ b/data/basis/aug-cc-pcvqz_ecp_ccecp @@ -1,3 +1,8 @@ +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + POTASSIUM S 13 1 33.190598 0.00093460 @@ -2646,3 +2651,4 @@ G 1 H 1 1 9.808424 1.00000000 +$END diff --git a/data/basis/aug-cc-pcvtz_ecp_ccecp b/data/basis/aug-cc-pcvtz_ecp_ccecp index 419f3345..a03b35dd 100644 --- a/data/basis/aug-cc-pcvtz_ecp_ccecp +++ b/data/basis/aug-cc-pcvtz_ecp_ccecp @@ -1,3 +1,8 @@ +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + POTASSIUM S 13 1 33.190598 0.00093460 @@ -2102,3 +2107,4 @@ F 1 G 1 1 9.295253 1.00000000 +$END diff --git a/data/basis/aug-cc-pv5z_ecp_ccecp b/data/basis/aug-cc-pv5z_ecp_ccecp index fcf04a68..67df220e 100644 --- a/data/basis/aug-cc-pv5z_ecp_ccecp +++ b/data/basis/aug-cc-pv5z_ecp_ccecp @@ -1,3 +1,8 @@ +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + HYDROGEN S 8 1 23.843185 0.00411490 @@ -4307,3 +4312,4 @@ H 1 H 1 1 0.386056 1.00000000 +$END diff --git a/data/basis/aug-cc-pvdz_ecp_ccecp b/data/basis/aug-cc-pvdz_ecp_ccecp index 6debec25..b95d4c21 100644 --- a/data/basis/aug-cc-pvdz_ecp_ccecp +++ b/data/basis/aug-cc-pvdz_ecp_ccecp @@ -1,3 +1,8 @@ +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + HYDROGEN S 8 1 23.843185 0.00411490 @@ -17,7 +22,6 @@ P 1 P 1 1 0.740212 1.00000000 - HELIUM S 8 1 39.320931 0.01006570 @@ -2091,3 +2095,4 @@ D 1 D 1 1 0.200927 1.00000000 +$END diff --git a/data/basis/aug-cc-pvqz_ecp_ccecp b/data/basis/aug-cc-pvqz_ecp_ccecp index cf9af9df..63ee372f 100644 --- a/data/basis/aug-cc-pvqz_ecp_ccecp +++ b/data/basis/aug-cc-pvqz_ecp_ccecp @@ -1,3 +1,8 @@ +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + HYDROGEN S 8 1 23.843185 0.00411490 @@ -35,7 +40,6 @@ F 1 F 1 1 1.421460 1.00000000 - HELIUM S 8 1 39.320931 0.01006570 @@ -3507,3 +3511,4 @@ G 1 G 1 1 0.307906 1.00000000 +$END diff --git a/data/basis/aug-cc-pvtz_ecp_ccecp b/data/basis/aug-cc-pvtz_ecp_ccecp index 201926b2..b2e75635 100644 --- a/data/basis/aug-cc-pvtz_ecp_ccecp +++ b/data/basis/aug-cc-pvtz_ecp_ccecp @@ -1,3 +1,8 @@ +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + HYDROGEN S 8 1 23.843185 0.00411490 @@ -25,7 +30,6 @@ D 1 D 1 1 1.065841 1.00000000 - HELIUM S 8 1 39.320931 0.01006570 @@ -2767,3 +2771,4 @@ F 1 F 1 1 0.278735 1.00000000 +$END diff --git a/data/basis/cc-pcv5z_ecp_ccecp b/data/basis/cc-pcv5z_ecp_ccecp index 63d33c38..06351ba0 100644 --- a/data/basis/cc-pcv5z_ecp_ccecp +++ b/data/basis/cc-pcv5z_ecp_ccecp @@ -1,3 +1,8 @@ +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + POTASSIUM S 13 1 33.190598 0.00093460 @@ -3052,3 +3057,4 @@ H 1 I 1 1 11.154097 1.00000000 +$END diff --git a/data/basis/cc-pcvdz_ecp_ccecp b/data/basis/cc-pcvdz_ecp_ccecp index 13f3a414..05cd549f 100644 --- a/data/basis/cc-pcvdz_ecp_ccecp +++ b/data/basis/cc-pcvdz_ecp_ccecp @@ -1,3 +1,8 @@ +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + POTASSIUM S 13 1 33.190598 0.00093460 @@ -1494,3 +1499,4 @@ D 1 F 1 1 8.867564 1.00000000 +$END diff --git a/data/basis/cc-pcvqz_ecp_ccecp b/data/basis/cc-pcvqz_ecp_ccecp index 801cc645..a73b28ec 100644 --- a/data/basis/cc-pcvqz_ecp_ccecp +++ b/data/basis/cc-pcvqz_ecp_ccecp @@ -1,3 +1,8 @@ +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + POTASSIUM S 13 1 33.190598 0.00093460 @@ -2506,3 +2511,4 @@ G 1 H 1 1 9.808424 1.00000000 +$END diff --git a/data/basis/cc-pcvtz_ecp_ccecp b/data/basis/cc-pcvtz_ecp_ccecp index ba8e8392..eea1d00c 100644 --- a/data/basis/cc-pcvtz_ecp_ccecp +++ b/data/basis/cc-pcvtz_ecp_ccecp @@ -1,3 +1,8 @@ +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + POTASSIUM S 13 1 33.190598 0.00093460 @@ -1986,3 +1991,4 @@ F 1 G 1 1 9.295253 1.00000000 +$END diff --git a/data/basis/cc-pv5z_ecp_ccecp b/data/basis/cc-pv5z_ecp_ccecp index 6af1f148..f8b9d8a9 100644 --- a/data/basis/cc-pv5z_ecp_ccecp +++ b/data/basis/cc-pv5z_ecp_ccecp @@ -1,3 +1,47 @@ +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + +HYDROGEN +S 8 + 1 23.843185 0.00411490 + 2 10.212443 0.01046440 + 3 4.374164 0.02801110 + 4 1.873529 0.07588620 + 5 0.802465 0.18210620 + 6 0.343709 0.34852140 + 7 0.147217 0.37823130 + 8 0.063055 0.11642410 +S 1 + 1 0.068025 1.00000000 +S 1 + 1 0.171860 1.00000000 +S 1 + 1 0.434193 1.00000000 +S 1 + 1 1.096959 1.00000000 +P 1 + 1 0.236875 1.00000000 +P 1 + 1 0.641066 1.00000000 +P 1 + 1 1.734949 1.00000000 +P 1 + 1 4.695379 1.00000000 +D 1 + 1 0.451746 1.00000000 +D 1 + 1 1.155025 1.00000000 +D 1 + 1 2.953168 1.00000000 +F 1 + 1 1.100898 1.00000000 +F 1 + 1 2.968936 1.00000000 +G 1 + 1 1.819850 1.00000000 + HELIUM S 8 1 39.320931 0.01006570 @@ -154,25 +198,25 @@ H 1 1 0.507936 1.00000000 BORON -s 9 1.00 +s 9 1 11.76050 -0.0036757 -2 5.150520 0.0250517 +2 5.150520 0.0250517 3 2.578276 -0.1249228 4 1.290648 -0.0662874 5 0.646080 0.1007341 -6 0.323418 0.3375492 +6 0.323418 0.3375492 7 0.161898 0.4308431 -8 0.081044 0.2486558 +8 0.081044 0.2486558 9 0.040569 0.0317295 -s 1 1.00 +s 1 1 0.614105 1.000000 -s 1 1.00 +s 1 1 0.375720 1.000000 -s 1 1.00 +s 1 1 0.170896 1.000000 -s 1 1.00 +s 1 1 0.070664 1.000000 -p 9 1.00 +p 9 1 7.470701 0.0047397 2 3.735743 0.0376009 3 1.868068 0.0510600 @@ -182,37 +226,37 @@ p 9 1.00 7 0.116803 0.2850185 8 0.058408 0.1448808 9 0.029207 0.0176962 -p 1 1.00 +p 1 1 0.566611 1.000000 -p 1 1.00 +p 1 1 0.436327 1.000000 -p 1 1.00 +p 1 1 0.143772 1.000000 -p 1 1.00 +p 1 1 0.057917 1.000000 -d 1 1.00 +d 1 1 1.022256 1.000000 -d 1 1.00 +d 1 1 0.808233 1.000000 -d 1 1.00 +d 1 1 0.380163 1.000000 -d 1 1.00 +d 1 1 0.134838 1.000000 -f 1 1.00 +f 1 1 1.002171 1.000000 -f 1 1.00 +f 1 1 0.799174 1.000000 -f 1 1.00 +f 1 1 0.272717 1.000000 -g 1 1.00 +g 1 1 0.824366 1.000000 -g 1 1.00 +g 1 1 0.486131 1.000000 -h 1 1.00 +h 1 1 0.632779 1.000000 CARBON -s 9 1.00 +s 9 1 13.073594 0.0051583 2 6.541187 0.0603424 3 4.573411 -0.1978471 @@ -222,15 +266,15 @@ s 9 1.00 7 0.231300 0.4336405 8 0.102619 0.2131940 9 0.051344 0.0049848 -s 1 1.00 +s 1 1 0.098302 1.000000 -s 1 1.00 +s 1 1 0.232034 1.000000 -s 1 1.00 +s 1 1 0.744448 1.000000 -s 1 1.00 +s 1 1 1.009914 1.000000 -p 9 1.00 +p 9 1 9.934169 0.0209076 2 3.886955 0.0572698 3 1.871016 0.1122682 @@ -240,33 +284,33 @@ p 9 1.00 7 0.117063 0.2016934 8 0.058547 0.0453575 9 0.029281 0.0029775 -p 1 1.00 +p 1 1 0.084047 1.000000 -p 1 1.00 +p 1 1 0.216618 1.000000 -p 1 1.00 +p 1 1 0.576869 1.000000 -p 1 1.00 +p 1 1 1.006252 1.000000 -d 1 1.00 +d 1 1 0.206619 1.000000 -d 1 1.00 +d 1 1 0.606933 1.000000 -d 1 1.00 +d 1 1 1.001526 1.000000 -d 1 1.00 +d 1 1 1.504882 1.000000 -f 1 1.00 +f 1 1 0.400573 1.000000 -f 1 1.00 +f 1 1 1.099564 1.000000 -f 1 1.00 +f 1 1 1.501091 1.000000 -g 1 1.00 +g 1 1 0.797648 1.000000 -g 1 1.00 +g 1 1 1.401343 1.000000 -h 1 1.00 +h 1 1 1.001703 1.000000 NITROGEN @@ -517,14 +561,14 @@ S 10 8 0.120466 0.451564 9 0.065853 0.302904 10 0.035999 0.079545 -S 1 +S 1 1 0.967736 1.000000 -S 1 +S 1 1 0.379373 1.000000 S 1 - 1 0.148722 1.000000 + 1 0.148722 1.000000 S 1 - 1 0.058302 1.000000 + 1 0.058302 1.000000 P 10 1 1.570603 -0.002645 2 0.977752 -0.037850 @@ -537,33 +581,33 @@ P 10 9 0.035429 0.112350 10 0.022056 0.052665 P 1 - 1 0.951381 1.000000 + 1 0.951381 1.000000 P 1 - 1 0.456240 1.000000 + 1 0.456240 1.000000 P 1 - 1 0.218792 1.000000 + 1 0.218792 1.000000 P 1 - 1 0.104923 1.000000 + 1 0.104923 1.000000 D 1 - 1 1.586180 1.000000 + 1 1.586180 1.000000 D 1 - 1 0.603516 1.000000 + 1 0.603516 1.000000 D 1 - 1 0.229628 1.000000 + 1 0.229628 1.000000 D 1 - 1 0.087370 1.000000 + 1 0.087370 1.000000 F 1 - 1 0.546132 1.000000 + 1 0.546132 1.000000 F 1 - 1 0.262335 1.000000 + 1 0.262335 1.000000 F 1 - 1 0.126013 1.000000 + 1 0.126013 1.000000 G 1 - 1 0.535941 1.000000 + 1 0.535941 1.000000 G 1 - 1 0.243699 1.000000 + 1 0.243699 1.000000 H 1 - 1 0.443982 1.000000 + 1 0.443982 1.000000 SILICON S 10 @@ -577,16 +621,16 @@ S 10 8 0.155857 0.445219 9 0.086011 0.267230 10 0.047466 0.060787 -S 1 +S 1 1 0.700625 1.000000 -S 1 +S 1 1 0.318864 1.000000 -S 1 +S 1 1 0.145120 1.000000 -S 1 +S 1 1 0.066046 1.000000 -P 10 - 1 5.027868 -0.003242 +P 10 + 1 5.027868 -0.003242 2 2.867751 0.010649 3 1.635683 -0.049761 4 0.932947 -0.000017 @@ -596,33 +640,33 @@ P 10 8 0.098739 0.294696 9 0.056318 0.153898 10 0.032122 0.042337 -P 1 +P 1 1 1.336968 1.000000 -P 1 +P 1 1 0.652035 1.000000 -P 1 +P 1 1 0.317995 1.000000 -P 1 +P 1 1 0.155085 1.000000 -D 1 +D 1 1 2.145983 1.000000 -D 1 +D 1 1 0.828929 1.000000 -D 1 +D 1 1 0.320190 1.000000 -D 1 +D 1 1 0.123680 1.000000 -F 1 +F 1 1 0.756775 1.000000 -F 1 +F 1 1 0.357607 1.000000 -F 1 +F 1 1 0.168984 1.000000 -G 1 +G 1 1 0.702896 1.000000 -G 1 +G 1 1 0.316879 1.000000 -H 1 +H 1 1 0.575435 1.000000 PHOSPHORUS @@ -637,15 +681,15 @@ S 10 8 0.163080 0.376899 9 0.099853 0.152113 10 0.061140 0.054943 -S 1 +S 1 1 0.880402 1.000000 -S 1 +S 1 1 0.402152 1.000000 -S 1 +S 1 1 0.183696 1.000000 -S 1 +S 1 1 0.083909 1.000000 -P 10 +P 10 1 5.861284 -0.003160 2 3.406365 0.007462 3 1.979655 -0.060893 @@ -656,33 +700,33 @@ P 10 8 0.131245 0.276016 9 0.076275 0.134133 10 0.044328 0.040073 -P 1 +P 1 1 1.818940 1.000000 -P 1 +P 1 1 0.887311 1.000000 -P 1 +P 1 1 0.432846 1.000000 -P 1 +P 1 1 0.211150 1.000000 -D 1 +D 1 1 2.631593 1.000000 -D 1 +D 1 1 1.041129 1.000000 -D 1 +D 1 1 0.411898 1.000000 -D 1 +D 1 1 0.162958 1.000000 -F 1 +F 1 1 1.006219 1.000000 -F 1 +F 1 1 0.473918 1.000000 -F 1 +F 1 1 0.223210 1.000000 -G 1 +G 1 1 0.912065 1.000000 -G 1 +G 1 1 0.408483 1.000000 -H 1 +H 1 1 0.739580 1.000000 SULFUR @@ -697,15 +741,15 @@ S 10 8 0.241726 0.432098 9 0.135289 0.230974 10 0.075718 0.051205 -S 1 +S 1 1 1.063029 1.000000 -S 1 +S 1 1 0.493066 1.000000 -S 1 +S 1 1 0.228700 1.000000 -S 1 +S 1 1 0.106078 1.000000 -P 10 +P 10 1 6.808844 -0.003573 2 3.941560 0.001903 3 2.281723 -0.065016 @@ -716,33 +760,33 @@ P 10 8 0.148333 0.248015 9 0.085868 0.114905 10 0.049708 0.032934 -P 1 +P 1 1 2.340619 1.000000 -P 1 +P 1 1 1.091901 1.000000 -P 1 +P 1 1 0.509373 1.000000 -P 1 +P 1 1 0.237623 1.000000 -D 1 +D 1 1 2.970037 1.000000 -D 1 +D 1 1 1.199940 1.000000 -D 1 +D 1 1 0.484794 1.000000 -D 1 +D 1 1 0.195864 1.000000 -F 1 +F 1 1 1.247601 1.000000 -F 1 +F 1 1 0.566437 1.000000 -F 1 +F 1 1 0.257174 1.000000 -G 1 +G 1 1 1.084319 1.000000 -G 1 +G 1 1 0.461540 1.000000 -H 1 +H 1 1 0.868299 1.000000 CHLORINE @@ -757,16 +801,16 @@ S 10 8 0.298860 0.425061 9 0.169884 0.227195 10 0.096569 0.059828 -S 1 +S 1 1 1.312097 1.000000 -S 1 +S 1 1 0.611646 1.000000 -S 1 +S 1 1 0.285124 1.000000 -S 1 +S 1 1 0.132913 1.000000 -P 10 - 1 7.682894 -0.004609 +P 10 + 1 7.682894 -0.004609 2 4.507558 -0.001798 3 2.644587 -0.068614 4 1.551581 0.062352 @@ -776,33 +820,33 @@ P 10 8 0.183840 0.241328 9 0.107859 0.110223 10 0.063281 0.040289 -P 1 +P 1 1 2.989744 1.000000 -P 1 +P 1 1 1.418767 1.000000 -P 1 +P 1 1 0.673268 1.000000 -P 1 +P 1 1 0.319496 1.000000 -D 1 +D 1 1 3.508629 1.000000 -D 1 +D 1 1 1.434082 1.000000 -D 1 +D 1 1 0.586152 1.000000 -D 1 +D 1 1 0.239578 1.000000 -F 1 +F 1 1 1.580619 1.000000 -F 1 +F 1 1 0.721906 1.000000 -F 1 +F 1 1 0.329711 1.000000 -G 1 +G 1 1 1.330843 1.000000 -G 1 +G 1 1 0.560558 1.000000 -H 1 +H 1 1 1.054587 1.000000 ARGON @@ -816,17 +860,17 @@ S 10 7 0.625231 0.391895 8 0.357808 0.424724 9 0.204767 0.223240 - 10 0.117184 0.063299 -S 1 + 10 0.117184 0.063299 +S 1 1 1.529505 1.000000 -S 1 +S 1 1 0.723273 1.000000 -S 1 +S 1 1 0.342021 1.000000 -S 1 +S 1 1 0.161735 1.000000 -P 10 - 1 7.610920 -0.008071 +P 10 + 1 7.610920 -0.008071 2 4.581784 -0.012332 3 2.758240 -0.061298 4 1.660464 0.101944 @@ -836,33 +880,33 @@ P 10 8 0.218082 0.231893 9 0.131285 0.095994 10 0.079034 0.046211 -P 1 +P 1 1 3.848596 1.000000 -P 1 +P 1 1 1.837529 1.000000 -P 1 +P 1 1 0.877336 1.000000 -P 1 +P 1 1 0.418888 1.000000 -D 1 +D 1 1 3.766125 1.000000 -D 1 +D 1 1 1.581658 1.000000 -D 1 +D 1 1 0.664248 1.000000 -D 1 +D 1 1 0.278964 1.000000 -F 1 +F 1 1 1.962257 1.000000 -F 1 +F 1 1 0.915696 1.000000 -F 1 +F 1 1 0.427314 1.000000 -G 1 +G 1 1 1.608765 1.000000 -G 1 +G 1 1 0.673020 1.000000 -H 1 +H 1 1 1.266388 1.000000 POTASSIUM @@ -3989,3 +4033,4 @@ G 1 H 1 1 0.965141 1.00000000 +$END diff --git a/data/basis/cc-pvdz_ecp_ccecp b/data/basis/cc-pvdz_ecp_ccecp index cdf74139..039ac24e 100644 --- a/data/basis/cc-pvdz_ecp_ccecp +++ b/data/basis/cc-pvdz_ecp_ccecp @@ -1,3 +1,23 @@ +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + +HYDROGEN +S 8 + 1 23.843185 0.00411490 + 2 10.212443 0.01046440 + 3 4.374164 0.02801110 + 4 1.873529 0.07588620 + 5 0.802465 0.18210620 + 6 0.343709 0.34852140 + 7 0.147217 0.37823130 + 8 0.063055 0.11642410 +S 1 + 1 0.139013 1.00000000 +P 1 + 1 0.740212 1.00000000 + HELIUM S 8 1 39.320931 0.01006570 @@ -72,19 +92,19 @@ D 1 1 0.227966 1.00000000 BORON -s 9 1.00 +S 9 1 11.76050 -0.0036757 -2 5.150520 0.0250517 +2 5.150520 0.0250517 3 2.578276 -0.1249228 4 1.290648 -0.0662874 5 0.646080 0.1007341 -6 0.323418 0.3375492 +6 0.323418 0.3375492 7 0.161898 0.4308431 -8 0.081044 0.2486558 +8 0.081044 0.2486558 9 0.040569 0.0317295 -s 1 1.00 +S 1 1 0.082513 1.000000 -p 9 1.00 +P 9 1 7.470701 0.0047397 2 3.735743 0.0376009 3 1.868068 0.0510600 @@ -94,13 +114,13 @@ p 9 1.00 7 0.116803 0.2850185 8 0.058408 0.1448808 9 0.029207 0.0176962 -p 1 1.00 +P 1 1 0.086803 1.000000 -d 1 1.00 +D 1 1 0.349879 1.000000 CARBON -s 9 1.00 +S 9 1 13.073594 0.0051583 2 6.541187 0.0603424 3 4.573411 -0.1978471 @@ -110,9 +130,9 @@ s 9 1.00 7 0.231300 0.4336405 8 0.102619 0.2131940 9 0.051344 0.0049848 -s 1 1.00 +S 1 1 0.127852 1.000000 -p 9 1.00 +P 9 1 9.934169 0.0209076 2 3.886955 0.0572698 3 1.871016 0.1122682 @@ -122,9 +142,9 @@ p 9 1.00 7 0.117063 0.2016934 8 0.058547 0.0453575 9 0.029281 0.0029775 -p 1 1.00 +P 1 1 0.149161 1.000000 -d 1 1.00 +D 1 1 0.561160 1.000000 NITROGEN @@ -255,7 +275,7 @@ S 10 8 0.120466 0.451564 9 0.065853 0.302904 10 0.035999 0.079545 -S 1 +S 1 1 0.236926 1.000000 P 10 1 1.570603 -0.002645 @@ -269,9 +289,9 @@ P 10 9 0.035429 0.112350 10 0.022056 0.052665 P 1 - 1 0.202698 1.000000 + 1 0.202698 1.000000 D 1 - 1 0.192882 1.000000 + 1 0.192882 1.000000 SILICON S 10 @@ -285,10 +305,10 @@ S 10 8 0.155857 0.445219 9 0.086011 0.267230 10 0.047466 0.060787 -S 1 +S 1 1 0.325961 1.000000 -P 10 - 1 5.027868 -0.003242 +P 10 + 1 5.027868 -0.003242 2 2.867751 0.010649 3 1.635683 -0.049761 4 0.932947 -0.000017 @@ -298,9 +318,9 @@ P 10 8 0.098739 0.294696 9 0.056318 0.153898 10 0.032122 0.042337 -P 1 +P 1 1 0.289072 1.000000 -D 1 +D 1 1 0.281966 1.000000 PHOSPHORUS @@ -315,9 +335,9 @@ S 10 8 0.163080 0.376899 9 0.099853 0.152113 10 0.061140 0.054943 -S 1 +S 1 1 0.423189 1.000000 -P 10 +P 10 1 5.861284 -0.003160 2 3.406365 0.007462 3 1.979655 -0.060893 @@ -328,9 +348,9 @@ P 10 8 0.131245 0.276016 9 0.076275 0.134133 10 0.044328 0.040073 -P 1 +P 1 1 0.392030 1.000000 -D 1 +D 1 1 0.386250 1.000000 SULFUR @@ -345,9 +365,9 @@ S 10 8 0.241726 0.432098 9 0.135289 0.230974 10 0.075718 0.051205 -S 1 +S 1 1 0.529726 1.000000 -P 10 +P 10 1 6.808844 -0.003573 2 3.941560 0.001903 3 2.281723 -0.065016 @@ -358,9 +378,9 @@ P 10 8 0.148333 0.248015 9 0.085868 0.114905 10 0.049708 0.032934 -P 1 +P 1 1 0.497174 1.000000 -D 1 +D 1 1 0.499639 1.000000 CHLORINE @@ -375,10 +395,10 @@ S 10 8 0.298860 0.425061 9 0.169884 0.227195 10 0.096569 0.059828 -S 1 +S 1 1 0.648040 1.000000 -P 10 - 1 7.682894 -0.004609 +P 10 + 1 7.682894 -0.004609 2 4.507558 -0.001798 3 2.644587 -0.068614 4 1.551581 0.062352 @@ -388,9 +408,9 @@ P 10 8 0.183840 0.241328 9 0.107859 0.110223 10 0.063281 0.040289 -P 1 +P 1 1 0.633351 1.000000 -D 1 +D 1 1 0.633222 1.000000 ARGON @@ -404,11 +424,11 @@ S 10 7 0.625231 0.391895 8 0.357808 0.424724 9 0.204767 0.223240 - 10 0.117184 0.063299 -S 1 + 10 0.117184 0.063299 +S 1 1 0.777098 1.000000 -P 10 - 1 7.610920 -0.008071 +P 10 + 1 7.610920 -0.008071 2 4.581784 -0.012332 3 2.758240 -0.061298 4 1.660464 0.101944 @@ -418,21 +438,21 @@ P 10 8 0.218082 0.231893 9 0.131285 0.095994 10 0.079034 0.046211 -P 1 +P 1 1 0.784009 1.000000 -D 1 +D 1 1 0.785910 1.000000 - - - - - - - - - - + + + + + + + + + + @@ -1948,3 +1968,4 @@ P 1 D 1 1 0.502317 1.00000000 +$END diff --git a/data/basis/cc-pvqz_ecp_ccecp b/data/basis/cc-pvqz_ecp_ccecp index 3fe0516e..82e545ab 100644 --- a/data/basis/cc-pvqz_ecp_ccecp +++ b/data/basis/cc-pvqz_ecp_ccecp @@ -1,3 +1,37 @@ +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + +HYDROGEN +S 8 + 1 23.843185 0.00411490 + 2 10.212443 0.01046440 + 3 4.374164 0.02801110 + 4 1.873529 0.07588620 + 5 0.802465 0.18210620 + 6 0.343709 0.34852140 + 7 0.147217 0.37823130 + 8 0.063055 0.11642410 +S 1 + 1 0.081856 1.00000000 +S 1 + 1 0.233254 1.00000000 +S 1 + 1 0.664673 1.00000000 +P 1 + 1 0.284469 1.00000000 +P 1 + 1 0.847159 1.00000000 +P 1 + 1 2.522868 1.00000000 +D 1 + 1 0.665279 1.00000000 +D 1 + 1 2.048739 1.00000000 +F 1 + 1 1.421460 1.00000000 + HELIUM S 8 1 39.320931 0.01006570 @@ -122,23 +156,23 @@ G 1 1 0.422045 1.00000000 BORON -s 9 1.00 +s 9 1 11.76050 -0.0036757 -2 5.150520 0.0250517 +2 5.150520 0.0250517 3 2.578276 -0.1249228 4 1.290648 -0.0662874 5 0.646080 0.1007341 -6 0.323418 0.3375492 +6 0.323418 0.3375492 7 0.161898 0.4308431 -8 0.081044 0.2486558 +8 0.081044 0.2486558 9 0.040569 0.0317295 -s 1 1.00 -1 0.422217 1.000000 -s 1 1.00 +s 1 +1 0.422217 1.000000 +s 1 1 0.305133 1.000000 -s 1 1.00 +s 1 1 0.082968 1.000000 -p 9 1.00 +p 9 1 7.470701 0.0047397 2 3.735743 0.0376009 3 1.868068 0.0510600 @@ -148,27 +182,27 @@ p 9 1.00 7 0.116803 0.2850185 8 0.058408 0.1448808 9 0.029207 0.0176962 -p 1 1.00 +p 1 1 0.447031 1.000000 -p 1 1.00 +p 1 1 0.196614 1.000000 -p 1 1.00 +p 1 1 0.066445 1.000000 -d 1 1.00 +d 1 1 1.142614 1.000000 -d 1 1.00 +d 1 1 0.410733 1.000000 -d 1 1.00 +d 1 1 0.149100 1.000000 -f 1 1.00 +f 1 1 0.870011 1.000000 -f 1 1.00 +f 1 1 0.315902 1.000000 -g 1 1.00 +g 1 1 0.710746 1.000000 CARBON -s 9 1.00 +s 9 1 13.073594 0.0051583 2 6.541187 0.0603424 3 4.573411 -0.1978471 @@ -178,13 +212,13 @@ s 9 1.00 7 0.231300 0.4336405 8 0.102619 0.2131940 9 0.051344 0.0049848 -s 1 1.00 +s 1 1 0.846879 1.000000 -s 1 1.00 +s 1 1 0.269659 1.000000 -s 1 1.00 +s 1 1 0.109576 1.000000 -p 9 1.00 +p 9 1 9.934169 0.0209076 2 3.886955 0.0572698 3 1.871016 0.1122682 @@ -194,23 +228,23 @@ p 9 1.00 7 0.117063 0.2016934 8 0.058547 0.0453575 9 0.029281 0.0029775 -p 1 1.00 +p 1 1 0.804681 1.000000 -p 1 1.00 +p 1 1 0.313254 1.000000 -p 1 1.00 +p 1 1 0.105389 1.000000 -d 1 1.00 +d 1 1 2.013760 1.000000 -d 1 1.00 +d 1 1 0.684884 1.000000 -d 1 1.00 +d 1 1 0.240171 1.000000 -f 1 1.00 +f 1 1 0.457302 1.000000 -f 1 1.00 +f 1 1 1.324930 1.000000 -g 1 1.00 +g 1 1 1.034180 1.000000 NITROGEN @@ -413,12 +447,12 @@ S 10 8 0.120466 0.451564 9 0.065853 0.302904 10 0.035999 0.079545 -S 1 +S 1 1 0.347290 1.000000 -S 1 +S 1 1 0.142082 1.000000 S 1 - 1 0.058128 1.000000 + 1 0.058128 1.000000 P 10 1 1.570603 -0.002645 2 0.977752 -0.037850 @@ -431,23 +465,23 @@ P 10 9 0.035429 0.112350 10 0.022056 0.052665 P 1 - 1 0.868497 1.000000 + 1 0.868497 1.000000 P 1 - 1 0.350263 1.000000 + 1 0.350263 1.000000 P 1 - 1 0.141260 1.000000 + 1 0.141260 1.000000 D 1 - 1 0.641818 1.000000 + 1 0.641818 1.000000 D 1 - 1 0.240140 1.000000 + 1 0.240140 1.000000 D 1 - 1 0.089850 1.000000 + 1 0.089850 1.000000 F 1 - 1 0.407281 1.000000 + 1 0.407281 1.000000 F 1 - 1 0.159215 1.000000 + 1 0.159215 1.000000 G 1 - 1 0.351808 1.000000 + 1 0.351808 1.000000 SILICON S 10 @@ -461,14 +495,14 @@ S 10 8 0.155857 0.445219 9 0.086011 0.267230 10 0.047466 0.060787 -S 1 +S 1 1 0.488504 1.000000 -S 1 +S 1 1 0.199457 1.000000 -S 1 +S 1 1 0.081439 1.000000 -P 10 - 1 5.027868 -0.003242 +P 10 + 1 5.027868 -0.003242 2 2.867751 0.010649 3 1.635683 -0.049761 4 0.932947 -0.000017 @@ -478,23 +512,23 @@ P 10 8 0.098739 0.294696 9 0.056318 0.153898 10 0.032122 0.042337 -P 1 +P 1 1 1.225790 1.000000 -P 1 +P 1 1 0.501364 1.000000 -P 1 +P 1 1 0.205064 1.000000 -D 1 +D 1 1 0.997003 1.000000 -D 1 +D 1 1 0.365942 1.000000 -D 1 +D 1 1 0.134316 1.000000 -F 1 +F 1 1 0.549116 1.000000 -F 1 +F 1 1 0.214998 1.000000 -G 1 +G 1 1 0.459547 1.000000 PHOSPHORUS @@ -509,13 +543,13 @@ S 10 8 0.163080 0.376899 9 0.099853 0.152113 10 0.061140 0.054943 -S 1 +S 1 1 0.636005 1.000000 -S 1 +S 1 1 0.258590 1.000000 -S 1 +S 1 1 0.105139 1.000000 -P 10 +P 10 1 5.861284 -0.003160 2 3.406365 0.007462 3 1.979655 -0.060893 @@ -526,23 +560,23 @@ P 10 8 0.131245 0.276016 9 0.076275 0.134133 10 0.044328 0.040073 -P 1 +P 1 1 1.653678 1.000000 -P 1 +P 1 1 0.679946 1.000000 -P 1 +P 1 1 0.279575 1.000000 -D 1 +D 1 1 1.375779 1.000000 -D 1 +D 1 1 0.502887 1.000000 -D 1 +D 1 1 0.183820 1.000000 -F 1 +F 1 1 0.726730 1.000000 -F 1 +F 1 1 0.284724 1.000000 -G 1 +G 1 1 0.594990 1.000000 SULFUR @@ -557,13 +591,13 @@ S 10 8 0.241726 0.432098 9 0.135289 0.230974 10 0.075718 0.051205 -S 1 +S 1 1 0.818729 1.000000 -S 1 +S 1 1 0.332501 1.000000 -S 1 +S 1 1 0.135035 1.000000 -P 10 +P 10 1 6.808844 -0.003573 2 3.941560 0.001903 3 2.281723 -0.065016 @@ -574,23 +608,23 @@ P 10 8 0.148333 0.248015 9 0.085868 0.114905 10 0.049708 0.032934 -P 1 +P 1 1 2.088209 1.000000 -P 1 +P 1 1 0.838124 1.000000 -P 1 +P 1 1 0.336390 1.000000 -D 1 +D 1 1 1.681890 1.000000 -D 1 +D 1 1 0.613672 1.000000 -D 1 +D 1 1 0.223911 1.000000 -F 1 +F 1 1 0.898397 1.000000 -F 1 +F 1 1 0.339271 1.000000 -G 1 +G 1 1 0.691446 1.000000 CHLORINE @@ -605,14 +639,14 @@ S 10 8 0.298860 0.425061 9 0.169884 0.227195 10 0.096569 0.059828 -S 1 +S 1 1 1.038268 1.000000 -S 1 +S 1 1 0.418863 1.000000 -S 1 +S 1 1 0.168980 1.000000 -P 10 - 1 7.682894 -0.004609 +P 10 + 1 7.682894 -0.004609 2 4.507558 -0.001798 3 2.644587 -0.068614 4 1.551581 0.062352 @@ -622,23 +656,23 @@ P 10 8 0.183840 0.241328 9 0.107859 0.110223 10 0.063281 0.040289 -P 1 +P 1 1 2.626653 1.000000 -P 1 +P 1 1 1.069041 1.000000 -P 1 +P 1 1 0.435097 1.000000 -D 1 +D 1 1 2.102692 1.000000 -D 1 +D 1 1 0.763188 1.000000 -D 1 +D 1 1 0.277005 1.000000 -F 1 +F 1 1 1.139446 1.000000 -F 1 +F 1 1 0.434852 1.000000 -G 1 +G 1 1 0.844301 1.000000 ARGON @@ -652,15 +686,15 @@ S 10 7 0.625231 0.391895 8 0.357808 0.424724 9 0.204767 0.223240 - 10 0.117184 0.063299 -S 1 + 10 0.117184 0.063299 +S 1 1 1.261554 1.000000 -S 1 +S 1 1 0.507496 1.000000 -S 1 +S 1 1 0.204155 1.000000 -P 10 - 1 7.610920 -0.008071 +P 10 + 1 7.610920 -0.008071 2 4.581784 -0.012332 3 2.758240 -0.061298 4 1.660464 0.101944 @@ -670,23 +704,23 @@ P 10 8 0.218082 0.231893 9 0.131285 0.095994 10 0.079034 0.046211 -P 1 +P 1 1 3.256840 1.000000 -P 1 +P 1 1 1.339778 1.000000 -P 1 +P 1 1 0.551149 1.000000 -D 1 +D 1 1 2.467298 1.000000 -D 1 +D 1 1 0.904123 1.000000 -D 1 +D 1 1 0.331309 1.000000 -F 1 +F 1 1 1.430464 1.000000 -F 1 +F 1 1 0.561192 1.000000 -G 1 +G 1 1 1.018010 1.000000 POTASSIUM @@ -3237,3 +3271,4 @@ F 1 G 1 1 0.769765 1.00000000 +$END diff --git a/data/basis/cc-pvtz_ecp_ccecp b/data/basis/cc-pvtz_ecp_ccecp index 8045e350..057d84f7 100644 --- a/data/basis/cc-pvtz_ecp_ccecp +++ b/data/basis/cc-pvtz_ecp_ccecp @@ -1,3 +1,29 @@ +! Obtained from +! https://pseudopotentiallibrary.org + +$DATA + +HYDROGEN +S 8 + 1 23.843185 0.00411490 + 2 10.212443 0.01046440 + 3 4.374164 0.02801110 + 4 1.873529 0.07588620 + 5 0.802465 0.18210620 + 6 0.343709 0.34852140 + 7 0.147217 0.37823130 + 8 0.063055 0.11642410 +S 1 + 1 0.091791 1.00000000 +S 1 + 1 0.287637 1.00000000 +P 1 + 1 0.393954 1.00000000 +P 1 + 1 1.462694 1.00000000 +D 1 + 1 1.065841 1.00000000 + HELIUM S 8 1 39.320931 0.01006570 @@ -94,21 +120,21 @@ F 1 1 0.323452 1.00000000 BORON -s 9 1.00 +s 9 1 11.76050 -0.0036757 -2 5.150520 0.0250517 +2 5.150520 0.0250517 3 2.578276 -0.1249228 4 1.290648 -0.0662874 5 0.646080 0.1007341 -6 0.323418 0.3375492 +6 0.323418 0.3375492 7 0.161898 0.4308431 -8 0.081044 0.2486558 +8 0.081044 0.2486558 9 0.040569 0.0317295 -s 1 1.00 +s 1 1 0.626026 1.000000 -s 1 1.00 +s 1 1 0.092094 1.000000 -p 9 1.00 +p 9 1 7.470701 0.0047397 2 3.735743 0.0376009 3 1.868068 0.0510600 @@ -118,19 +144,19 @@ p 9 1.00 7 0.116803 0.2850185 8 0.058408 0.1448808 9 0.029207 0.0176962 -p 1 1.00 +p 1 1 0.235016 1.000000 -p 1 1.00 +p 1 1 0.082056 1.000000 -d 1 1.00 +d 1 1 0.699153 1.000000 -d 1 1.00 +d 1 1 0.207316 1.000000 -f 1 1.00 +f 1 1 0.478872 1.000000 CARBON -s 9 1.00 +s 9 1 13.073594 0.0051583 2 6.541187 0.0603424 3 4.573411 -0.1978471 @@ -140,11 +166,11 @@ s 9 1.00 7 0.231300 0.4336405 8 0.102619 0.2131940 9 0.051344 0.0049848 -s 1 1.00 +s 1 1 0.921552 1.000000 -s 1 1.00 +s 1 1 0.132800 1.000000 -p 9 1.00 +p 9 1 9.934169 0.0209076 2 3.886955 0.0572698 3 1.871016 0.1122682 @@ -154,15 +180,15 @@ p 9 1.00 7 0.117063 0.2016934 8 0.058547 0.0453575 9 0.029281 0.0029775 -p 1 1.00 +p 1 1 0.376742 1.000000 -p 1 1.00 +p 1 1 0.126772 1.000000 -d 1 1.00 +d 1 1 1.141611 1.000000 -d 1 1.00 +d 1 1 0.329486 1.000000 -f 1 1.00 +f 1 1 0.773485 1.000000 NITROGEN @@ -325,9 +351,9 @@ S 10 8 0.120466 0.451564 9 0.065853 0.302904 10 0.035999 0.079545 -S 1 +S 1 1 0.384847 1.000000 -S 1 +S 1 1 0.064802 1.000000 P 10 1 1.570603 -0.002645 @@ -341,15 +367,15 @@ P 10 9 0.035429 0.112350 10 0.022056 0.052665 P 1 - 1 0.276146 1.000000 + 1 0.276146 1.000000 P 1 - 1 0.045973 1.000000 + 1 0.045973 1.000000 D 1 - 1 0.354021 1.000000 + 1 0.354021 1.000000 D 1 - 1 0.114469 1.000000 + 1 0.114469 1.000000 F 1 - 1 0.256594 1.000000 + 1 0.256594 1.000000 SILICON S 10 @@ -363,12 +389,12 @@ S 10 8 0.155857 0.445219 9 0.086011 0.267230 10 0.047466 0.060787 -S 1 +S 1 1 0.528701 1.000000 -S 1 +S 1 1 0.090848 1.000000 -P 10 - 1 5.027868 -0.003242 +P 10 + 1 5.027868 -0.003242 2 2.867751 0.010649 3 1.635683 -0.049761 4 0.932947 -0.000017 @@ -378,15 +404,15 @@ P 10 8 0.098739 0.294696 9 0.056318 0.153898 10 0.032122 0.042337 -P 1 +P 1 1 0.411682 1.000000 -P 1 +P 1 1 0.070048 1.000000 -D 1 +D 1 1 0.524220 1.000000 -D 1 +D 1 1 0.168245 1.000000 -F 1 +F 1 1 0.350329 1.000000 PHOSPHORUS @@ -401,11 +427,11 @@ S 10 8 0.163080 0.376899 9 0.099853 0.152113 10 0.061140 0.054943 -S 1 +S 1 1 0.677625 1.000000 -S 1 +S 1 1 0.117987 1.000000 -P 10 +P 10 1 5.861284 -0.003160 2 3.406365 0.007462 3 1.979655 -0.060893 @@ -416,15 +442,15 @@ P 10 8 0.131245 0.276016 9 0.076275 0.134133 10 0.044328 0.040073 -P 1 +P 1 1 0.566577 1.000000 -P 1 +P 1 1 0.097308 1.000000 -D 1 +D 1 1 0.725126 1.000000 -D 1 +D 1 1 0.230876 1.000000 -F 1 +F 1 1 0.463938 1.000000 SULFUR @@ -439,11 +465,11 @@ S 10 8 0.241726 0.432098 9 0.135289 0.230974 10 0.075718 0.051205 -S 1 +S 1 1 0.833303 1.000000 -S 1 +S 1 1 0.149345 1.000000 -P 10 +P 10 1 6.808844 -0.003573 2 3.941560 0.001903 3 2.281723 -0.065016 @@ -454,15 +480,15 @@ P 10 8 0.148333 0.248015 9 0.085868 0.114905 10 0.049708 0.032934 -P 1 +P 1 1 0.708198 1.000000 -P 1 +P 1 1 0.114216 1.000000 -D 1 +D 1 1 0.921034 1.000000 -D 1 +D 1 1 0.289603 1.000000 -F 1 +F 1 1 0.565677 1.000000 CHLORINE @@ -477,12 +503,12 @@ S 10 8 0.298860 0.425061 9 0.169884 0.227195 10 0.096569 0.059828 -S 1 +S 1 1 1.020976 1.000000 -S 1 +S 1 1 0.186161 1.000000 -P 10 - 1 7.682894 -0.004609 +P 10 + 1 7.682894 -0.004609 2 4.507558 -0.001798 3 2.644587 -0.068614 4 1.551581 0.062352 @@ -492,15 +518,15 @@ P 10 8 0.183840 0.241328 9 0.107859 0.110223 10 0.063281 0.040289 -P 1 +P 1 1 0.899235 1.000000 -P 1 +P 1 1 0.143669 1.000000 -D 1 +D 1 1 1.172371 1.000000 -D 1 +D 1 1 0.363254 1.000000 -F 1 +F 1 1 0.720453 1.000000 ARGON @@ -514,13 +540,13 @@ S 10 7 0.625231 0.391895 8 0.357808 0.424724 9 0.204767 0.223240 - 10 0.117184 0.063299 -S 1 + 10 0.117184 0.063299 +S 1 1 1.218276 1.000000 -S 1 +S 1 1 0.225444 1.000000 -P 10 - 1 7.610920 -0.008071 +P 10 + 1 7.610920 -0.008071 2 4.581784 -0.012332 3 2.758240 -0.061298 4 1.660464 0.101944 @@ -530,15 +556,15 @@ P 10 8 0.218082 0.231893 9 0.131285 0.095994 10 0.079034 0.046211 -P 1 +P 1 1 1.112833 1.000000 -P 1 +P 1 1 0.178044 1.000000 -D 1 +D 1 1 1.452494 1.000000 -D 1 +D 1 1 0.444353 1.000000 -F 1 +F 1 1 0.913483 1.000000 POTASSIUM @@ -2549,3 +2575,4 @@ D 1 F 1 1 0.696837 1.00000000 +$END diff --git a/data/pseudo/ccecp b/data/pseudo/ccecp index 04af4c12..d7b5f76a 100644 --- a/data/pseudo/ccecp +++ b/data/pseudo/ccecp @@ -6,7 +6,6 @@ H GEN 0 1 1 0.00000000000000 2 1.000000000000000 - He GEN 0 1 3 2.000000 1 32.000000 @@ -15,7 +14,6 @@ He GEN 0 1 1 0.000000 2 1.0000000 - Li GEN 2 1 3 1.000 1 15.0000000000000 @@ -24,7 +22,6 @@ Li GEN 2 1 1 6.75286789026804 2 1.33024777689591 - Be GEN 2 1 4 2 1 17.94900205362972 @@ -34,7 +31,6 @@ Be GEN 2 1 1 12.66391859014478 2 2.487403700772570 - B GEN 2 1 3 3.00000 1 31.49298 @@ -79,7 +75,6 @@ F GEN 2 1 1 78.90177172847011 2 14.78076492090162 - Ne GEN 2 1 3 8.000 1 14.79351199705315 @@ -88,7 +83,6 @@ Ne GEN 2 1 1 81.62205749824426 2 16.55441468334002 - Na GEN 10 2 3 1.000000 1 4.311678 From 602e9e6fe751a38fd9bb66f5fa741aedfacd4e3d Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 11 May 2020 11:17:03 +0200 Subject: [PATCH 10/37] Working on normf --- ocaml/Input_ao_basis.ml | 67 ++++++++++++++++++++++++++++++++------- src/ao_basis/EZFIO.cfg | 12 +++++++ src/ao_basis/aos.irp.f | 37 ++++++++++++++------- src/cipsi/selection.irp.f | 13 ++++---- 4 files changed, 100 insertions(+), 29 deletions(-) diff --git a/ocaml/Input_ao_basis.ml b/ocaml/Input_ao_basis.ml index b0a66b75..f0b3e92c 100644 --- a/ocaml/Input_ao_basis.ml +++ b/ocaml/Input_ao_basis.ml @@ -13,6 +13,8 @@ module Ao_basis : sig ao_coef : AO_coef.t array; ao_expo : AO_expo.t array; ao_cartesian : bool; + ao_normalized : bool; + primitives_normalized : bool; } [@@deriving sexp] ;; val read : unit -> t option @@ -34,6 +36,8 @@ end = struct ao_coef : AO_coef.t array; ao_expo : AO_expo.t array; ao_cartesian : bool; + ao_normalized : bool; + primitives_normalized : bool; } [@@deriving sexp] ;; @@ -107,6 +111,24 @@ end = struct Ezfio.get_ao_basis_ao_cartesian () ;; + let read_ao_normalized () = + if not (Ezfio.has_ao_basis_ao_normalized()) then + get_default "ao_normalized" + |> bool_of_string + |> Ezfio.set_ao_basis_ao_normalized + ; + Ezfio.get_ao_basis_ao_normalized () + ;; + + let read_primitives_normalized () = + if not (Ezfio.has_ao_basis_primitives_normalized()) then + get_default "primitives_normalized" + |> bool_of_string + |> Ezfio.set_ao_basis_primitives_normalized + ; + Ezfio.get_ao_basis_primitives_normalized () + ;; + let to_long_basis b = let ao_num = AO_number.to_int b.ao_num in let gto_array = Array.init (AO_number.to_int b.ao_num) @@ -169,6 +191,8 @@ end = struct ao_coef ; ao_expo ; ao_cartesian ; + ao_normalized ; + primitives_normalized ; } = b in write_md5 b ; @@ -201,6 +225,8 @@ end = struct ~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ; Ezfio.set_ao_basis_ao_cartesian(ao_cartesian); + Ezfio.set_ao_basis_ao_normalized(ao_normalized); + Ezfio.set_ao_basis_primitives_normalized(primitives_normalized); let ao_coef = Array.to_list ao_coef @@ -233,6 +259,8 @@ end = struct ao_coef = read_ao_coef () ; ao_expo = read_ao_expo () ; ao_cartesian = read_ao_cartesian () ; + ao_normalized = read_ao_normalized () ; + primitives_normalized = read_primitives_normalized () ; } in to_md5 result @@ -340,7 +368,10 @@ end = struct in { ao_basis = name ; ao_num ; ao_prim_num ; ao_prim_num_max ; ao_nucl ; - ao_power ; ao_coef ; ao_expo ; ao_cartesian } + ao_power ; ao_coef ; ao_expo ; ao_cartesian ; + ao_normalized = bool_of_string @@ get_default "ao_normalized"; + primitives_normalized = bool_of_string @@ get_default "primitives_normalized"; + } ;; let reorder b = @@ -394,6 +425,14 @@ Cartesian coordinates (6d,10f,...) :: ao_cartesian = %s +Use normalized primitive functions :: + + primitives_normalized = %s + +Use normalized basis functions :: + + ao_normalized = %s + Basis set (read-only) :: %s @@ -407,6 +446,8 @@ Basis set (read-only) :: " (AO_basis_name.to_string b.ao_basis) (string_of_bool b.ao_cartesian) + (string_of_bool b.primitives_normalized) + (string_of_bool b.ao_normalized) (Basis.to_string short_basis |> String_ext.split ~on:'\n' |> List.map (fun x-> " "^x) @@ -434,16 +475,18 @@ Basis set (read-only) :: let to_string b = Printf.sprintf " -ao_basis = %s -ao_num = %s -ao_prim_num = %s -ao_prim_num_max = %s -ao_nucl = %s -ao_power = %s -ao_coef = %s -ao_expo = %s -ao_cartesian = %s -md5 = %s +ao_basis = %s +ao_num = %s +ao_prim_num = %s +ao_prim_num_max = %s +ao_nucl = %s +ao_power = %s +ao_coef = %s +ao_expo = %s +ao_cartesian = %s +ao_normalized = %s +primitives_normalized = %s +md5 = %s " (AO_basis_name.to_string b.ao_basis) (AO_number.to_string b.ao_num) @@ -459,6 +502,8 @@ md5 = %s (b.ao_expo |> Array.to_list |> List.map AO_expo.to_string |> String.concat ", ") (b.ao_cartesian |> string_of_bool) + (b.ao_normalized |> string_of_bool) + (b.primitives_normalized |> string_of_bool) (to_md5 b |> MD5.to_string ) ;; diff --git a/src/ao_basis/EZFIO.cfg b/src/ao_basis/EZFIO.cfg index c3e2761b..51d726da 100644 --- a/src/ao_basis/EZFIO.cfg +++ b/src/ao_basis/EZFIO.cfg @@ -55,3 +55,15 @@ doc: If |true|, use |AOs| in Cartesian coordinates (6d,10f,...) interface: ezfio, provider default: false +[ao_normalized] +type: logical +doc: Use normalized basis functions +interface: ezfio, provider +default: true + +[primitives_normalized] +type: logical +doc: Use normalized primitive functions +interface: ezfio, provider +default: true + diff --git a/src/ao_basis/aos.irp.f b/src/ao_basis/aos.irp.f index f2bf16f0..e95ac711 100644 --- a/src/ao_basis/aos.irp.f +++ b/src/ao_basis/aos.irp.f @@ -20,25 +20,38 @@ END_PROVIDER C_A(2) = 0.d0 C_A(3) = 0.d0 ao_coef_normalized = 0.d0 + do i=1,ao_num powA(1) = ao_power(i,1) powA(2) = ao_power(i,2) powA(3) = ao_power(i,3) - do j=1,ao_prim_num(i) - call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz) - ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm) - enddo + ! Normalization of the primitives + if (primitives_normalized) then + do j=1,ao_prim_num(i) + call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,j),powA,powA,overlap_x,overlap_y,overlap_z,norm,nz) + ao_coef_normalized(i,j) = ao_coef(i,j)/sqrt(norm) + enddo + else + do j=1,ao_prim_num(i) + ao_coef_normalized(i,j) = ao_coef(i,j) + enddo + endif + ! Normalization of the contracted basis functions - norm = 0.d0 - do j=1,ao_prim_num(i) - do k=1,ao_prim_num(i) - call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz) - norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k) - enddo - enddo - ao_coef_normalization_factor(i) = 1.d0/sqrt(norm) + if (ao_normalized) then + norm = 0.d0 + do j=1,ao_prim_num(i) + do k=1,ao_prim_num(i) + call overlap_gaussian_xyz(C_A,C_A,ao_expo(i,j),ao_expo(i,k),powA,powA,overlap_x,overlap_y,overlap_z,c,nz) + norm = norm+c*ao_coef_normalized(i,j)*ao_coef_normalized(i,k) + enddo + enddo + ao_coef_normalization_factor(i) = 1.d0/sqrt(norm) + else + ao_coef_normalization_factor(i) = 1.d0 + endif enddo END_PROVIDER diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index 5237ab94..cf5b9965 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -22,14 +22,14 @@ END_PROVIDER subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) implicit none BEGIN_DOC -! Updates the rPT2- and Variance- matching weights. +! Updates the PT2- and Variance- matching weights. END_DOC integer, intent(in) :: N_st double precision, intent(in) :: pt2(N_st) double precision, intent(in) :: variance(N_st) double precision, intent(in) :: norm(N_st) - double precision :: avg, rpt2(N_st), element, dt, x + double precision :: avg, pt2_rpt2(N_st), element, dt, x integer :: k integer, save :: i_iter=0 integer, parameter :: i_itermax = 1 @@ -49,12 +49,13 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) dt = 1.0d0 do k=1,N_st - rpt2(k) = pt2(k)/(1.d0 + norm(k)) + ! PT2 + rPT2 + pt2_rpt2(k) = pt2(k)* (1.d0 + 1.d0/(1.d0 + norm(k))) enddo - avg = sum(rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero + avg = sum(pt2_rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero do k=1,N_st - element = exp(dt*(rpt2(k)/avg -1.d0)) + element = exp(dt*(pt2_rpt2(k)/avg -1.d0)) element = min(2.0d0 , element) element = max(0.5d0 , element) memo_pt2(k,i_iter) = element @@ -71,7 +72,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) enddo threshold_davidson_pt2 = min(1.d-6, & - max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(rpt2(1:N_states)))) ) + max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(pt2(1:N_states)))) ) SOFT_TOUCH pt2_match_weight variance_match_weight threshold_davidson_pt2 end From e60d50447801937c78121b97443667d1d486d14b Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 11 May 2020 11:26:42 +0200 Subject: [PATCH 11/37] Added missing atoms to ccECP basis --- data/basis/aug-cc-pv5z_ecp_ccecp | 144 +++++++++++++++++++++++++++++++ data/basis/aug-cc-pvdz_ecp_ccecp | 72 ++++++++++++++++ data/basis/aug-cc-pvqz_ecp_ccecp | 116 +++++++++++++++++++++++++ data/basis/aug-cc-pvtz_ecp_ccecp | 92 ++++++++++++++++++++ data/basis/cc-pv5z_ecp_ccecp | 120 ++++++++++++++++++++++++++ data/basis/cc-pvdz_ecp_ccecp | 60 +++++++++++++ data/basis/cc-pvqz_ecp_ccecp | 96 +++++++++++++++++++++ data/basis/cc-pvtz_ecp_ccecp | 76 ++++++++++++++++ 8 files changed, 776 insertions(+) diff --git a/data/basis/aug-cc-pv5z_ecp_ccecp b/data/basis/aug-cc-pv5z_ecp_ccecp index 67df220e..15aa4d72 100644 --- a/data/basis/aug-cc-pv5z_ecp_ccecp +++ b/data/basis/aug-cc-pv5z_ecp_ccecp @@ -4312,4 +4312,148 @@ H 1 H 1 1 0.386056 1.00000000 +SODIUM +S 10 + 1 22.091548 -0.00006400 + 2 9.660603 0.00045200 + 3 4.224568 -0.00261600 + 4 1.847398 0.02430900 + 5 0.807864 -0.09998900 + 6 0.353278 -0.10980100 + 7 0.154488 0.03299300 + 8 0.067557 0.37763000 + 9 0.029543 0.40045900 + 10 0.012919 0.07245300 +S 1 + 1 0.007901 1.00000000 +S 1 + 1 0.016120 1.00000000 +S 1 + 1 0.032890 1.00000000 +S 1 + 1 0.067106 1.00000000 +S 1 + 1 0.136918 1.00000000 +P 10 + 1 9.294210 0.00001100 + 2 4.233556 -0.00008100 + 3 1.928405 0.00095500 + 4 0.878398 -0.00627800 + 5 0.400114 -0.00916500 + 6 0.182254 0.01121400 + 7 0.083018 0.06407600 + 8 0.037815 0.02733600 + 9 0.017225 0.02760300 + 10 0.007846 -0.00537400 +P 1 + 1 0.005761 1.00000000 +P 1 + 1 0.013420 1.00000000 +P 1 + 1 0.031260 1.00000000 +P 1 + 1 0.072816 1.00000000 +P 1 + 1 0.169614 1.00000000 +D 1 + 1 0.027418 1.00000000 +D 1 + 1 0.048700 1.00000000 +D 1 + 1 0.086500 1.00000000 +D 1 + 1 0.153640 1.00000000 +D 1 + 1 0.272892 1.00000000 +F 1 + 1 0.056135 1.00000000 +F 1 + 1 0.103600 1.00000000 +F 1 + 1 0.191200 1.00000000 +F 1 + 1 0.352871 1.00000000 +G 1 + 1 0.069771 1.00000000 +G 1 + 1 0.172200 1.00000000 +G 1 + 1 0.425000 1.00000000 +H 1 + 1 0.080000 1.00000000 +H 1 + 1 0.200000 1.00000000 + +MAGNESIUM +S 10 + 1 51.711283 0.00001300 + 2 22.892200 -0.00007900 + 3 10.134207 0.00038800 + 4 4.486338 -0.00555700 + 5 1.986068 0.04709800 + 6 0.879218 -0.18005200 + 7 0.389223 -0.07386000 + 8 0.172306 0.23765800 + 9 0.076279 0.58477700 + 10 0.033768 0.23422500 +S 1 + 1 0.013285 1.00000000 +S 1 + 1 0.030148 1.00000000 +S 1 + 1 0.068414 1.00000000 +S 1 + 1 0.155252 1.00000000 +S 1 + 1 0.352312 1.00000000 +P 10 + 1 13.152061 0.00001800 + 2 6.979476 -0.00004700 + 3 3.703836 0.00057800 + 4 1.965535 0.00074300 + 5 1.043061 -0.00069400 + 6 0.553527 -0.00734300 + 7 0.293743 0.01552600 + 8 0.155882 -0.00661900 + 9 0.082723 0.07163400 + 10 0.043899 -0.01927600 +P 1 + 1 0.008839 1.00000000 +P 1 + 1 0.018268 1.00000000 +P 1 + 1 0.037758 1.00000000 +P 1 + 1 0.078039 1.00000000 +P 1 + 1 0.161292 1.00000000 +D 1 + 1 0.049386 1.00000000 +D 1 + 1 0.108641 1.00000000 +D 1 + 1 0.238992 1.00000000 +D 1 + 1 0.525745 1.00000000 +D 1 + 1 1.156556 1.00000000 +F 1 + 1 0.091063 1.00000000 +F 1 + 1 0.155101 1.00000000 +F 1 + 1 0.264174 1.00000000 +F 1 + 1 0.449952 1.00000000 +G 1 + 1 0.129745 1.00000000 +G 1 + 1 0.240029 1.00000000 +G 1 + 1 0.444056 1.00000000 +H 1 + 1 0.150114 1.00000000 +H 1 + 1 0.375278 1.00000000 + $END diff --git a/data/basis/aug-cc-pvdz_ecp_ccecp b/data/basis/aug-cc-pvdz_ecp_ccecp index b95d4c21..19218489 100644 --- a/data/basis/aug-cc-pvdz_ecp_ccecp +++ b/data/basis/aug-cc-pvdz_ecp_ccecp @@ -2095,4 +2095,76 @@ D 1 D 1 1 0.200927 1.00000000 +SODIUM +S 10 + 1 22.091548 -0.00006400 + 2 9.660603 0.00045200 + 3 4.224568 -0.00261600 + 4 1.847398 0.02430900 + 5 0.807864 -0.09998900 + 6 0.353278 -0.10980100 + 7 0.154488 0.03299300 + 8 0.067557 0.37763000 + 9 0.029543 0.40045900 + 10 0.012919 0.07245300 +S 1 + 1 0.065057 1.00000000 +S 1 + 1 0.026027 1.00000000 +P 10 + 1 9.294210 0.00001100 + 2 4.233556 -0.00008100 + 3 1.928405 0.00095500 + 4 0.878398 -0.00627800 + 5 0.400114 -0.00916500 + 6 0.182254 0.01121400 + 7 0.083018 0.06407600 + 8 0.037815 0.02733600 + 9 0.017225 0.02760300 + 10 0.007846 -0.00537400 +P 1 + 1 0.085299 1.00000000 +P 1 + 1 0.034129 1.00000000 +D 1 + 1 0.117459 1.00000000 +D 1 + 1 0.046975 1.00000000 + +MAGNESIUM +S 10 + 1 51.711283 0.00001300 + 2 22.892200 -0.00007900 + 3 10.134207 0.00038800 + 4 4.486338 -0.00555700 + 5 1.986068 0.04709800 + 6 0.879218 -0.18005200 + 7 0.389223 -0.07386000 + 8 0.172306 0.23765800 + 9 0.076279 0.58477700 + 10 0.033768 0.23422500 +S 1 + 1 0.125638 1.00000000 +S 1 + 1 0.050283 1.00000000 +P 10 + 1 13.152061 0.00001800 + 2 6.979476 -0.00004700 + 3 3.703836 0.00057800 + 4 1.965535 0.00074300 + 5 1.043061 -0.00069400 + 6 0.553527 -0.00734300 + 7 0.293743 0.01552600 + 8 0.155882 -0.00661900 + 9 0.082723 0.07163400 + 10 0.043899 -0.01927600 +P 1 + 1 0.412739 1.00000000 +P 1 + 1 0.165957 1.00000000 +D 1 + 1 0.235359 1.00000000 +D 1 + 1 0.093299 1.00000000 + $END diff --git a/data/basis/aug-cc-pvqz_ecp_ccecp b/data/basis/aug-cc-pvqz_ecp_ccecp index 63ee372f..ef2ae7aa 100644 --- a/data/basis/aug-cc-pvqz_ecp_ccecp +++ b/data/basis/aug-cc-pvqz_ecp_ccecp @@ -3511,4 +3511,120 @@ G 1 G 1 1 0.307906 1.00000000 +SODIUM +S 10 + 1 22.091548 -0.00006400 + 2 9.660603 0.00045200 + 3 4.224568 -0.00261600 + 4 1.847398 0.02430900 + 5 0.807864 -0.09998900 + 6 0.353278 -0.10980100 + 7 0.154488 0.03299300 + 8 0.067557 0.37763000 + 9 0.029543 0.40045900 + 10 0.012919 0.07245300 +S 1 + 1 0.010732 1.00000000 +S 1 + 1 0.021902 1.00000000 +S 1 + 1 0.044699 1.00000000 +S 1 + 1 0.091224 1.00000000 +P 10 + 1 9.294210 0.00001100 + 2 4.233556 -0.00008100 + 3 1.928405 0.00095500 + 4 0.878398 -0.00627800 + 5 0.400114 -0.00916500 + 6 0.182254 0.01121400 + 7 0.083018 0.06407600 + 8 0.037815 0.02733600 + 9 0.017225 0.02760300 + 10 0.007846 -0.00537400 +P 1 + 1 0.009547 1.00000000 +P 1 + 1 0.022245 1.00000000 +P 1 + 1 0.051828 1.00000000 +P 1 + 1 0.120755 1.00000000 +D 1 + 1 0.029496 1.00000000 +D 1 + 1 0.052397 1.00000000 +D 1 + 1 0.093077 1.00000000 +D 1 + 1 0.165341 1.00000000 +F 1 + 1 0.056011 1.00000000 +F 1 + 1 0.103375 1.00000000 +F 1 + 1 0.190793 1.00000000 +G 1 + 1 0.069310 1.00000000 +G 1 + 1 0.173274 1.00000000 + +MAGNESIUM +S 10 + 1 51.711283 0.00001300 + 2 22.892200 -0.00007900 + 3 10.134207 0.00038800 + 4 4.486338 -0.00555700 + 5 1.986068 0.04709800 + 6 0.879218 -0.18005200 + 7 0.389223 -0.07386000 + 8 0.172306 0.23765800 + 9 0.076279 0.58477700 + 10 0.033768 0.23422500 +S 1 + 1 0.033077 1.00000000 +S 1 + 1 0.073113 1.00000000 +S 1 + 1 0.161610 1.00000000 +S 1 + 1 0.357224 1.00000000 +P 10 + 1 13.152061 0.00001800 + 2 6.979476 -0.00004700 + 3 3.703836 0.00057800 + 4 1.965535 0.00074300 + 5 1.043061 -0.00069400 + 6 0.553527 -0.00734300 + 7 0.293743 0.01552600 + 8 0.155882 -0.00661900 + 9 0.082723 0.07163400 + 10 0.043899 -0.01927600 +P 1 + 1 0.016982 1.00000000 +P 1 + 1 0.036270 1.00000000 +P 1 + 1 0.077463 1.00000000 +P 1 + 1 0.165441 1.00000000 +D 1 + 1 0.054472 1.00000000 +D 1 + 1 0.101651 1.00000000 +D 1 + 1 0.189695 1.00000000 +D 1 + 1 0.353995 1.00000000 +F 1 + 1 0.107871 1.00000000 +F 1 + 1 0.213707 1.00000000 +F 1 + 1 0.423382 1.00000000 +G 1 + 1 0.133430 1.00000000 +G 1 + 1 0.333120 1.00000000 + $END diff --git a/data/basis/aug-cc-pvtz_ecp_ccecp b/data/basis/aug-cc-pvtz_ecp_ccecp index b2e75635..3289bf45 100644 --- a/data/basis/aug-cc-pvtz_ecp_ccecp +++ b/data/basis/aug-cc-pvtz_ecp_ccecp @@ -2771,4 +2771,96 @@ F 1 F 1 1 0.278735 1.00000000 +SODIUM +S 10 + 1 22.091548 -0.00006400 + 2 9.660603 0.00045200 + 3 4.224568 -0.00261600 + 4 1.847398 0.02430900 + 5 0.807864 -0.09998900 + 6 0.353278 -0.10980100 + 7 0.154488 0.03299300 + 8 0.067557 0.37763000 + 9 0.029543 0.40045900 + 10 0.012919 0.07245300 +S 1 + 1 0.022026 1.00000000 +S 1 + 1 0.055057 1.00000000 +S 1 + 1 0.137621 1.00000000 +P 10 + 1 9.294210 0.00001100 + 2 4.233556 -0.00008100 + 3 1.928405 0.00095500 + 4 0.878398 -0.00627800 + 5 0.400114 -0.00916500 + 6 0.182254 0.01121400 + 7 0.083018 0.06407600 + 8 0.037815 0.02733600 + 9 0.017225 0.02760300 + 10 0.007846 -0.00537400 +P 1 + 1 0.030128 1.00000000 +P 1 + 1 0.075299 1.00000000 +P 1 + 1 0.188193 1.00000000 +D 1 + 1 0.046975 1.00000000 +D 1 + 1 0.117459 1.00000000 +D 1 + 1 0.293702 1.00000000 +F 1 + 1 0.055880 1.00000000 +F 1 + 1 0.139700 1.00000000 + +MAGNESIUM +S 10 + 1 51.711283 0.00001300 + 2 22.892200 -0.00007900 + 3 10.134207 0.00038800 + 4 4.486338 -0.00555700 + 5 1.986068 0.04709800 + 6 0.879218 -0.18005200 + 7 0.389223 -0.07386000 + 8 0.172306 0.23765800 + 9 0.076279 0.58477700 + 10 0.033768 0.23422500 +S 1 + 1 0.011896 1.00000000 +S 1 + 1 0.050770 1.00000000 +S 1 + 1 0.216678 1.00000000 +P 10 + 1 13.152061 0.00001800 + 2 6.979476 -0.00004700 + 3 3.703836 0.00057800 + 4 1.965535 0.00074300 + 5 1.043061 -0.00069400 + 6 0.553527 -0.00734300 + 7 0.293743 0.01552600 + 8 0.155882 -0.00661900 + 9 0.082723 0.07163400 + 10 0.043899 -0.01927600 +P 1 + 1 0.041631 1.00000000 +P 1 + 1 0.079564 1.00000000 +P 1 + 1 0.152062 1.00000000 +D 1 + 1 0.055493 1.00000000 +D 1 + 1 0.126659 1.00000000 +D 1 + 1 0.289092 1.00000000 +F 1 + 1 0.103982 1.00000000 +F 1 + 1 0.253861 1.00000000 + $END diff --git a/data/basis/cc-pv5z_ecp_ccecp b/data/basis/cc-pv5z_ecp_ccecp index f8b9d8a9..63bc9210 100644 --- a/data/basis/cc-pv5z_ecp_ccecp +++ b/data/basis/cc-pv5z_ecp_ccecp @@ -4033,4 +4033,124 @@ G 1 H 1 1 0.965141 1.00000000 +SODIUM +S 10 + 1 22.091548 -0.00006400 + 2 9.660603 0.00045200 + 3 4.224568 -0.00261600 + 4 1.847398 0.02430900 + 5 0.807864 -0.09998900 + 6 0.353278 -0.10980100 + 7 0.154488 0.03299300 + 8 0.067557 0.37763000 + 9 0.029543 0.40045900 + 10 0.012919 0.07245300 +S 1 + 1 0.016120 1.00000000 +S 1 + 1 0.032890 1.00000000 +S 1 + 1 0.067106 1.00000000 +S 1 + 1 0.136918 1.00000000 +P 10 + 1 9.294210 0.00001100 + 2 4.233556 -0.00008100 + 3 1.928405 0.00095500 + 4 0.878398 -0.00627800 + 5 0.400114 -0.00916500 + 6 0.182254 0.01121400 + 7 0.083018 0.06407600 + 8 0.037815 0.02733600 + 9 0.017225 0.02760300 + 10 0.007846 -0.00537400 +P 1 + 1 0.013420 1.00000000 +P 1 + 1 0.031260 1.00000000 +P 1 + 1 0.072816 1.00000000 +P 1 + 1 0.169614 1.00000000 +D 1 + 1 0.048700 1.00000000 +D 1 + 1 0.086500 1.00000000 +D 1 + 1 0.153640 1.00000000 +D 1 + 1 0.272892 1.00000000 +F 1 + 1 0.103600 1.00000000 +F 1 + 1 0.191200 1.00000000 +F 1 + 1 0.352871 1.00000000 +G 1 + 1 0.172200 1.00000000 +G 1 + 1 0.425000 1.00000000 +H 1 + 1 0.200000 1.00000000 + +MAGNESIUM +S 10 + 1 51.711283 0.00001300 + 2 22.892200 -0.00007900 + 3 10.134207 0.00038800 + 4 4.486338 -0.00555700 + 5 1.986068 0.04709800 + 6 0.879218 -0.18005200 + 7 0.389223 -0.07386000 + 8 0.172306 0.23765800 + 9 0.076279 0.58477700 + 10 0.033768 0.23422500 +S 1 + 1 0.029521 1.00000000 +S 1 + 1 0.066995 1.00000000 +S 1 + 1 0.152041 1.00000000 +S 1 + 1 0.345047 1.00000000 +P 10 + 1 13.152061 0.00001800 + 2 6.979476 -0.00004700 + 3 3.703836 0.00057800 + 4 1.965535 0.00074300 + 5 1.043061 -0.00069400 + 6 0.553527 -0.00734300 + 7 0.293743 0.01552600 + 8 0.155882 -0.00661900 + 9 0.082723 0.07163400 + 10 0.043899 -0.01927600 +P 1 + 1 0.019717 1.00000000 +P 1 + 1 0.040022 1.00000000 +P 1 + 1 0.081236 1.00000000 +P 1 + 1 0.164892 1.00000000 +D 1 + 1 0.109774 1.00000000 +D 1 + 1 0.241489 1.00000000 +D 1 + 1 0.531245 1.00000000 +D 1 + 1 1.168674 1.00000000 +F 1 + 1 0.154893 1.00000000 +F 1 + 1 0.263812 1.00000000 +F 1 + 1 0.449319 1.00000000 +G 1 + 1 0.239979 1.00000000 +G 1 + 1 0.443952 1.00000000 +H 1 + 1 0.374983 1.00000000 + $END diff --git a/data/basis/cc-pvdz_ecp_ccecp b/data/basis/cc-pvdz_ecp_ccecp index 039ac24e..0561d479 100644 --- a/data/basis/cc-pvdz_ecp_ccecp +++ b/data/basis/cc-pvdz_ecp_ccecp @@ -1968,4 +1968,64 @@ P 1 D 1 1 0.502317 1.00000000 +SODIUM +S 10 + 1 22.091548 -0.00006400 + 2 9.660603 0.00045200 + 3 4.224568 -0.00261600 + 4 1.847398 0.02430900 + 5 0.807864 -0.09998900 + 6 0.353278 -0.10980100 + 7 0.154488 0.03299300 + 8 0.067557 0.37763000 + 9 0.029543 0.40045900 + 10 0.012919 0.07245300 +S 1 + 1 0.120857 1.00000000 +P 10 + 1 9.294210 0.00001100 + 2 4.233556 -0.00008100 + 3 1.928405 0.00095500 + 4 0.878398 -0.00627800 + 5 0.400114 -0.00916500 + 6 0.182254 0.01121400 + 7 0.083018 0.06407600 + 8 0.037815 0.02733600 + 9 0.017225 0.02760300 + 10 0.007846 -0.00537400 +P 1 + 1 0.070941 1.00000000 +D 1 + 1 0.085542 1.00000000 + +MAGNESIUM +S 10 + 1 51.711283 0.00001300 + 2 22.892200 -0.00007900 + 3 10.134207 0.00038800 + 4 4.486338 -0.00555700 + 5 1.986068 0.04709800 + 6 0.879218 -0.18005200 + 7 0.389223 -0.07386000 + 8 0.172306 0.23765800 + 9 0.076279 0.58477700 + 10 0.033768 0.23422500 +S 1 + 1 0.029784 1.00000000 +P 10 + 1 13.152061 0.00001800 + 2 6.979476 -0.00004700 + 3 3.703836 0.00057800 + 4 1.965535 0.00074300 + 5 1.043061 -0.00069400 + 6 0.553527 -0.00734300 + 7 0.293743 0.01552600 + 8 0.155882 -0.00661900 + 9 0.082723 0.07163400 + 10 0.043899 -0.01927600 +P 1 + 1 0.020348 1.00000000 +D 1 + 1 0.145290 1.00000000 + $END diff --git a/data/basis/cc-pvqz_ecp_ccecp b/data/basis/cc-pvqz_ecp_ccecp index 82e545ab..407577b0 100644 --- a/data/basis/cc-pvqz_ecp_ccecp +++ b/data/basis/cc-pvqz_ecp_ccecp @@ -3271,4 +3271,100 @@ F 1 G 1 1 0.769765 1.00000000 +SODIUM +S 10 + 1 22.091548 -0.00006400 + 2 9.660603 0.00045200 + 3 4.224568 -0.00261600 + 4 1.847398 0.02430900 + 5 0.807864 -0.09998900 + 6 0.353278 -0.10980100 + 7 0.154488 0.03299300 + 8 0.067557 0.37763000 + 9 0.029543 0.40045900 + 10 0.012919 0.07245300 +S 1 + 1 0.016120 1.00000000 +S 1 + 1 0.032890 1.00000000 +S 1 + 1 0.067106 1.00000000 +P 10 + 1 9.294210 0.00001100 + 2 4.233556 -0.00008100 + 3 1.928405 0.00095500 + 4 0.878398 -0.00627800 + 5 0.400114 -0.00916500 + 6 0.182254 0.01121400 + 7 0.083018 0.06407600 + 8 0.037815 0.02733600 + 9 0.017225 0.02760300 + 10 0.007846 -0.00537400 +P 1 + 1 0.013420 1.00000000 +P 1 + 1 0.031260 1.00000000 +P 1 + 1 0.072816 1.00000000 +D 1 + 1 0.048700 1.00000000 +D 1 + 1 0.086500 1.00000000 +D 1 + 1 0.153640 1.00000000 +F 1 + 1 0.103600 1.00000000 +F 1 + 1 0.191200 1.00000000 +G 1 + 1 0.172200 1.00000000 + +MAGNESIUM +S 10 + 1 51.711283 0.00001300 + 2 22.892200 -0.00007900 + 3 10.134207 0.00038800 + 4 4.486338 -0.00555700 + 5 1.986068 0.04709800 + 6 0.879218 -0.18005200 + 7 0.389223 -0.07386000 + 8 0.172306 0.23765800 + 9 0.076279 0.58477700 + 10 0.033768 0.23422500 +S 1 + 1 0.030897 1.00000000 +S 1 + 1 0.069571 1.00000000 +S 1 + 1 0.156651 1.00000000 +P 10 + 1 13.152061 0.00001800 + 2 6.979476 -0.00004700 + 3 3.703836 0.00057800 + 4 1.965535 0.00074300 + 5 1.043061 -0.00069400 + 6 0.553527 -0.00734300 + 7 0.293743 0.01552600 + 8 0.155882 -0.00661900 + 9 0.082723 0.07163400 + 10 0.043899 -0.01927600 +P 1 + 1 0.025392 1.00000000 +P 1 + 1 0.064751 1.00000000 +P 1 + 1 0.165122 1.00000000 +D 1 + 1 0.105834 1.00000000 +D 1 + 1 0.194029 1.00000000 +D 1 + 1 0.355719 1.00000000 +F 1 + 1 0.180053 1.00000000 +F 1 + 1 0.357087 1.00000000 +G 1 + 1 0.306900 1.00000000 + $END diff --git a/data/basis/cc-pvtz_ecp_ccecp b/data/basis/cc-pvtz_ecp_ccecp index 057d84f7..5444de91 100644 --- a/data/basis/cc-pvtz_ecp_ccecp +++ b/data/basis/cc-pvtz_ecp_ccecp @@ -2575,4 +2575,80 @@ D 1 F 1 1 0.696837 1.00000000 +SODIUM +S 10 + 1 22.091548 -0.00006400 + 2 9.660603 0.00045200 + 3 4.224568 -0.00261600 + 4 1.847398 0.02430900 + 5 0.807864 -0.09998900 + 6 0.353278 -0.10980100 + 7 0.154488 0.03299300 + 8 0.067557 0.37763000 + 9 0.029543 0.40045900 + 10 0.012919 0.07245300 +S 1 + 1 0.023820 1.00000000 +S 1 + 1 0.454000 1.00000000 +P 10 + 1 9.294210 0.00001100 + 2 4.233556 -0.00008100 + 3 1.928405 0.00095500 + 4 0.878398 -0.00627800 + 5 0.400114 -0.00916500 + 6 0.182254 0.01121400 + 7 0.083018 0.06407600 + 8 0.037815 0.02733600 + 9 0.017225 0.02760300 + 10 0.007846 -0.00537400 +P 1 + 1 0.015000 1.00000000 +P 1 + 1 0.037340 1.00000000 +D 1 + 1 0.063600 1.00000000 +D 1 + 1 0.136700 1.00000000 +F 1 + 1 0.139700 1.00000000 + +MAGNESIUM +S 10 + 1 51.711283 0.00001300 + 2 22.892200 -0.00007900 + 3 10.134207 0.00038800 + 4 4.486338 -0.00555700 + 5 1.986068 0.04709800 + 6 0.879218 -0.18005200 + 7 0.389223 -0.07386000 + 8 0.172306 0.23765800 + 9 0.076279 0.58477700 + 10 0.033768 0.23422500 +S 1 + 1 0.036514 1.00000000 +S 1 + 1 0.167485 1.00000000 +P 10 + 1 13.152061 0.00001800 + 2 6.979476 -0.00004700 + 3 3.703836 0.00057800 + 4 1.965535 0.00074300 + 5 1.043061 -0.00069400 + 6 0.553527 -0.00734300 + 7 0.293743 0.01552600 + 8 0.155882 -0.00661900 + 9 0.082723 0.07163400 + 10 0.043899 -0.01927600 +P 1 + 1 0.030867 1.00000000 +P 1 + 1 0.072377 1.00000000 +D 1 + 1 0.122209 1.00000000 +D 1 + 1 0.286399 1.00000000 +F 1 + 1 0.250810 1.00000000 + $END From e864eb1cf383d69c80f9edacaa93211ccfb7b8e7 Mon Sep 17 00:00:00 2001 From: Emmanuel Giner Date: Mon, 11 May 2020 16:04:16 +0200 Subject: [PATCH 12/37] added the possibility to use no_vvvv integrals from EZFIO --- src/becke_numerical_grid/EZFIO.cfg | 19 +++++++++++++ src/becke_numerical_grid/grid_becke.irp.f | 7 ++++- src/becke_numerical_grid/list_angular_grid | 32 ++++++++++++++++++++++ src/casscf/casscf.irp.f | 1 + src/mo_two_e_ints/EZFIO.cfg | 6 ++++ src/mo_two_e_ints/four_idx_novvvv.irp.f | 16 ++++++----- src/utils/integration.irp.f | 1 - src/utils/shank.irp.f | 29 +++++++++++++------- 8 files changed, 92 insertions(+), 19 deletions(-) create mode 100644 src/becke_numerical_grid/list_angular_grid diff --git a/src/becke_numerical_grid/EZFIO.cfg b/src/becke_numerical_grid/EZFIO.cfg index ca2100a1..17e8fd90 100644 --- a/src/becke_numerical_grid/EZFIO.cfg +++ b/src/becke_numerical_grid/EZFIO.cfg @@ -14,3 +14,22 @@ type: double precision doc: threshold on the weight of a given grid point interface: ezfio,provider,ocaml default: 1.e-20 + +[my_grid_becke] +type: logical +doc: if True, the number of angular and radial grid points are read from EZFIO +interface: ezfio,provider,ocaml +default: False + +[my_n_pt_r_grid] +type: integer +doc: Number of radial grid points given from input +interface: ezfio,provider,ocaml +default: 300 + +[my_n_pt_a_grid] +type: integer +doc: Number of angular grid points given from input. Warning, this number cannot be any integer. See file list_angular_grid +interface: ezfio,provider,ocaml +default: 1202 + diff --git a/src/becke_numerical_grid/grid_becke.irp.f b/src/becke_numerical_grid/grid_becke.irp.f index e72f6460..bedf0a84 100644 --- a/src/becke_numerical_grid/grid_becke.irp.f +++ b/src/becke_numerical_grid/grid_becke.irp.f @@ -8,7 +8,8 @@ ! ! These numbers are automatically set by setting the grid_type_sgn parameter END_DOC -select case (grid_type_sgn) +if(.not.my_grid_becke)then + select case (grid_type_sgn) case(0) n_points_radial_grid = 23 n_points_integration_angular = 170 @@ -25,6 +26,10 @@ select case (grid_type_sgn) write(*,*) '!!! Quadrature grid not available !!!' stop end select +else + n_points_radial_grid = my_n_pt_r_grid + n_points_integration_angular = my_n_pt_a_grid +endif END_PROVIDER BEGIN_PROVIDER [integer, n_points_grid_per_atom] diff --git a/src/becke_numerical_grid/list_angular_grid b/src/becke_numerical_grid/list_angular_grid new file mode 100644 index 00000000..252c7432 --- /dev/null +++ b/src/becke_numerical_grid/list_angular_grid @@ -0,0 +1,32 @@ +0006 +0014 +0026 +0038 +0050 +0074 +0086 +0110 +0146 +0170 +0194 +0230 +0266 +0302 +0350 +0434 +0590 +0770 +0974 +1202 +1454 +1730 +2030 +2354 +2702 +3074 +3470 +3890 +4334 +4802 +5294 +5810 diff --git a/src/casscf/casscf.irp.f b/src/casscf/casscf.irp.f index d83aa271..950cfd55 100644 --- a/src/casscf/casscf.irp.f +++ b/src/casscf/casscf.irp.f @@ -5,6 +5,7 @@ program casscf END_DOC call reorder_orbitals_for_casscf no_vvvv_integrals = .True. + touch no_vvvv_integrals pt2_max = 0.02 SOFT_TOUCH no_vvvv_integrals pt2_max call run_stochastic_cipsi diff --git a/src/mo_two_e_ints/EZFIO.cfg b/src/mo_two_e_ints/EZFIO.cfg index bec74552..ea47c51c 100644 --- a/src/mo_two_e_ints/EZFIO.cfg +++ b/src/mo_two_e_ints/EZFIO.cfg @@ -11,3 +11,9 @@ interface: ezfio,provider,ocaml default: 1.e-15 ezfio_name: threshold_mo +[no_vvvv_integrals] +type: logical +doc: If `True`, computes all integrals except for the integrals having 3 or 4 virtual indices +interface: ezfio,provider,ocaml +default: false + diff --git a/src/mo_two_e_ints/four_idx_novvvv.irp.f b/src/mo_two_e_ints/four_idx_novvvv.irp.f index 054d0a35..a4cdfd52 100644 --- a/src/mo_two_e_ints/four_idx_novvvv.irp.f +++ b/src/mo_two_e_ints/four_idx_novvvv.irp.f @@ -1,11 +1,11 @@ -BEGIN_PROVIDER [ logical, no_vvvv_integrals ] - implicit none - BEGIN_DOC +!BEGIN_PROVIDER [ logical, no_vvvv_integrals ] +! implicit none +! BEGIN_DOC ! If `True`, computes all integrals except for the integrals having 3 or 4 virtual indices - END_DOC - - no_vvvv_integrals = .False. -END_PROVIDER +! END_DOC +! +! no_vvvv_integrals = .False. +!END_PROVIDER BEGIN_PROVIDER [ double precision, mo_coef_novirt, (ao_num,n_core_inact_act_orb) ] implicit none @@ -56,6 +56,8 @@ subroutine four_idx_novvvv BEGIN_DOC ! Retransform MO integrals for next CAS-SCF step END_DOC + print*,'Using partial transformation' + print*,'It will not transform all integrals with at least 3 indices within the virtuals' integer :: i,j,k,l,n_integrals double precision, allocatable :: f(:,:,:), f2(:,:,:), d(:,:), T(:,:,:,:), T2(:,:,:,:) double precision, external :: get_ao_two_e_integral diff --git a/src/utils/integration.irp.f b/src/utils/integration.irp.f index 3ff1bb42..c907e425 100644 --- a/src/utils/integration.irp.f +++ b/src/utils/integration.irp.f @@ -75,7 +75,6 @@ subroutine give_explicit_poly_and_gaussian(P_new,P_center,p,fact_k,iorder,alpha, P_new(0,1) = 0.d0 P_new(0,2) = 0.d0 P_new(0,3) = 0.d0 - !DIR$ FORCEINLINE call gaussian_product(alpha,A_center,beta,B_center,fact_k,p,P_center) if (fact_k < thresh) then diff --git a/src/utils/shank.irp.f b/src/utils/shank.irp.f index 238538f3..d459399f 100644 --- a/src/utils/shank.irp.f +++ b/src/utils/shank.irp.f @@ -1,17 +1,26 @@ -double precision function shank3_f(array,n,nmax) +double precision function shank_general(array,n,nmax) implicit none integer, intent(in) :: n,nmax double precision, intent(in) :: array(0:nmax) ! array of the partial sums - integer :: ntmp - double precision :: shank1(0:nmax),shank2(0:nmax),shank3(0:nmax) + integer :: ntmp,i + double precision :: sum(0:nmax),shank1(0:nmax) + if(n.lt.3)then + print*,'You asked to Shank a sum but the order is smaller than 3 ...' + print*,'n = ',n + print*,'stopping ....' + stop + endif ntmp = n - call shank(array,ntmp,nmax,shank1) - ntmp = ntmp - 2 - call shank(shank1,ntmp,nmax,shank2) - ntmp = ntmp - 2 - call shank(shank2,ntmp,nmax,shank3) - ntmp = ntmp - 2 - shank3_f = shank3(ntmp) + sum = array + i = 0 + do while(ntmp.ge.2) + i += 1 +! print*,'i = ',i + call shank(sum,ntmp,nmax,shank1) + ntmp = ntmp - 2 + sum = shank1 + shank_general = shank1(ntmp) + enddo end From 4699ad58224c8f53ec69090e2009bac702c59e86 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 12 May 2020 16:35:03 +0200 Subject: [PATCH 13/37] Removed redundant files --- data/basis/cc-pvdz_ecp_ncsu | 1773 --------------------- data/basis/cc-pvqz_ecp_ncsu | 2889 ----------------------------------- data/basis/cc-pvtz_ecp_ncsu | 2309 ---------------------------- 3 files changed, 6971 deletions(-) delete mode 100644 data/basis/cc-pvdz_ecp_ncsu delete mode 100644 data/basis/cc-pvqz_ecp_ncsu delete mode 100644 data/basis/cc-pvtz_ecp_ncsu diff --git a/data/basis/cc-pvdz_ecp_ncsu b/data/basis/cc-pvdz_ecp_ncsu deleted file mode 100644 index 8d35e8d2..00000000 --- a/data/basis/cc-pvdz_ecp_ncsu +++ /dev/null @@ -1,1773 +0,0 @@ -BORON - S 9 -1 11.76050 -0.0036757 -2 5.150520 0.0250517 -3 2.578276 -0.1249228 -4 1.290648 -0.0662874 -5 0.646080 0.1007341 -6 0.323418 0.3375492 -7 0.161898 0.4308431 -8 0.081044 0.2486558 -9 0.040569 0.0317295 -S 1 -1 0.082513 1.000000 -P 9 -1 7.470701 0.0047397 -2 3.735743 0.0376009 -3 1.868068 0.0510600 -4 0.934132 0.1456587 -5 0.467115 0.2237933 -6 0.233582 0.3199467 -7 0.116803 0.2850185 -8 0.058408 0.1448808 -9 0.029207 0.0176962 -P 1 -1 0.086803 1.000000 -D 1 -1 0.349879 1.000000 - -CARBON - S 9 -1 13.073594 0.0051583 -2 6.541187 0.0603424 -3 4.573411 -0.1978471 -4 1.637494 -0.0810340 -5 0.819297 0.2321726 -6 0.409924 0.2914643 -7 0.231300 0.4336405 -8 0.102619 0.2131940 -9 0.051344 0.0049848 -S 1 -1 0.127852 1.000000 -P 9 -1 9.934169 0.0209076 -2 3.886955 0.0572698 -3 1.871016 0.1122682 -4 0.935757 0.2130082 -5 0.468003 0.2835815 -6 0.239473 0.3011207 -7 0.117063 0.2016934 -8 0.058547 0.0453575 -9 0.029281 0.0029775 -P 1 -1 0.149161 1.000000 -D 1 -1 0.561160 1.000000 - -NITROGEN - S 9 -1 42.693822 -0.0009357 -2 19.963207 0.0063295 -3 9.3345971 0.0105038 -4 4.9278187 -0.1653735 -5 2.040920 -0.0005352 -6 0.967080 0.2452063 -7 0.476131 0.4582128 -8 0.211443 0.3641224 -9 0.098869 0.0620406 -S 1 -1 0.175123 1.0000000 -P 9 -1 18.925871 0.0073505 -2 9.225603 0.0292844 -3 4.581431 0.0652168 -4 2.300164 0.1405153 -5 1.154825 0.2328188 -6 0.582039 0.2989556 -7 0.290535 0.2802507 -8 0.145867 0.1527995 -9 0.073234 0.0355475 -P 1 -1 0.223042 1.0000000 -D 1 -1 0.832058 1.0000000 - -OXYGEN - S 9 -1 54.775216 -0.0012444 -2 25.616801 0.0107330 -3 11.980245 0.0018889 -4 6.992317 -0.1742537 -5 2.620277 0.0017622 -6 1.225429 0.3161846 -7 0.577797 0.4512023 -8 0.268022 0.3121534 -9 0.125346 0.0511167 -S 1 -1 0.258551 1.0000000 -P 9 -1 22.217266 0.0104866 -2 10.74755 0.0366435 -3 5.315785 0.0803674 -4 2.660761 0.1627010 -5 1.331816 0.2377791 -6 0.678626 0.2811422 -7 0.333673 0.2643189 -8 0.167017 0.1466014 -9 0.083598 0.0458145 -P 1 -1 0.267865 1.0000000 -D 1 -1 1.232753 1.0000000 - -SODIUM - S 12 - 1 50.364926 -0.00144900 - 2 24.480199 -0.00059000 - 3 11.898760 -0.11881800 - 4 5.783470 -0.01085600 - 5 2.811093 0.25078300 - 6 1.366350 0.44727600 - 7 0.664123 0.34725400 - 8 0.322801 0.08065200 - 9 0.156900 0.00120800 - 10 0.076262 0.00040900 - 11 0.037068 0.00011200 - 12 0.018017 0.00007200 -S 12 - 1 50.364926 0.00021200 - 2 24.480199 0.00037900 - 3 11.898760 0.01958200 - 4 5.783470 0.00062300 - 5 2.811093 -0.04578100 - 6 1.366350 -0.08872800 - 7 0.664123 -0.11295200 - 8 0.322801 -0.10839600 - 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9 0.227908 0.00170300 - 10 0.112659 0.00048500 - 11 0.055689 -0.00015100 - 12 0.027528 0.00003100 -S 12 - 1 63.931893 0.00010600 - 2 31.602596 -0.00108600 - 3 15.621687 0.02867600 - 4 7.722059 0.00578100 - 5 3.817142 -0.05065300 - 6 1.886877 -0.11687700 - 7 0.932714 -0.16512100 - 8 0.461056 -0.11801600 - 9 0.227908 0.10836500 - 10 0.112659 0.41475500 - 11 0.055689 0.47763300 - 12 0.027528 0.17347600 -S 1 - 1 0.041150 1.00000000 -P 12 - 1 28.231094 0.01131700 - 2 14.891993 0.08703900 - 3 7.855575 0.16268300 - 4 4.143841 0.24138600 - 5 2.185889 0.29006400 - 6 1.153064 0.25299100 - 7 0.608245 0.13309700 - 8 0.320851 0.02894100 - 9 0.169250 0.00320900 - 10 0.089280 0.00026800 - 11 0.047095 0.00025700 - 12 0.024843 -0.00003700 -P 12 - 1 28.231094 -0.00182200 - 2 14.891993 -0.01360300 - 3 7.855575 -0.02570000 - 4 4.143841 -0.03907600 - 5 2.185889 -0.04877900 - 6 1.153064 -0.04599000 - 7 0.608245 -0.03165800 - 8 0.320851 0.04917800 - 9 0.169250 0.18690900 - 10 0.089280 0.37939600 - 11 0.047095 0.33543100 - 12 0.024843 0.18405800 -P 1 - 1 0.038365 1.00000000 -D 1 - 1 0.196017 1.00000000 - -ALUMINUM - S 12 - 1 78.990577 -0.00048100 - 2 39.484884 0.01309500 - 3 19.737241 -0.14615300 - 4 9.866021 -0.04520600 - 5 4.931711 0.19070800 - 6 2.465206 0.45320700 - 7 1.232278 0.39882400 - 8 0.615977 0.10364800 - 9 0.307907 0.00224700 - 10 0.153913 0.00079000 - 11 0.076936 -0.00014000 - 12 0.038458 0.00006400 -S 12 - 1 78.990577 0.00002400 - 2 39.484884 -0.00262700 - 3 19.737241 0.03694800 - 4 9.866021 0.01070500 - 5 4.931711 -0.05334200 - 6 2.465206 -0.14418800 - 7 1.232278 -0.21396900 - 8 0.615977 -0.12558500 - 9 0.307907 0.19397000 - 10 0.153913 0.48467400 - 11 0.076936 0.41941400 - 12 0.038458 0.11043000 -S 1 - 1 0.062950 1.00000000 -P 12 - 1 33.993368 0.01190800 - 2 17.617051 0.09748500 - 3 9.130030 0.18047400 - 4 4.731635 0.26552200 - 5 2.452168 0.30797700 - 6 1.270835 0.23506100 - 7 0.658610 0.08963100 - 8 0.341324 0.01108300 - 9 0.176891 0.00157700 - 10 0.091674 0.00000700 - 11 0.047510 0.00021500 - 12 0.024622 -0.00002200 -P 12 - 1 33.993368 -0.00218300 - 2 17.617051 -0.01736200 - 3 9.130030 -0.03229200 - 4 4.731635 -0.04981000 - 5 2.452168 -0.05992600 - 6 1.270835 -0.05255300 - 7 0.658610 0.00198900 - 8 0.341324 0.13005200 - 9 0.176891 0.28008900 - 10 0.091674 0.37433900 - 11 0.047510 0.27285700 - 12 0.024622 0.08514500 -P 1 - 1 0.053015 1.00000000 -D 1 - 1 0.189387 1.00000000 - -SILICON - S 12 - 1 96.651837 -0.00044000 - 2 48.652547 0.01867100 - 3 24.490692 -0.15435300 - 4 12.328111 -0.05773800 - 5 6.205717 0.16808700 - 6 3.123831 0.45342800 - 7 1.572472 0.41767500 - 8 0.791550 0.11190100 - 9 0.398450 0.00333700 - 10 0.200572 0.00099500 - 11 0.100964 -0.00003800 - 12 0.050823 0.00006900 -S 12 - 1 96.651837 -0.00000400 - 2 48.652547 -0.00442100 - 3 24.490692 0.04336200 - 4 12.328111 0.01585300 - 5 6.205717 -0.05170600 - 6 3.123831 -0.16289500 - 7 1.572472 -0.25021800 - 8 0.791550 -0.12421600 - 9 0.398450 0.24632500 - 10 0.200572 0.50589900 - 11 0.100964 0.38631400 - 12 0.050823 0.08770100 -S 1 - 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7 4.195040 -0.05443800 - 8 2.362276 -0.09374400 - 9 1.302584 -0.05416900 - 10 0.660704 -0.00797200 - 11 0.249042 0.35619800 - 12 0.091781 0.41239900 - 13 0.048931 0.36132100 -P 13 - 1 158.770986 -0.00017000 - 2 75.802876 0.00060400 - 3 44.547824 -0.01998700 - 4 31.445269 0.06115300 - 5 13.080125 0.06731700 - 6 7.788616 -0.13921100 - 7 4.195040 -0.52704100 - 8 2.362276 -0.17619400 - 9 1.302584 0.03712900 - 10 0.660704 1.07932200 - 11 0.249042 -0.05014900 - 12 0.091781 -0.68897100 - 13 0.048931 0.03733100 -P 13 - 1 158.770986 -0.00078100 - 2 75.802876 0.00785500 - 3 44.547824 -0.00867100 - 4 31.445269 -0.04055300 - 5 13.080125 -0.20006200 - 6 7.788616 0.52859900 - 7 4.195040 0.52855200 - 8 2.362276 0.24357600 - 9 1.302584 -1.80718200 - 10 0.660704 0.62949600 - 11 0.249042 1.13761300 - 12 0.091781 -1.06715000 - 13 0.048931 0.02219000 -P 1 - 1 0.048931 1.00000000 -D 11 - 1 270.014061 -0.00001600 - 2 100.161579 0.00069600 - 3 43.530609 0.01353600 - 4 21.262419 0.06935000 - 5 10.577821 0.14955900 - 6 5.343620 0.23958800 - 7 2.704857 0.28674400 - 8 1.353018 0.27145900 - 9 0.660873 0.20242600 - 10 0.309149 0.10330700 - 11 0.133879 0.02321100 -D 11 - 1 270.014061 0.00001300 - 2 100.161579 -0.00088900 - 3 43.530609 -0.01864000 - 4 21.262419 -0.09464600 - 5 10.577821 -0.21565900 - 6 5.343620 -0.32246900 - 7 2.704857 -0.19752900 - 8 1.353018 0.16444800 - 9 0.660873 0.41001700 - 10 0.309149 0.32783800 - 11 0.133879 0.10574900 -D 11 - 1 270.014061 0.00000700 - 2 100.161579 0.00086800 - 3 43.530609 0.02163100 - 4 21.262419 0.10774800 - 5 10.577821 0.27899700 - 6 5.343620 0.31454300 - 7 2.704857 -0.24192600 - 8 1.353018 -0.60241500 - 9 0.660873 -0.11801300 - 10 0.309149 0.54548200 - 11 0.133879 0.36382900 -D 1 - 1 0.133879 1.00000000 -F 1 - 1 1.520399 1.00000000 -F 1 - 1 6.000349 1.00000000 -G 1 - 1 4.099533 1.00000000 - - From 08089a4dad7e83aab0f1dd6da4fce2b088751355 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 12 May 2020 18:48:51 +0200 Subject: [PATCH 14/37] Introduced screening.irp.f --- src/ao_one_e_ints/screening.irp.f | 16 +++++++ src/ao_two_e_erf_ints/map_integrals_erf.irp.f | 9 ++-- .../two_e_integrals_erf.irp.f | 9 ++-- src/ao_two_e_ints/map_integrals.irp.f | 43 ++++++++++--------- src/ao_two_e_ints/screening.irp.f | 15 +++++++ src/ao_two_e_ints/two_e_integrals.irp.f | 21 +++------ src/hartree_fock/fock_matrix_hf.irp.f | 6 +-- src/kohn_sham/fock_matrix_ks.irp.f | 6 +-- src/kohn_sham_rs/fock_matrix_rs_ks.irp.f | 6 +-- 9 files changed, 81 insertions(+), 50 deletions(-) create mode 100644 src/ao_one_e_ints/screening.irp.f create mode 100644 src/ao_two_e_ints/screening.irp.f diff --git a/src/ao_one_e_ints/screening.irp.f b/src/ao_one_e_ints/screening.irp.f new file mode 100644 index 00000000..aa23a9b8 --- /dev/null +++ b/src/ao_one_e_ints/screening.irp.f @@ -0,0 +1,16 @@ +logical function ao_one_e_integral_zero(i,k) + implicit none + integer, intent(in) :: i,k + + ao_one_e_integral_zero = .False. + if (.not.(read_ao_one_e_integrals.or.is_periodic)) then + if (ao_overlap_abs(i,k) < ao_integrals_threshold) then + ao_one_e_integral_zero = .True. + return + endif + endif + if (ao_two_e_integral_schwartz(i,k) < ao_integrals_threshold) then + ao_one_e_integral_zero = .True. + endif +end + diff --git a/src/ao_two_e_erf_ints/map_integrals_erf.irp.f b/src/ao_two_e_erf_ints/map_integrals_erf.irp.f index b3d56c41..206eea75 100644 --- a/src/ao_two_e_erf_ints/map_integrals_erf.irp.f +++ b/src/ao_two_e_erf_ints/map_integrals_erf.irp.f @@ -85,9 +85,10 @@ double precision function get_ao_two_e_integral_erf(i,j,k,l,map) result(result) type(map_type), intent(inout) :: map integer :: ii real(integral_kind) :: tmp + logical, external :: ao_two_e_integral_zero PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_cache ao_integrals_erf_cache_min !DIR$ FORCEINLINE - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then + if (ao_two_e_integral_zero(i,j,k,l) < ao_integrals_threshold ) then tmp = 0.d0 else if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < ao_integrals_threshold) then tmp = 0.d0 @@ -127,10 +128,11 @@ subroutine get_ao_two_e_integrals_erf(j,k,l,sze,out_val) integer :: i integer(key_kind) :: hash double precision :: thresh + logical, external :: ao_one_e_integral_zero PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_map thresh = ao_integrals_threshold - if (ao_overlap_abs(j,l) < thresh) then + if (ao_one_e_integral_zero(j,l)) then out_val = 0.d0 return endif @@ -156,11 +158,12 @@ subroutine get_ao_two_e_integrals_erf_non_zero(j,k,l,sze,out_val,out_val_index,n integer :: i integer(key_kind) :: hash double precision :: thresh,tmp + logical, external :: ao_one_e_integral_zero PROVIDE ao_two_e_integrals_erf_in_map thresh = ao_integrals_threshold non_zero_int = 0 - if (ao_overlap_abs(j,l) < thresh) then + if (ao_one_e_integral_zero(j,l)) then out_val = 0.d0 return endif diff --git a/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f b/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f index 97debfab..88c74ac0 100644 --- a/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f +++ b/src/ao_two_e_erf_ints/two_e_integrals_erf.irp.f @@ -291,8 +291,10 @@ subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value) double precision :: ao_two_e_integral_erf integer :: i + logical, external :: ao_one_e_integral_zero + logical, external :: ao_two_e_integral_zero - if (ao_overlap_abs(j,l) < thresh) then + if (ao_one_e_integral_zero(j,l)) then buffer_value = 0._integral_kind return endif @@ -302,7 +304,7 @@ subroutine compute_ao_two_e_integrals_erf(j,k,l,sze,buffer_value) endif do i = 1, ao_num - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then + if (ao_two_e_integral_zero(i,j,k,l)) then buffer_value(i) = 0._integral_kind cycle endif @@ -618,6 +620,7 @@ subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value) double precision :: integral, wall_0 double precision :: thr integer :: kk, m, j1, i1 + logical, external :: ao_two_e_integral_zero thr = ao_integrals_threshold @@ -634,7 +637,7 @@ subroutine compute_ao_integrals_erf_jl(j,l,n_integrals,buffer_i,buffer_value) if (i1 > j1) then exit endif - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then + if (ao_two_e_integral_zero(i,j,k,l)) then cycle endif if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < thr ) then diff --git a/src/ao_two_e_ints/map_integrals.irp.f b/src/ao_two_e_ints/map_integrals.irp.f index 5272096d..c0ec9695 100644 --- a/src/ao_two_e_ints/map_integrals.irp.f +++ b/src/ao_two_e_ints/map_integrals.irp.f @@ -333,11 +333,10 @@ double precision function get_ao_two_e_integral(i,j,k,l,map) result(result) type(map_type), intent(inout) :: map integer :: ii real(integral_kind) :: tmp + logical, external :: ao_two_e_integral_zero PROVIDE ao_two_e_integrals_in_map ao_integrals_cache ao_integrals_cache_min !DIR$ FORCEINLINE - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then - tmp = 0.d0 - else if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < ao_integrals_threshold) then + if (ao_two_e_integral_zero(i,j,k,l)) then tmp = 0.d0 else ii = l-ao_integrals_cache_min @@ -427,9 +426,8 @@ complex*16 function get_ao_two_e_integral_periodic(i,j,k,l,map) result(result) complex(integral_kind) :: tmp PROVIDE ao_two_e_integrals_in_map ao_integrals_cache_periodic ao_integrals_cache_min !DIR$ FORCEINLINE - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < ao_integrals_threshold ) then - tmp = (0.d0,0.d0) - else if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < ao_integrals_threshold) then + logical, external :: ao_two_e_integral_zero + if (ao_two_e_integral_zero(i,j,k,l)) then tmp = (0.d0,0.d0) else ii = l-ao_integrals_cache_min @@ -481,11 +479,10 @@ subroutine get_ao_two_e_integrals(j,k,l,sze,out_val) integer :: i integer(key_kind) :: hash - double precision :: thresh + logical, external :: ao_one_e_integral_zero PROVIDE ao_two_e_integrals_in_map ao_integrals_map - thresh = ao_integrals_threshold - if (ao_overlap_abs(j,l) < thresh) then + if (ao_one_e_integral_zero(j,l)) then out_val = 0.d0 return endif @@ -511,11 +508,10 @@ subroutine get_ao_two_e_integrals_periodic(j,k,l,sze,out_val) integer :: i integer(key_kind) :: hash - double precision :: thresh + logical, external :: ao_one_e_integral_zero PROVIDE ao_two_e_integrals_in_map ao_integrals_map - thresh = ao_integrals_threshold - if (ao_overlap_abs(j,l) < thresh) then + if (ao_one_e_integral_zero(j,l)) then out_val = 0.d0 return endif @@ -540,12 +536,13 @@ subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_z integer :: i integer(key_kind) :: hash - double precision :: thresh,tmp + double precision :: tmp + logical, external :: ao_one_e_integral_zero + logical, external :: ao_two_e_integral_zero PROVIDE ao_two_e_integrals_in_map - thresh = ao_integrals_threshold non_zero_int = 0 - if (ao_overlap_abs(j,l) < thresh) then + if (ao_one_e_integral_zero(j,l)) then out_val = 0.d0 return endif @@ -555,12 +552,12 @@ subroutine get_ao_two_e_integrals_non_zero(j,k,l,sze,out_val,out_val_index,non_z integer, external :: ao_l4 double precision, external :: ao_two_e_integral !DIR$ FORCEINLINE - if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then + if (ao_two_e_integral_zero(i,j,k,l)) then cycle endif call two_e_integrals_index(i,j,k,l,hash) call map_get(ao_integrals_map, hash,tmp) - if (dabs(tmp) < thresh ) cycle + if (dabs(tmp) < ao_integrals_threshold) cycle non_zero_int = non_zero_int+1 out_val_index(non_zero_int) = i out_val(non_zero_int) = tmp @@ -584,10 +581,12 @@ subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out integer :: i,k integer(key_kind) :: hash double precision :: tmp + logical, external :: ao_one_e_integral_zero + logical, external :: ao_two_e_integral_zero PROVIDE ao_two_e_integrals_in_map non_zero_int = 0 - if (ao_overlap_abs(j,l) < thresh) then + if (ao_one_e_integral_zero(j,l)) then out_val = 0.d0 return endif @@ -598,7 +597,7 @@ subroutine get_ao_two_e_integrals_non_zero_jl(j,l,thresh,sze_max,sze,out_val,out integer, external :: ao_l4 double precision, external :: ao_two_e_integral !DIR$ FORCEINLINE - if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then + if (ao_two_e_integral_zero(i,j,k,l)) then cycle endif call two_e_integrals_index(i,j,k,l,hash) @@ -630,10 +629,12 @@ subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,s integer :: i,k integer(key_kind) :: hash double precision :: tmp + logical, external :: ao_one_e_integral_zero + logical, external :: ao_two_e_integral_zero PROVIDE ao_two_e_integrals_in_map non_zero_int = 0 - if (ao_overlap_abs(j,l) < thresh) then + if (ao_one_e_integral_zero(j,l)) then out_val = 0.d0 return endif @@ -646,7 +647,7 @@ subroutine get_ao_two_e_integrals_non_zero_jl_from_list(j,l,thresh,list,n_list,s integer, external :: ao_l4 double precision, external :: ao_two_e_integral !DIR$ FORCEINLINE - if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh) then + if (ao_two_e_integral_zero(i,j,k,l)) then cycle endif call two_e_integrals_index(i,j,k,l,hash) diff --git a/src/ao_two_e_ints/screening.irp.f b/src/ao_two_e_ints/screening.irp.f new file mode 100644 index 00000000..5095deec --- /dev/null +++ b/src/ao_two_e_ints/screening.irp.f @@ -0,0 +1,15 @@ +logical function ao_two_e_integral_zero(i,j,k,l) + implicit none + integer, intent(in) :: i,j,k,l + + ao_two_e_integral_zero = .False. + if (.not.(read_ao_two_e_integrals.or.is_periodic)) then + if (ao_overlap_abs(j,l)*ao_overlap_abs(i,k) < ao_integrals_threshold) then + ao_two_e_integral_zero = .True. + return + endif + endif + if (ao_two_e_integral_schwartz(j,l)*ao_two_e_integral_schwartz(i,k) < ao_integrals_threshold) then + ao_two_e_integral_zero = .True. + endif +end diff --git a/src/ao_two_e_ints/two_e_integrals.irp.f b/src/ao_two_e_ints/two_e_integrals.irp.f index a2bde897..acc9ab7a 100644 --- a/src/ao_two_e_ints/two_e_integrals.irp.f +++ b/src/ao_two_e_ints/two_e_integrals.irp.f @@ -300,22 +300,17 @@ subroutine compute_ao_two_e_integrals(j,k,l,sze,buffer_value) double precision :: ao_two_e_integral integer :: i + logical, external :: ao_one_e_integral_zero + logical, external :: ao_two_e_integral_zero - if (ao_overlap_abs(j,l) < thresh) then - buffer_value = 0._integral_kind - return - endif - if (ao_two_e_integral_schwartz(j,l) < thresh ) then + + if (ao_one_e_integral_zero(j,l)) then buffer_value = 0._integral_kind return endif do i = 1, ao_num - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thresh) then - buffer_value(i) = 0._integral_kind - cycle - endif - if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thresh ) then + if (ao_two_e_integral_zero(i,j,k,l)) then buffer_value(i) = 0._integral_kind cycle endif @@ -1173,6 +1168,7 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) double precision :: integral, wall_0 double precision :: thr integer :: kk, m, j1, i1 + logical, external :: ao_two_e_integral_zero thr = ao_integrals_threshold @@ -1189,10 +1185,7 @@ subroutine compute_ao_integrals_jl(j,l,n_integrals,buffer_i,buffer_value) if (i1 > j1) then exit endif - if (ao_overlap_abs(i,k)*ao_overlap_abs(j,l) < thr) then - cycle - endif - if (ao_two_e_integral_schwartz(i,k)*ao_two_e_integral_schwartz(j,l) < thr ) then + if (ao_two_e_integral_zero(i,j,k,l)) then cycle endif !DIR$ FORCEINLINE diff --git a/src/hartree_fock/fock_matrix_hf.irp.f b/src/hartree_fock/fock_matrix_hf.irp.f index 4a62dcf3..d7d8fa7d 100644 --- a/src/hartree_fock/fock_matrix_hf.irp.f +++ b/src/hartree_fock/fock_matrix_hf.irp.f @@ -25,7 +25,7 @@ !$OMP local_threshold)& !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,& !$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, & - !$OMP ao_overlap_abs, ao_two_e_integral_alpha, ao_two_e_integral_beta) + !$OMP ao_two_e_integral_alpha, ao_two_e_integral_beta) allocate(keys(1), values(1)) allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), & @@ -48,8 +48,8 @@ l = ll(1) j = jj(1) - if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) & - < ao_integrals_threshold) then + logical, external :: ao_two_e_integral_zero + if (ao_two_e_integral_zero(i,k,j,l)) then cycle endif local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j) diff --git a/src/kohn_sham/fock_matrix_ks.irp.f b/src/kohn_sham/fock_matrix_ks.irp.f index a11906db..6c3c5f9f 100644 --- a/src/kohn_sham/fock_matrix_ks.irp.f +++ b/src/kohn_sham/fock_matrix_ks.irp.f @@ -28,7 +28,7 @@ !$OMP local_threshold)& !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,& !$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, & - !$OMP ao_overlap_abs, ao_two_e_integral_alpha, ao_two_e_integral_beta) + !$OMP ao_two_e_integral_alpha, ao_two_e_integral_beta) allocate(keys(1), values(1)) allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), & @@ -51,8 +51,8 @@ l = ll(1) j = jj(1) - if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) & - < ao_integrals_threshold) then + logical, external :: ao_two_e_integral_zero + if (ao_two_e_integral_zero(i,k,j,l)) then cycle endif local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j) diff --git a/src/kohn_sham_rs/fock_matrix_rs_ks.irp.f b/src/kohn_sham_rs/fock_matrix_rs_ks.irp.f index 2cfeb109..17972a79 100644 --- a/src/kohn_sham_rs/fock_matrix_rs_ks.irp.f +++ b/src/kohn_sham_rs/fock_matrix_rs_ks.irp.f @@ -26,7 +26,7 @@ !$OMP local_threshold)& !$OMP SHARED(ao_num,SCF_density_matrix_ao_alpha,SCF_density_matrix_ao_beta,& !$OMP ao_integrals_map,ao_integrals_threshold, ao_two_e_integral_schwartz, & - !$OMP ao_overlap_abs, ao_two_e_integral_alpha, ao_two_e_integral_beta) + !$OMP ao_two_e_integral_alpha, ao_two_e_integral_beta) allocate(keys(1), values(1)) allocate(ao_two_e_integral_alpha_tmp(ao_num,ao_num), & @@ -49,8 +49,8 @@ l = ll(1) j = jj(1) - if (ao_overlap_abs(k,l)*ao_overlap_abs(i,j) & - < ao_integrals_threshold) then + logical, external :: ao_two_e_integral_zero + if (ao_two_e_integral_zero(i,k,j,l)) then cycle endif local_threshold = ao_two_e_integral_schwartz(k,l)*ao_two_e_integral_schwartz(i,j) From 91bcfed6733fa0ba6bdc452e5aa5176dd62046de Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 12 May 2020 19:10:12 +0200 Subject: [PATCH 15/37] Fixed compile error in previous commit --- src/ao_two_e_erf_ints/map_integrals_erf.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/ao_two_e_erf_ints/map_integrals_erf.irp.f b/src/ao_two_e_erf_ints/map_integrals_erf.irp.f index 206eea75..4e4e68ff 100644 --- a/src/ao_two_e_erf_ints/map_integrals_erf.irp.f +++ b/src/ao_two_e_erf_ints/map_integrals_erf.irp.f @@ -88,7 +88,7 @@ double precision function get_ao_two_e_integral_erf(i,j,k,l,map) result(result) logical, external :: ao_two_e_integral_zero PROVIDE ao_two_e_integrals_erf_in_map ao_integrals_erf_cache ao_integrals_erf_cache_min !DIR$ FORCEINLINE - if (ao_two_e_integral_zero(i,j,k,l) < ao_integrals_threshold ) then + if (ao_two_e_integral_zero(i,j,k,l)) then tmp = 0.d0 else if (ao_two_e_integral_erf_schwartz(i,k)*ao_two_e_integral_erf_schwartz(j,l) < ao_integrals_threshold) then tmp = 0.d0 From a62456b238464145fd834fa8192050a7aaafb330 Mon Sep 17 00:00:00 2001 From: Michel Caffarel Date: Tue, 12 May 2020 21:57:05 +0200 Subject: [PATCH 16/37] Avoid to provide ao basis when reading integrals --- src/ao_basis/aos.irp.f | 13 +++++++++++++ src/ao_one_e_ints/ao_overlap.irp.f | 1 + src/ao_two_e_ints/two_e_integrals.irp.f | 7 +++++-- 3 files changed, 19 insertions(+), 2 deletions(-) diff --git a/src/ao_basis/aos.irp.f b/src/ao_basis/aos.irp.f index e95ac711..f747b1de 100644 --- a/src/ao_basis/aos.irp.f +++ b/src/ao_basis/aos.irp.f @@ -3,6 +3,7 @@ BEGIN_PROVIDER [ integer, ao_prim_num_max ] BEGIN_DOC ! Max number of primitives. END_DOC +print *, 'XXXX', irp_here ao_prim_num_max = maxval(ao_prim_num) END_PROVIDER @@ -19,6 +20,7 @@ END_PROVIDER C_A(1) = 0.d0 C_A(2) = 0.d0 C_A(3) = 0.d0 +print *, 'XXXX', irp_here ao_coef_normalized = 0.d0 do i=1,ao_num @@ -65,6 +67,7 @@ BEGIN_PROVIDER [ double precision, ao_coef_normalization_libint_factor, (ao_num) integer :: l, powA(3), nz integer :: i,j,k nz=100 +print *, 'XXXX', irp_here C_A(1) = 0.d0 C_A(2) = 0.d0 C_A(3) = 0.d0 @@ -99,6 +102,7 @@ END_PROVIDER integer :: iorder(ao_prim_num_max) double precision :: d(ao_prim_num_max,2) integer :: i,j +print *, 'XXXX', irp_here do i=1,ao_num do j=1,ao_prim_num(i) iorder(j) = j @@ -121,6 +125,7 @@ BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered_transp, (ao_prim_n ! Transposed :c:data:`ao_coef_normalized_ordered` END_DOC integer :: i,j +print *, 'XXXX', irp_here do j=1, ao_num do i=1, ao_prim_num_max ao_coef_normalized_ordered_transp(i,j) = ao_coef_normalized_ordered(j,i) @@ -135,6 +140,7 @@ BEGIN_PROVIDER [ double precision, ao_expo_ordered_transp, (ao_prim_num_max,ao_n ! Transposed :c:data:`ao_expo_ordered` END_DOC integer :: i,j +print *, 'XXXX', irp_here do j=1, ao_num do i=1, ao_prim_num_max ao_expo_ordered_transp(i,j) = ao_expo_ordered(j,i) @@ -151,6 +157,7 @@ END_PROVIDER ! :math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c` END_DOC integer :: i +print *, 'XXXX', irp_here do i=1,ao_num ao_l(i) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3) ao_l_char(i) = l_to_character(ao_l(i)) @@ -167,6 +174,7 @@ integer function ao_power_index(nx,ny,nz) ! :math:`\frac{1}{2} (l-n_x) (l-n_x+1) + n_z + 1` END_DOC integer :: l +print *, 'XXXX', irp_here l = nx + ny + nz ao_power_index = ((l-nx)*(l-nx+1))/2 + nz + 1 end @@ -177,6 +185,7 @@ BEGIN_PROVIDER [ character*(128), l_to_character, (0:7)] ! Character corresponding to the "l" value of an |AO| END_DOC implicit none +print *, 'XXXX', irp_here l_to_character(0)='s' l_to_character(1)='p' l_to_character(2)='d' @@ -195,6 +204,7 @@ END_PROVIDER ! Number of |AOs| per atom END_DOC integer :: i +print *, 'XXXX', irp_here Nucl_N_Aos = 0 do i = 1, ao_num Nucl_N_Aos(ao_nucl(i)) +=1 @@ -209,6 +219,7 @@ END_PROVIDER END_DOC integer :: i integer, allocatable :: nucl_tmp(:) +print *, 'XXXX', irp_here allocate(nucl_tmp(nucl_num)) nucl_tmp = 0 Nucl_Aos = 0 @@ -229,6 +240,7 @@ END_PROVIDER ! By convention, for p,d,f and g |AOs|, we take the index ! of the |AO| with the the corresponding power in the x axis END_DOC +print *, 'XXXX', irp_here do i = 1, nucl_num Nucl_num_shell_Aos(i) = 0 @@ -276,6 +288,7 @@ BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ] END_DOC integer :: i character*(4) :: give_ao_character_space +print *, 'XXXX', irp_here do i=1,ao_num if(ao_l(i)==0)then diff --git a/src/ao_one_e_ints/ao_overlap.irp.f b/src/ao_one_e_ints/ao_overlap.irp.f index d7300936..d7a4d640 100644 --- a/src/ao_one_e_ints/ao_overlap.irp.f +++ b/src/ao_one_e_ints/ao_overlap.irp.f @@ -109,6 +109,7 @@ BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num,ao_num) ] double precision :: A_center(3), B_center(3) integer :: power_A(3), power_B(3) double precision :: lower_exp_val, dx +print *, "XXX---", irp_here if (is_periodic) then do j=1,ao_num do i= 1,ao_num diff --git a/src/ao_two_e_ints/two_e_integrals.irp.f b/src/ao_two_e_ints/two_e_integrals.irp.f index acc9ab7a..973a9011 100644 --- a/src/ao_two_e_ints/two_e_integrals.irp.f +++ b/src/ao_two_e_ints/two_e_integrals.irp.f @@ -343,8 +343,6 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ] integer :: kk, m, j1, i1, lmax character*(64) :: fmt - integral = ao_two_e_integral(1,1,1,1) - double precision :: map_mb PROVIDE read_ao_two_e_integrals io_ao_two_e_integrals if (read_ao_two_e_integrals) then @@ -360,6 +358,11 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ] call wall_time(wall_1) call cpu_time(cpu_1) + if (.True.) then + ! Avoid openMP + integral = ao_two_e_integral(1,1,1,1) + endif + integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'ao_integrals') From 329bcf805bd03768243d41fe2c16f9822796f22d Mon Sep 17 00:00:00 2001 From: Michel Caffarel Date: Tue, 12 May 2020 22:46:39 +0200 Subject: [PATCH 17/37] Fixed schwartz screening when integrals are read --- src/ao_basis/aos.irp.f | 13 -- src/ao_one_e_ints/ao_overlap.irp.f | 1 - src/ao_one_e_ints/pot_ao_ints.irp.f | 10 +- src/ao_one_e_ints/screening.irp.f | 5 +- src/ao_two_e_ints/screening.irp.f | 6 +- src/ao_two_e_ints/two_e_integrals.irp.f | 253 ++++++++++++------------ src/mo_two_e_ints/mo_bi_integrals.irp.f | 2 - 7 files changed, 137 insertions(+), 153 deletions(-) diff --git a/src/ao_basis/aos.irp.f b/src/ao_basis/aos.irp.f index f747b1de..e95ac711 100644 --- a/src/ao_basis/aos.irp.f +++ b/src/ao_basis/aos.irp.f @@ -3,7 +3,6 @@ BEGIN_PROVIDER [ integer, ao_prim_num_max ] BEGIN_DOC ! Max number of primitives. END_DOC -print *, 'XXXX', irp_here ao_prim_num_max = maxval(ao_prim_num) END_PROVIDER @@ -20,7 +19,6 @@ END_PROVIDER C_A(1) = 0.d0 C_A(2) = 0.d0 C_A(3) = 0.d0 -print *, 'XXXX', irp_here ao_coef_normalized = 0.d0 do i=1,ao_num @@ -67,7 +65,6 @@ BEGIN_PROVIDER [ double precision, ao_coef_normalization_libint_factor, (ao_num) integer :: l, powA(3), nz integer :: i,j,k nz=100 -print *, 'XXXX', irp_here C_A(1) = 0.d0 C_A(2) = 0.d0 C_A(3) = 0.d0 @@ -102,7 +99,6 @@ END_PROVIDER integer :: iorder(ao_prim_num_max) double precision :: d(ao_prim_num_max,2) integer :: i,j -print *, 'XXXX', irp_here do i=1,ao_num do j=1,ao_prim_num(i) iorder(j) = j @@ -125,7 +121,6 @@ BEGIN_PROVIDER [ double precision, ao_coef_normalized_ordered_transp, (ao_prim_n ! Transposed :c:data:`ao_coef_normalized_ordered` END_DOC integer :: i,j -print *, 'XXXX', irp_here do j=1, ao_num do i=1, ao_prim_num_max ao_coef_normalized_ordered_transp(i,j) = ao_coef_normalized_ordered(j,i) @@ -140,7 +135,6 @@ BEGIN_PROVIDER [ double precision, ao_expo_ordered_transp, (ao_prim_num_max,ao_n ! Transposed :c:data:`ao_expo_ordered` END_DOC integer :: i,j -print *, 'XXXX', irp_here do j=1, ao_num do i=1, ao_prim_num_max ao_expo_ordered_transp(i,j) = ao_expo_ordered(j,i) @@ -157,7 +151,6 @@ END_PROVIDER ! :math:`l` value of the |AO|: :math`a+b+c` in :math:`x^a y^b z^c` END_DOC integer :: i -print *, 'XXXX', irp_here do i=1,ao_num ao_l(i) = ao_power(i,1) + ao_power(i,2) + ao_power(i,3) ao_l_char(i) = l_to_character(ao_l(i)) @@ -174,7 +167,6 @@ integer function ao_power_index(nx,ny,nz) ! :math:`\frac{1}{2} (l-n_x) (l-n_x+1) + n_z + 1` END_DOC integer :: l -print *, 'XXXX', irp_here l = nx + ny + nz ao_power_index = ((l-nx)*(l-nx+1))/2 + nz + 1 end @@ -185,7 +177,6 @@ BEGIN_PROVIDER [ character*(128), l_to_character, (0:7)] ! Character corresponding to the "l" value of an |AO| END_DOC implicit none -print *, 'XXXX', irp_here l_to_character(0)='s' l_to_character(1)='p' l_to_character(2)='d' @@ -204,7 +195,6 @@ END_PROVIDER ! Number of |AOs| per atom END_DOC integer :: i -print *, 'XXXX', irp_here Nucl_N_Aos = 0 do i = 1, ao_num Nucl_N_Aos(ao_nucl(i)) +=1 @@ -219,7 +209,6 @@ END_PROVIDER END_DOC integer :: i integer, allocatable :: nucl_tmp(:) -print *, 'XXXX', irp_here allocate(nucl_tmp(nucl_num)) nucl_tmp = 0 Nucl_Aos = 0 @@ -240,7 +229,6 @@ END_PROVIDER ! By convention, for p,d,f and g |AOs|, we take the index ! of the |AO| with the the corresponding power in the x axis END_DOC -print *, 'XXXX', irp_here do i = 1, nucl_num Nucl_num_shell_Aos(i) = 0 @@ -288,7 +276,6 @@ BEGIN_PROVIDER [ character*(4), ao_l_char_space, (ao_num) ] END_DOC integer :: i character*(4) :: give_ao_character_space -print *, 'XXXX', irp_here do i=1,ao_num if(ao_l(i)==0)then diff --git a/src/ao_one_e_ints/ao_overlap.irp.f b/src/ao_one_e_ints/ao_overlap.irp.f index d7a4d640..d7300936 100644 --- a/src/ao_one_e_ints/ao_overlap.irp.f +++ b/src/ao_one_e_ints/ao_overlap.irp.f @@ -109,7 +109,6 @@ BEGIN_PROVIDER [ double precision, ao_overlap_abs,(ao_num,ao_num) ] double precision :: A_center(3), B_center(3) integer :: power_A(3), power_B(3) double precision :: lower_exp_val, dx -print *, "XXX---", irp_here if (is_periodic) then do j=1,ao_num do i= 1,ao_num diff --git a/src/ao_one_e_ints/pot_ao_ints.irp.f b/src/ao_one_e_ints/pot_ao_ints.irp.f index 486ff534..4108ce71 100644 --- a/src/ao_one_e_ints/pot_ao_ints.irp.f +++ b/src/ao_one_e_ints/pot_ao_ints.irp.f @@ -3,6 +3,8 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)] ! Nucleus-electron interaction, in the |AO| basis set. ! ! :math:`\langle \chi_i | -\sum_A \frac{1}{|r-R_A|} | \chi_j \rangle` + ! + ! These integrals also contain the pseudopotential integrals. END_DOC implicit none double precision :: alpha, beta, gama, delta @@ -75,11 +77,11 @@ BEGIN_PROVIDER [ double precision, ao_integrals_n_e, (ao_num,ao_num)] !$OMP END DO !$OMP END PARALLEL - endif + IF (DO_PSEUDO) THEN + ao_integrals_n_e += ao_pseudo_integrals + ENDIF - IF (DO_PSEUDO) THEN - ao_integrals_n_e += ao_pseudo_integrals - ENDIF + endif if (write_ao_integrals_n_e) then diff --git a/src/ao_one_e_ints/screening.irp.f b/src/ao_one_e_ints/screening.irp.f index aa23a9b8..1bbe3c73 100644 --- a/src/ao_one_e_ints/screening.irp.f +++ b/src/ao_one_e_ints/screening.irp.f @@ -3,14 +3,11 @@ logical function ao_one_e_integral_zero(i,k) integer, intent(in) :: i,k ao_one_e_integral_zero = .False. - if (.not.(read_ao_one_e_integrals.or.is_periodic)) then + if (.not.((io_ao_integrals_overlap/='None').or.is_periodic)) then if (ao_overlap_abs(i,k) < ao_integrals_threshold) then ao_one_e_integral_zero = .True. return endif endif - if (ao_two_e_integral_schwartz(i,k) < ao_integrals_threshold) then - ao_one_e_integral_zero = .True. - endif end diff --git a/src/ao_two_e_ints/screening.irp.f b/src/ao_two_e_ints/screening.irp.f index 5095deec..d3230370 100644 --- a/src/ao_two_e_ints/screening.irp.f +++ b/src/ao_two_e_ints/screening.irp.f @@ -8,8 +8,8 @@ logical function ao_two_e_integral_zero(i,j,k,l) ao_two_e_integral_zero = .True. return endif - endif - if (ao_two_e_integral_schwartz(j,l)*ao_two_e_integral_schwartz(i,k) < ao_integrals_threshold) then - ao_two_e_integral_zero = .True. + if (ao_two_e_integral_schwartz(j,l)*ao_two_e_integral_schwartz(i,k) < ao_integrals_threshold) then + ao_two_e_integral_zero = .True. + endif endif end diff --git a/src/ao_two_e_ints/two_e_integrals.irp.f b/src/ao_two_e_ints/two_e_integrals.irp.f index 973a9011..b6e959d7 100644 --- a/src/ao_two_e_ints/two_e_integrals.irp.f +++ b/src/ao_two_e_ints/two_e_integrals.irp.f @@ -18,89 +18,89 @@ double precision function ao_two_e_integral(i,j,k,l) if (ao_prim_num(i) * ao_prim_num(j) * ao_prim_num(k) * ao_prim_num(l) > 1024 ) then ao_two_e_integral = ao_two_e_integral_schwartz_accel(i,j,k,l) - return - endif + else - dim1 = n_pt_max_integrals + dim1 = n_pt_max_integrals - num_i = ao_nucl(i) - num_j = ao_nucl(j) - num_k = ao_nucl(k) - num_l = ao_nucl(l) - ao_two_e_integral = 0.d0 + num_i = ao_nucl(i) + num_j = ao_nucl(j) + num_k = ao_nucl(k) + num_l = ao_nucl(l) + ao_two_e_integral = 0.d0 - if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then - do p = 1, 3 - I_power(p) = ao_power(i,p) - J_power(p) = ao_power(j,p) - K_power(p) = ao_power(k,p) - L_power(p) = ao_power(l,p) - I_center(p) = nucl_coord(num_i,p) - J_center(p) = nucl_coord(num_j,p) - K_center(p) = nucl_coord(num_k,p) - L_center(p) = nucl_coord(num_l,p) - enddo + if (num_i /= num_j .or. num_k /= num_l .or. num_j /= num_k)then + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + I_center(p) = nucl_coord(num_i,p) + J_center(p) = nucl_coord(num_j,p) + K_center(p) = nucl_coord(num_k,p) + L_center(p) = nucl_coord(num_l,p) + enddo - double precision :: coef1, coef2, coef3, coef4 - double precision :: p_inv,q_inv - double precision :: general_primitive_integral + double precision :: coef1, coef2, coef3, coef4 + double precision :: p_inv,q_inv + double precision :: general_primitive_integral - do p = 1, ao_prim_num(i) - coef1 = ao_coef_normalized_ordered_transp(p,i) - do q = 1, ao_prim_num(j) - coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) - call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,& - ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), & - I_power,J_power,I_center,J_center,dim1) - p_inv = 1.d0/pp - do r = 1, ao_prim_num(k) - coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) - do s = 1, ao_prim_num(l) - coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) - call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& - ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & - K_power,L_power,K_center,L_center,dim1) - q_inv = 1.d0/qq - integral = general_primitive_integral(dim1, & - P_new,P_center,fact_p,pp,p_inv,iorder_p, & - Q_new,Q_center,fact_q,qq,q_inv,iorder_q) - ao_two_e_integral = ao_two_e_integral + coef4 * integral - enddo ! s - enddo ! r - enddo ! q - enddo ! p + do p = 1, ao_prim_num(i) + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + call give_explicit_poly_and_gaussian(P_new,P_center,pp,fact_p,iorder_p,& + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j), & + I_power,J_power,I_center,J_center,dim1) + p_inv = 1.d0/pp + do r = 1, ao_prim_num(k) + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + call give_explicit_poly_and_gaussian(Q_new,Q_center,qq,fact_q,iorder_q,& + ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l), & + K_power,L_power,K_center,L_center,dim1) + q_inv = 1.d0/qq + integral = general_primitive_integral(dim1, & + P_new,P_center,fact_p,pp,p_inv,iorder_p, & + Q_new,Q_center,fact_q,qq,q_inv,iorder_q) + ao_two_e_integral = ao_two_e_integral + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p - else + else - do p = 1, 3 - I_power(p) = ao_power(i,p) - J_power(p) = ao_power(j,p) - K_power(p) = ao_power(k,p) - L_power(p) = ao_power(l,p) - enddo - double precision :: ERI + do p = 1, 3 + I_power(p) = ao_power(i,p) + J_power(p) = ao_power(j,p) + K_power(p) = ao_power(k,p) + L_power(p) = ao_power(l,p) + enddo + double precision :: ERI - do p = 1, ao_prim_num(i) - coef1 = ao_coef_normalized_ordered_transp(p,i) - do q = 1, ao_prim_num(j) - coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) - do r = 1, ao_prim_num(k) - coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) - do s = 1, ao_prim_num(l) - coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) - integral = ERI( & - ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& - I_power(1),J_power(1),K_power(1),L_power(1), & - I_power(2),J_power(2),K_power(2),L_power(2), & - I_power(3),J_power(3),K_power(3),L_power(3)) - ao_two_e_integral = ao_two_e_integral + coef4 * integral - enddo ! s - enddo ! r - enddo ! q - enddo ! p + do p = 1, ao_prim_num(i) + coef1 = ao_coef_normalized_ordered_transp(p,i) + do q = 1, ao_prim_num(j) + coef2 = coef1*ao_coef_normalized_ordered_transp(q,j) + do r = 1, ao_prim_num(k) + coef3 = coef2*ao_coef_normalized_ordered_transp(r,k) + do s = 1, ao_prim_num(l) + coef4 = coef3*ao_coef_normalized_ordered_transp(s,l) + integral = ERI( & + ao_expo_ordered_transp(p,i),ao_expo_ordered_transp(q,j),ao_expo_ordered_transp(r,k),ao_expo_ordered_transp(s,l),& + I_power(1),J_power(1),K_power(1),L_power(1), & + I_power(2),J_power(2),K_power(2),L_power(2), & + I_power(3),J_power(3),K_power(3),L_power(3)) + ao_two_e_integral = ao_two_e_integral + coef4 * integral + enddo ! s + enddo ! r + enddo ! q + enddo ! p + + endif endif - end double precision function ao_two_e_integral_schwartz_accel(i,j,k,l) @@ -350,71 +350,72 @@ BEGIN_PROVIDER [ logical, ao_two_e_integrals_in_map ] call map_load_from_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) print*, 'AO integrals provided' ao_two_e_integrals_in_map = .True. - return - endif + else - print*, 'Providing the AO integrals' - call wall_time(wall_0) - call wall_time(wall_1) - call cpu_time(cpu_1) + print*, 'Providing the AO integrals' + call wall_time(wall_0) + call wall_time(wall_1) + call cpu_time(cpu_1) - if (.True.) then - ! Avoid openMP - integral = ao_two_e_integral(1,1,1,1) - endif - - integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull - call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'ao_integrals') - - character(len=:), allocatable :: task - allocate(character(len=ao_num*12) :: task) - write(fmt,*) '(', ao_num, '(I5,X,I5,''|''))' - do l=1,ao_num - write(task,fmt) (i,l, i=1,l) - integer, external :: add_task_to_taskserver - if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then - stop 'Unable to add task to server' + if (.True.) then + ! Avoid openMP + integral = ao_two_e_integral(1,1,1,1) endif - enddo - deallocate(task) - integer, external :: zmq_set_running - if (zmq_set_running(zmq_to_qp_run_socket) == -1) then - print *, irp_here, ': Failed in zmq_set_running' - endif + integer(ZMQ_PTR) :: zmq_to_qp_run_socket, zmq_socket_pull + call new_parallel_job(zmq_to_qp_run_socket,zmq_socket_pull,'ao_integrals') - PROVIDE nproc - !$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1) - i = omp_get_thread_num() - if (i==0) then - call ao_two_e_integrals_in_map_collector(zmq_socket_pull) - else - call ao_two_e_integrals_in_map_slave_inproc(i) + character(len=:), allocatable :: task + allocate(character(len=ao_num*12) :: task) + write(fmt,*) '(', ao_num, '(I5,X,I5,''|''))' + do l=1,ao_num + write(task,fmt) (i,l, i=1,l) + integer, external :: add_task_to_taskserver + if (add_task_to_taskserver(zmq_to_qp_run_socket,trim(task)) == -1) then + stop 'Unable to add task to server' endif - !$OMP END PARALLEL + enddo + deallocate(task) - call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'ao_integrals') + integer, external :: zmq_set_running + if (zmq_set_running(zmq_to_qp_run_socket) == -1) then + print *, irp_here, ': Failed in zmq_set_running' + endif + + PROVIDE nproc + !$OMP PARALLEL DEFAULT(shared) private(i) num_threads(nproc+1) + i = omp_get_thread_num() + if (i==0) then + call ao_two_e_integrals_in_map_collector(zmq_socket_pull) + else + call ao_two_e_integrals_in_map_slave_inproc(i) + endif + !$OMP END PARALLEL + + call end_parallel_job(zmq_to_qp_run_socket, zmq_socket_pull, 'ao_integrals') - print*, 'Sorting the map' - call map_sort(ao_integrals_map) - call cpu_time(cpu_2) - call wall_time(wall_2) - integer(map_size_kind) :: get_ao_map_size, ao_map_size - ao_map_size = get_ao_map_size() + print*, 'Sorting the map' + call map_sort(ao_integrals_map) + call cpu_time(cpu_2) + call wall_time(wall_2) + integer(map_size_kind) :: get_ao_map_size, ao_map_size + ao_map_size = get_ao_map_size() - print*, 'AO integrals provided:' - print*, ' Size of AO map : ', map_mb(ao_integrals_map) ,'MB' - print*, ' Number of AO integrals :', ao_map_size - print*, ' cpu time :',cpu_2 - cpu_1, 's' - print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )' + print*, 'AO integrals provided:' + print*, ' Size of AO map : ', map_mb(ao_integrals_map) ,'MB' + print*, ' Number of AO integrals :', ao_map_size + print*, ' cpu time :',cpu_2 - cpu_1, 's' + print*, ' wall time :',wall_2 - wall_1, 's ( x ', (cpu_2-cpu_1)/(wall_2-wall_1+tiny(1.d0)), ' )' - ao_two_e_integrals_in_map = .True. + ao_two_e_integrals_in_map = .True. + + if (write_ao_two_e_integrals.and.mpi_master) then + call ezfio_set_work_empty(.False.) + call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) + call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read') + endif - if (write_ao_two_e_integrals.and.mpi_master) then - call ezfio_set_work_empty(.False.) - call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map) - call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read') endif END_PROVIDER diff --git a/src/mo_two_e_ints/mo_bi_integrals.irp.f b/src/mo_two_e_ints/mo_bi_integrals.irp.f index a9983e51..b926d688 100644 --- a/src/mo_two_e_ints/mo_bi_integrals.irp.f +++ b/src/mo_two_e_ints/mo_bi_integrals.irp.f @@ -189,7 +189,6 @@ subroutine add_integrals_to_map(mask_ijkl) two_e_tmp_2 = 0.d0 do j1 = 1,ao_num call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) - ! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) enddo do j1 = 1,ao_num kmax = 0 @@ -747,7 +746,6 @@ subroutine add_integrals_to_map_no_exit_34(mask_ijkl) two_e_tmp_2 = 0.d0 do j1 = 1,ao_num call get_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) - ! call compute_ao_two_e_integrals(j1,k1,l1,ao_num,two_e_tmp_0(1,j1)) enddo do j1 = 1,ao_num kmax = 0 From 051875a148504ded5fd2fad98f7169a3baa205f5 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 14 May 2020 11:34:58 +0200 Subject: [PATCH 18/37] Add cc-pv5z ECP BFD --- data/basis/cc-pv5z_ecp_bfd | 1019 ++++++++++++++++++++++++++++++++++++ 1 file changed, 1019 insertions(+) create mode 100644 data/basis/cc-pv5z_ecp_bfd diff --git a/data/basis/cc-pv5z_ecp_bfd b/data/basis/cc-pv5z_ecp_bfd new file mode 100644 index 00000000..a19ce9d8 --- /dev/null +++ b/data/basis/cc-pv5z_ecp_bfd @@ -0,0 +1,1019 @@ +ALUMINUM +s 9 1.00 +1 0.045518 0.206193 +2 0.100308 0.559887 +3 0.221051 0.407852 +4 0.487132 -0.041098 +5 1.073500 -0.238652 +6 2.365686 0.038132 +7 5.213294 -0.003935 +8 11.488606 0.000470 +9 25.317597 -0.000014 +s 1 1.00 +1 0.056415 1.000000 +s 1 1.00 +1 0.155063 1.000000 +s 1 1.00 +1 0.332041 1.000000 +s 1 1.00 +1 0.725343 1.000000 +p 9 1.00 +1 0.014848 0.009932 +2 0.030967 0.160212 +3 0.064586 0.389171 +4 0.134700 0.373235 +5 0.280932 0.195800 +6 0.585913 0.022947 +7 1.221985 -0.053293 +8 2.548578 0.004846 +9 5.315330 -0.000726 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1.000000 +s 1 1.00 +1 0.935157 1.000000 +s 1 1.00 +1 1.937532 1.000000 +p 9 1.00 +1 0.083598 0.044958 +2 0.167017 0.150175 +3 0.333673 0.255999 +4 0.666627 0.281879 +5 1.331816 0.242835 +6 2.660761 0.161134 +7 5.315785 0.082308 +8 10.620108 0.039899 +9 21.217318 0.004679 +p 1 1.00 +1 0.130580 1.000000 +p 1 1.00 +1 0.372674 1.000000 +p 1 1.00 +1 1.178227 1.000000 +p 1 1.00 +1 1.589967 1.000000 +d 1 1.00 +1 0.401152 1.000000 +d 1 1.00 +1 1.174596 1.000000 +d 1 1.00 +1 2.823972 1.000000 +d 1 1.00 +1 4.292433 1.000000 +f 1 1.00 +1 0.708666 1.000000 +f 1 1.00 +1 2.006788 1.000000 +f 1 1.00 +1 3.223721 1.000000 +g 1 1.00 +1 1.207657 1.000000 +g 1 1.00 +1 3.584495 1.000000 +h 1 1.00 +1 2.615818 1.000000 + +PHOSPHORUS +s 9 1.00 +1 0.074718 0.140225 +2 0.160834 0.506746 +3 0.346202 0.499893 +4 0.745215 0.037301 +5 1.604109 -0.284591 +6 3.452917 0.024766 +7 7.432561 0.001798 +8 15.998924 -0.000314 +9 34.438408 0.000088 +s 1 1.00 +1 0.082092 1.000000 +s 1 1.00 +1 0.195525 1.000000 +s 1 1.00 +1 0.434767 1.000000 +s 1 1.00 +1 1.027573 1.000000 +p 9 1.00 +1 0.050242 0.072095 +2 0.102391 0.278735 +3 0.208669 0.411034 +4 0.425256 0.304724 +5 0.866651 0.091727 +6 1.766191 -0.057060 +7 3.599410 -0.005103 +8 7.335418 0.000328 +9 14.949217 -0.000046 +p 1 1.00 +1 0.074159 1.000000 +p 1 1.00 +1 0.189382 1.000000 +p 1 1.00 +1 0.470798 1.000000 +p 1 1.00 +1 0.815677 1.000000 +d 1 1.00 +1 0.167800 1.000000 +d 1 1.00 +1 0.457307 1.000000 +d 1 1.00 +1 1.021650 1.000000 +d 1 1.00 +1 1.598720 1.000000 +f 1 1.00 +1 0.214751 1.000000 +f 1 1.00 +1 0.482380 1.000000 +f 1 1.00 +1 0.984966 1.000000 +g 1 1.00 +1 0.406484 1.000000 +g 1 1.00 +1 0.924507 1.000000 +h 1 1.00 +1 0.831913 1.000000 + +SILICON +s 9 1.00 +1 0.059887 0.167492 +2 0.130108 0.532550 +3 0.282668 0.464290 +4 0.614115 -0.002322 +5 1.334205 -0.268234 +6 2.898645 0.031921 +7 6.297493 -0.000106 +8 13.681707 -0.000145 +9 29.724387 0.000067 +s 1 1.00 +1 0.075500 1.000000 +s 1 1.00 +1 0.196459 1.000000 +s 1 1.00 +1 0.424036 1.000000 +s 1 1.00 +1 0.920486 1.000000 +p 9 1.00 +1 0.036525 0.078761 +2 0.076137 0.308331 +3 0.158712 0.417773 +4 0.330843 0.281676 +5 0.689658 0.069876 +6 1.437625 -0.056306 +7 2.996797 0.000744 +8 6.246966 -0.000259 +9 13.022097 -0.000022 +p 1 1.00 +1 0.048136 1.000000 +p 1 1.00 +1 0.115813 1.000000 +p 1 1.00 +1 0.238594 1.000000 +p 1 1.00 +1 0.496918 1.000000 +d 1 1.00 +1 0.127945 1.000000 +d 1 1.00 +1 0.353096 1.000000 +d 1 1.00 +1 0.805426 1.000000 +d 1 1.00 +1 1.247695 1.000000 +f 1 1.00 +1 0.172876 1.000000 +f 1 1.00 +1 0.402208 1.000000 +f 1 1.00 +1 0.833081 1.000000 +g 1 1.00 +1 0.299885 1.000000 +g 1 1.00 +1 0.647054 1.000000 +h 1 1.00 +1 0.557542 1.000000 + +SULFUR +s 9 1.00 +1 0.095120 0.140074 +2 0.202385 0.490942 +3 0.430611 0.515297 +4 0.916203 0.050320 +5 1.949388 -0.298908 +6 4.147674 0.019827 +7 8.824926 0.007266 +8 18.776623 -0.001602 +9 39.950656 0.000271 +s 1 1.00 +1 0.113918 1.000000 +s 1 1.00 +1 0.282790 1.000000 +s 1 1.00 +1 0.626702 1.000000 +s 1 1.00 +1 1.338226 1.000000 +p 9 1.00 +1 0.057087 0.081938 +2 0.115901 0.251826 +3 0.235305 0.376344 +4 0.477723 0.320902 +5 0.969889 0.143779 +6 1.969099 -0.045543 +7 3.997726 -0.017191 +8 8.116307 0.002580 +9 16.477979 -0.000222 +p 1 1.00 +1 0.079101 1.000000 +p 1 1.00 +1 0.210632 1.000000 +p 1 1.00 +1 0.522537 1.000000 +p 1 1.00 +1 0.924454 1.000000 +d 1 1.00 +1 0.186546 1.000000 +d 1 1.00 +1 0.462328 1.000000 +d 1 1.00 +1 0.955579 1.000000 +d 1 1.00 +1 2.334308 1.000000 +f 1 1.00 +1 0.274343 1.000000 +f 1 1.00 +1 0.661568 1.000000 +f 1 1.00 +1 1.389533 1.000000 +g 1 1.00 +1 0.486698 1.000000 +g 1 1.00 +1 1.166495 1.000000 +h 1 1.00 +1 0.839494 1.000000 + From ceeef553b1e31c09a5cf8b7f1ffeca0601c4183b Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 15 May 2020 14:53:55 +0200 Subject: [PATCH 19/37] Increased size of strings --- src/ezfio_files/ezfio.irp.f | 6 +++--- src/ezfio_files/get_unit_and_open.irp.f | 2 +- src/ezfio_files/qp_stop.irp.f | 4 ++-- 3 files changed, 6 insertions(+), 6 deletions(-) diff --git a/src/ezfio_files/ezfio.irp.f b/src/ezfio_files/ezfio.irp.f index e7a7a159..4f53b173 100644 --- a/src/ezfio_files/ezfio.irp.f +++ b/src/ezfio_files/ezfio.irp.f @@ -1,4 +1,4 @@ -BEGIN_PROVIDER [ character*(128), ezfio_filename ] +BEGIN_PROVIDER [ character*(1024), ezfio_filename ] implicit none BEGIN_DOC ! Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment @@ -34,7 +34,7 @@ BEGIN_PROVIDER [ character*(128), ezfio_filename ] ! Adjust out-of-memory killer flag such that the current process will be ! killed first by the OOM killer, allowing compute nodes to survive integer :: getpid - character*(64) :: command, pidc + character*(1024) :: command, pidc write(pidc,*) getpid() write(command,*) 'echo 15 > /proc//'//trim(adjustl(pidc))//'/oom_adj' call system(command) @@ -43,7 +43,7 @@ BEGIN_PROVIDER [ character*(128), ezfio_filename ] END_PROVIDER -BEGIN_PROVIDER [ character*(128), ezfio_work_dir ] +BEGIN_PROVIDER [ character*(1024), ezfio_work_dir ] implicit none BEGIN_DOC ! EZFIO/work/ diff --git a/src/ezfio_files/get_unit_and_open.irp.f b/src/ezfio_files/get_unit_and_open.irp.f index 71bbc76c..6440579f 100644 --- a/src/ezfio_files/get_unit_and_open.irp.f +++ b/src/ezfio_files/get_unit_and_open.irp.f @@ -17,7 +17,7 @@ integer function getUnitAndOpen(f,mode) END_DOC character*(*) :: f - character*(128) :: new_f + character*(256) :: new_f integer :: iunit logical :: is_open, exists character :: mode diff --git a/src/ezfio_files/qp_stop.irp.f b/src/ezfio_files/qp_stop.irp.f index b2618246..c1039dc3 100644 --- a/src/ezfio_files/qp_stop.irp.f +++ b/src/ezfio_files/qp_stop.irp.f @@ -1,5 +1,5 @@ - BEGIN_PROVIDER [ character*(128), qp_stop_filename ] -&BEGIN_PROVIDER [ character*(128), qp_kill_filename ] + BEGIN_PROVIDER [ character*(256), qp_stop_filename ] +&BEGIN_PROVIDER [ character*(256), qp_kill_filename ] &BEGIN_PROVIDER [ integer, qp_stop_variable ] implicit none BEGIN_DOC From c614cb39226e8c03badac1e782e0bb56ec21add0 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 15 May 2020 15:03:06 +0200 Subject: [PATCH 20/37] Fixed conversion --- bin/qp_convert_output_to_ezfio | 2 +- src/nuclei/nuclei.irp.f | 2 +- 2 files changed, 2 insertions(+), 2 deletions(-) diff --git a/bin/qp_convert_output_to_ezfio b/bin/qp_convert_output_to_ezfio index 5f0c4771..cbc81032 100755 --- a/bin/qp_convert_output_to_ezfio +++ b/bin/qp_convert_output_to_ezfio @@ -335,7 +335,7 @@ def write_ezfio(res, filename): def get_full_path(file_path): file_path = os.path.expanduser(file_path) file_path = os.path.expandvars(file_path) - file_path = os.path.abspath(file_path) +# file_path = os.path.abspath(file_path) return file_path diff --git a/src/nuclei/nuclei.irp.f b/src/nuclei/nuclei.irp.f index 88ee24e8..39e6b399 100644 --- a/src/nuclei/nuclei.irp.f +++ b/src/nuclei/nuclei.irp.f @@ -211,7 +211,7 @@ END_PROVIDER END_DOC integer :: iunit, i integer, external :: getUnitAndOpen - character*(128) :: filename + character*(1024) :: filename if (mpi_master) then call getenv('QP_ROOT',filename) filename = trim(filename)//'/data/list_element.txt' From 18d8d45cfc7c41809d20b8ed7c93c3dca7eda9ed Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 15 May 2020 15:20:54 +0200 Subject: [PATCH 21/37] Match PT2 instead of rPT2 --- src/cipsi/selection.irp.f | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index cf5b9965..551bd54f 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -29,7 +29,7 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) double precision, intent(in) :: variance(N_st) double precision, intent(in) :: norm(N_st) - double precision :: avg, pt2_rpt2(N_st), element, dt, x + double precision :: avg, rpt2(N_st), element, dt, x integer :: k integer, save :: i_iter=0 integer, parameter :: i_itermax = 1 @@ -49,13 +49,13 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) dt = 1.0d0 do k=1,N_st - ! PT2 + rPT2 - pt2_rpt2(k) = pt2(k)* (1.d0 + 1.d0/(1.d0 + norm(k))) + ! rPT2 + rpt2(k) = pt2(k)* (1.d0 + 1.d0/(1.d0 + norm(k))) enddo - avg = sum(pt2_rpt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero + avg = sum(pt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero do k=1,N_st - element = exp(dt*(pt2_rpt2(k)/avg -1.d0)) + element = exp(dt*(pt2(k)/avg -1.d0)) element = min(2.0d0 , element) element = max(0.5d0 , element) memo_pt2(k,i_iter) = element From 0776f88604250b6249e33066d528d542413b55c2 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 15 May 2020 15:26:15 +0200 Subject: [PATCH 22/37] Put back psi_average_norm_contrib_sorted in selection, but with 1.d-20 --- src/cipsi/selection.irp.f | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index 551bd54f..a8646627 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -326,7 +326,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d i = psi_bilinear_matrix_rows(l_a) if (nt + exc_degree(i) <= 4) then idx = psi_det_sorted_order(psi_bilinear_matrix_order(l_a)) - if (psi_average_norm_contrib_sorted(idx) > 0.d0) then + if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then indices(k) = idx k=k+1 endif @@ -350,7 +350,7 @@ subroutine select_singles_and_doubles(i_generator,hole_mask,particle_mask,fock_d idx = psi_det_sorted_order( & psi_bilinear_matrix_order( & psi_bilinear_matrix_transp_order(l_a))) - if (psi_average_norm_contrib_sorted(idx) > 0.d0) then + if (psi_average_norm_contrib_sorted(idx) > 1.d-20) then indices(k) = idx k=k+1 endif From d4bebb07bc31e5d41d42cd794aa510dc77db353a Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Fri, 15 May 2020 15:57:34 +0200 Subject: [PATCH 23/37] Tuned selection --- src/cipsi/selection.irp.f | 10 ++++++++-- 1 file changed, 8 insertions(+), 2 deletions(-) diff --git a/src/cipsi/selection.irp.f b/src/cipsi/selection.irp.f index a8646627..f6350a66 100644 --- a/src/cipsi/selection.irp.f +++ b/src/cipsi/selection.irp.f @@ -46,11 +46,11 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) i_iter = 1 endif - dt = 1.0d0 + dt = 2.0d0 do k=1,N_st ! rPT2 - rpt2(k) = pt2(k)* (1.d0 + 1.d0/(1.d0 + norm(k))) + rpt2(k) = pt2(k)/(1.d0 + norm(k)) enddo avg = sum(pt2(1:N_st)) / dble(N_st) - 1.d-32 ! Avoid future division by zero @@ -71,6 +71,12 @@ subroutine update_pt2_and_variance_weights(pt2, variance, norm, N_st) variance_match_weight(k) *= product(memo_variance(k,:)) enddo + if (N_det < 100) then + ! For tiny wave functions, weights are 1.d0 + pt2_match_weight(:) = 1.d0 + variance_match_weight(:) = 1.d0 + endif + threshold_davidson_pt2 = min(1.d-6, & max(threshold_davidson, 1.e-1 * PT2_relative_error * minval(abs(pt2(1:N_states)))) ) From 512525508b6acea891d3cdf9daadb546cd86c9ce Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 20 May 2020 11:45:41 +0200 Subject: [PATCH 24/37] Fixed division by zero in RSDFT --- src/dft_utils_func/routines_exc_sr_lda.irp.f | 3 ++ src/utils/need.irp.f | 51 +++++++++++--------- src/utils/prim_in_r.irp.f | 5 +- 3 files changed, 34 insertions(+), 25 deletions(-) diff --git a/src/dft_utils_func/routines_exc_sr_lda.irp.f b/src/dft_utils_func/routines_exc_sr_lda.irp.f index d64d826d..ea1dcd69 100644 --- a/src/dft_utils_func/routines_exc_sr_lda.irp.f +++ b/src/dft_utils_func/routines_exc_sr_lda.irp.f @@ -138,6 +138,8 @@ subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b) !Density and kF rho_a_2=rho_a*2.D0 akf = ckf*(rho_a_2**f13) + ! Avoid division by zero + if (akf == 0.d0) akf = 1.d-20 a = mu/(z2*akf) a2 = a*a a3 = a2*a @@ -169,6 +171,7 @@ subroutine ex_lda_sr(mu,rho_a,rho_b,ex,vx_a,vx_b) !Density and kF rho_b_2= rho_b * 2.d0 akf = ckf*(rho_b_2**f13) + if (akf == 0.d0) akf = 1.d-20 a = mu/(z2*akf) a2 = a*a a3 = a2*a diff --git a/src/utils/need.irp.f b/src/utils/need.irp.f index d3bedc30..0e36351c 100644 --- a/src/utils/need.irp.f +++ b/src/utils/need.irp.f @@ -92,42 +92,47 @@ end double precision function erf0(x) - implicit double precision (a-h,o-z) - if(x.lt.0.d0)then - erf0=-gammp(0.5d0,x**2) + implicit none + double precision, intent(in) :: x + double precision, external :: gammp + if(x < 0.d0)then + erf0=-gammp(0.5d0,x*x) else - erf0=gammp(0.5d0,x**2) + erf0=gammp(0.5d0,x*x) endif end double precision function gammp(a,x) - implicit double precision (a-h,o-z) - if(x.lt.0..or.a.le.0.)stop 'error in gammp' - if(x.lt.a+1.)then + implicit none + double precision, intent(in) :: a, x + double precision :: gln, gammcf + if(x<0.d0.or.a<=0.d0) then + stop 'error in gammp' + endif + if(x < a+1.d0)then call gser(gammp,a,x,gln) else call gcf(gammcf,a,x,gln) - gammp=1.-gammcf + gammp=1.d0-gammcf endif - return end subroutine gser(gamser,a,x,gln) implicit double precision (a-h,o-z) - parameter (itmax=100,eps=3.e-7) + parameter (itmax=100,eps=3.d-7) gln=gammln(a) - if(x.le.0.)then - if(x.lt.0.) stop 'error in gser' - gamser=0. + if(x.le.0.d0)then + if(x.lt.0.d0) stop 'error in gser' + gamser=0.d0 return endif ap=a - sum=1./a + sum=1.d0/a del=sum do 11 n=1,itmax - ap=ap+1. + ap=ap+1.d0 del=del*x/ap sum=sum+del if(abs(del).lt.abs(sum)*eps)go to 1 @@ -139,14 +144,14 @@ subroutine gcf(gammcf,a,x,gln) implicit double precision (a-h,o-z) - parameter (itmax=100,eps=3.e-7) + parameter (itmax=100,eps=3.d-7) gln=gammln(a) - gold=0. - a0=1. + gold=0.d0 + a0=1.d0 a1=x - b0=0. - b1=1. - fac=1. + b0=0.d0 + b1=1.d0 + fac=1.d0 do 11 n=1,itmax an=float(n) ana=an-a @@ -155,8 +160,8 @@ anf=an*fac a1=x*a0+anf*a1 b1=x*b0+anf*b1 - if(a1.ne.0.)then - fac=1./a1 + if(a1.ne.0.d0)then + fac=1.d0/a1 g=b1*fac if(abs((g-gold)/g).lt.eps)go to 1 gold=g diff --git a/src/utils/prim_in_r.irp.f b/src/utils/prim_in_r.irp.f index af68ff6d..e0d124da 100644 --- a/src/utils/prim_in_r.irp.f +++ b/src/utils/prim_in_r.irp.f @@ -24,8 +24,9 @@ double precision function primitive_value_explicit(power_prim,center_prim,alpha, end double precision function give_pol_in_r(r,pol,center, alpha,iorder, max_dim) - double precision :: r(3), center(3), alpha,pol(0:max_dim,3) + implicit none integer, intent(in) :: iorder(3), max_dim + double precision :: r(3), center(3), alpha,pol(0:max_dim,3) integer :: i,m double precision :: gauss(3), x gauss = 0.d0 @@ -33,7 +34,7 @@ double precision function give_pol_in_r(r,pol,center, alpha,iorder, max_dim) do m = 1, 3 x = r(m) - center(m) do i = 0, iorder(m) - gauss(m) += pol(i,m) * dexp(-alpha *x**2 ) * x**i + gauss(m) += pol(i,m) * dexp(-alpha *x*x ) * x**i enddo enddo give_pol_in_r = gauss(1) * gauss(2) * gauss(3) From 9c52a612dd514ab655653969c993e0cc2a501b1f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 25 May 2020 09:18:31 +0200 Subject: [PATCH 25/37] Interatomic distance --- src/nuclei/nuclei.irp.f | 14 +++ src/utils/need.irp.f | 210 ---------------------------------------- 2 files changed, 14 insertions(+), 210 deletions(-) delete mode 100644 src/utils/need.irp.f diff --git a/src/nuclei/nuclei.irp.f b/src/nuclei/nuclei.irp.f index 39e6b399..523bd80f 100644 --- a/src/nuclei/nuclei.irp.f +++ b/src/nuclei/nuclei.irp.f @@ -42,6 +42,7 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ] ' Atom Charge X Y Z ' write(6,ft) & '================','============','============','============','============' + do i=1,nucl_num write(6,f) nucl_label(i), nucl_charge(i), & nucl_coord(i,1)*a0, & @@ -52,6 +53,19 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ] '================','============','============','============','============' write(6,'(A)') '' + double precision :: dist_min, x, y, z + dist_min = huge(1.d0) + do i=1,nucl_num + do j=i+1,nucl_num + x = nucl_coord(i,1)-nucl_coord(j,1) + y = nucl_coord(i,2)-nucl_coord(j,2) + z = nucl_coord(i,3)-nucl_coord(j,3) + dist_min = min(x*x + y*y + z*z, dist_min) + enddo + enddo + write(6,'(A,F12.4,A)') 'Minimal interatomic distance found: ', & + dsqrt(dist_min)*a0,' Angstrom' + endif IRP_IF MPI_DEBUG diff --git a/src/utils/need.irp.f b/src/utils/need.irp.f deleted file mode 100644 index 0e36351c..00000000 --- a/src/utils/need.irp.f +++ /dev/null @@ -1,210 +0,0 @@ - - double precision function SABpartial(zA,zB,A,B,nA,nB,gamA,gamB,l) - implicit double precision(a-h,o-z) - dimension nA(3),nB(3) - dimension A(3),B(3) - gamtot=gamA+gamB - SABpartial=1.d0 - - u=gamA/gamtot*A(l)+gamB/gamtot*B(l) - arg=gamtot*u**2-gamA*A(l)**2-gamB*B(l)**2 - alpha=dexp(arg) - &/gamtot**((1.d0+dfloat(nA(l))+dfloat(nB(l)))/2.d0) - wA=dsqrt(gamtot)*(u-A(l)) - wB=dsqrt(gamtot)*(u-B(l)) - boundA=dsqrt(gamtot)*(zA-u) - boundB=dsqrt(gamtot)*(zB-u) - - accu=0.d0 - do n=0,nA(l) - do m=0,nB(l) - integ=nA(l)+nB(l)-n-m - accu=accu - & +wA**n*wB**m*binom(nA(l),n)*binom(nB(l),m) - & *(rinteg(integ,boundB)-rinteg(integ,boundA)) - enddo - enddo - SABpartial=SABpartial*accu*alpha - end - - double precision function rintgauss(n) - implicit double precision(a-h,o-z) - rintgauss=dsqrt(dacos(-1.d0)) - if(n.eq.0)return - if(n.eq.1)then - rintgauss=0.d0 - return - endif - if(iand(n,1).eq.1)then - rintgauss=0.d0 - return - endif - rintgauss=rintgauss/2.d0**(n/2) - rintgauss=rintgauss*ddfact2(n-1) - end - - double precision function rinteg(n,u) - implicit double precision(a-h,o-z) - include 'constants.include.F' - ichange=1 - factor=1.d0 - if(u.lt.0.d0)then - u=-u - factor=(-1.d0)**(n+1) - ichange=-1 - endif - if(iand(n,1).eq.0)then - rinteg=0.d0 - do l=0,n-2,2 - prod=b_coef(l,u) - do k=l+2,n-2,2 - prod=prod*a_coef(k) - enddo - rinteg=rinteg+prod - enddo - prod=dsqrt(pi)/2.d0*erf0(u) - do k=0,n-2,2 - prod=prod*a_coef(k) - enddo - rinteg=rinteg+prod - endif - - if(iand(n,1).eq.1)then - rinteg=0.d0 - do l=1,n-2,2 - prod=b_coef(l,u) - do k=l+2,n-2,2 - prod=prod*a_coef(k) - enddo - rinteg=rinteg+prod - enddo - prod=0.5d0*(1.d0-dexp(-u**2)) - do k=1,n-2,2 - prod=prod*a_coef(k) - enddo - rinteg=rinteg+prod - endif - - rinteg=rinteg*factor - - if(ichange.eq.-1)u=-u - - end - - double precision function erf0(x) - implicit none - double precision, intent(in) :: x - double precision, external :: gammp - if(x < 0.d0)then - erf0=-gammp(0.5d0,x*x) - else - erf0=gammp(0.5d0,x*x) - endif - end - - - double precision function gammp(a,x) - implicit none - double precision, intent(in) :: a, x - double precision :: gln, gammcf - if(x<0.d0.or.a<=0.d0) then - stop 'error in gammp' - endif - if(x < a+1.d0)then - call gser(gammp,a,x,gln) - else - call gcf(gammcf,a,x,gln) - gammp=1.d0-gammcf - endif - end - - - subroutine gser(gamser,a,x,gln) - implicit double precision (a-h,o-z) - parameter (itmax=100,eps=3.d-7) - gln=gammln(a) - if(x.le.0.d0)then - if(x.lt.0.d0) stop 'error in gser' - gamser=0.d0 - return - endif - ap=a - sum=1.d0/a - del=sum - do 11 n=1,itmax - ap=ap+1.d0 - del=del*x/ap - sum=sum+del - if(abs(del).lt.abs(sum)*eps)go to 1 -11 continue - stop 'a too large, itmax too small' -1 gamser=sum*exp(-x+a*log(x)-gln) - return - end - - subroutine gcf(gammcf,a,x,gln) - implicit double precision (a-h,o-z) - parameter (itmax=100,eps=3.d-7) - gln=gammln(a) - gold=0.d0 - a0=1.d0 - a1=x - b0=0.d0 - b1=1.d0 - fac=1.d0 - do 11 n=1,itmax - an=float(n) - ana=an-a - a0=(a1+a0*ana)*fac - b0=(b1+b0*ana)*fac - anf=an*fac - a1=x*a0+anf*a1 - b1=x*b0+anf*b1 - if(a1.ne.0.d0)then - fac=1.d0/a1 - g=b1*fac - if(abs((g-gold)/g).lt.eps)go to 1 - gold=g - endif -11 continue - stop 'a too large, itmax too small' -1 gammcf=exp(-x+a*log(x)-gln)*g - return - end - - double precision function ddfact2(n) - implicit double precision(a-h,o-z) - if(iand(n,1).eq.0)stop 'error in ddfact2' - ddfact2=1.d0 - do i=1,n,2 - ddfact2=ddfact2*dfloat(i) - enddo - end - - double precision function a_coef(n) - implicit double precision(a-h,o-z) - a_coef=dfloat(n+1)/2.d0 - end - - double precision function b_coef(n,u) - implicit double precision(a-h,o-z) - b_coef=-0.5d0*u**(n+1)*dexp(-u**2) - end - - double precision function gammln(xx) - implicit double precision (a-h,o-z) - real*8 cof(6),stp,half,one,fpf,x,tmp,ser - data cof,stp/76.18009173d0,-86.50532033d0,24.01409822d0, - * -1.231739516d0,.120858003d-2,-.536382d-5,2.50662827465d0/ - data half,one,fpf/0.5d0,1.0d0,5.5d0/ - x=xx-one - tmp=x+fpf - tmp=(x+half)*log(tmp)-tmp - ser=one - do 11 j=1,6 - x=x+one - ser=ser+cof(j)/x -11 continue - gammln=tmp+log(stp*ser) - return - end From 75891f14b7981364bd030df77ded8215183e2ff3 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 25 May 2020 11:31:28 +0200 Subject: [PATCH 26/37] Linear dependencies cutoff --- ocaml/Generic_input_of_rst.ml | 5 +- ocaml/Input_ao_basis.ml | 46 +++---- ocaml/Input_determinants_by_hand.ml | 12 +- ocaml/Input_mo_basis.ml | 4 +- ocaml/Input_nuclei_by_hand.ml | 22 ++-- ocaml/Long_basis.ml | 3 +- ocaml/MO_class.ml | 5 +- ocaml/Message.ml | 13 +- ocaml/Molecule.ml | 7 +- ocaml/Point3d.ml | 3 +- ocaml/Pseudo.ml | 5 +- ocaml/Qpackage.ml | 4 +- ocaml/Qputils.ml | 3 + ocaml/qp_create_ezfio.ml | 42 +++---- src/ao_one_e_ints/ao_ortho_canonical.irp.f | 11 +- src/ao_one_e_ints/ao_overlap.irp.f | 7 +- src/mo_guess/mo_ortho_lowdin.irp.f | 2 +- src/mo_one_e_ints/EZFIO.cfg | 5 + src/mo_one_e_ints/orthonormalize.irp.f | 2 +- src/scf_utils/huckel.irp.f | 2 - src/utils/extrapolation.irp.f | 2 +- src/utils/linear_algebra.irp.f | 138 +++++++++++---------- 22 files changed, 181 insertions(+), 162 deletions(-) diff --git a/ocaml/Generic_input_of_rst.ml b/ocaml/Generic_input_of_rst.ml index ec7de8c9..fec7c0da 100644 --- a/ocaml/Generic_input_of_rst.ml +++ b/ocaml/Generic_input_of_rst.ml @@ -1,6 +1,7 @@ open Sexplib open Sexplib.Std open Qptypes +open Qputils let fail_msg str (ex,range) = @@ -25,7 +26,7 @@ let fail_msg str (ex,range) = in let str = String_ext.tr str ~target:'(' ~replacement:' ' |> String_ext.split ~on:')' - |> List.map String_ext.strip + |> list_map String_ext.strip |> List.filter (fun x -> match String_ext.substr_index ~pos:0 ~pattern:"##" x with | None -> false @@ -48,7 +49,7 @@ let of_rst t_of_sexp s = Rst_string.to_string s |> String_ext.split ~on:'\n' |> List.filter (fun line -> String.contains line '=') - |> List.map (fun line -> + |> list_map (fun line -> "("^( String_ext.tr ~target:'=' ~replacement:' ' line )^")" ) diff --git a/ocaml/Input_ao_basis.ml b/ocaml/Input_ao_basis.ml index f0b3e92c..a73d641c 100644 --- a/ocaml/Input_ao_basis.ml +++ b/ocaml/Input_ao_basis.ml @@ -202,14 +202,14 @@ end = struct in let ao_prim_num = Array.to_list ao_prim_num - |> List.map AO_prim_number.to_int + |> list_map AO_prim_number.to_int in Ezfio.set_ao_basis_ao_prim_num (Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| ao_num |] ~data:ao_prim_num) ; let ao_nucl = Array.to_list ao_nucl - |> List.map Nucl_number.to_int + |> list_map Nucl_number.to_int in Ezfio.set_ao_basis_ao_nucl(Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| ao_num |] ~data:ao_nucl) ; @@ -217,9 +217,9 @@ end = struct let ao_power = let l = Array.to_list ao_power in List.concat [ - (List.map (fun a -> Positive_int.to_int a.Symmetry.Xyz.x) l) ; - (List.map (fun a -> Positive_int.to_int a.Symmetry.Xyz.y) l) ; - (List.map (fun a -> Positive_int.to_int a.Symmetry.Xyz.z) l) ] + (list_map (fun a -> Positive_int.to_int a.Symmetry.Xyz.x) l) ; + (list_map (fun a -> Positive_int.to_int a.Symmetry.Xyz.y) l) ; + (list_map (fun a -> Positive_int.to_int a.Symmetry.Xyz.z) l) ] in Ezfio.set_ao_basis_ao_power(Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| ao_num ; 3 |] ~data:ao_power) ; @@ -230,14 +230,14 @@ end = struct let ao_coef = Array.to_list ao_coef - |> List.map AO_coef.to_float + |> list_map AO_coef.to_float in Ezfio.set_ao_basis_ao_coef(Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_coef) ; let ao_expo = Array.to_list ao_expo - |> List.map AO_expo.to_float + |> list_map AO_expo.to_float in Ezfio.set_ao_basis_ao_expo(Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| ao_num ; ao_prim_num_max |] ~data:ao_expo) ; @@ -299,8 +299,8 @@ end = struct | Some (s', g', n') -> if s <> s' || n <> n' then find2 (s,g,n) a (i+1) else - let lc = List.map (fun (prim, _) -> prim) g.Gto.lc - and lc' = List.map (fun (prim, _) -> prim) g'.Gto.lc + let lc = list_map (fun (prim, _) -> prim) g.Gto.lc + and lc' = list_map (fun (prim, _) -> prim) g'.Gto.lc in if lc <> lc' then find2 (s,g,n) a (i+1) else (a.(i) <- None ; i) in @@ -314,14 +314,14 @@ end = struct let of_long_basis long_basis name ao_cartesian = let ao_num = List.length long_basis |> AO_number.of_int in let ao_prim_num = - List.map (fun (_,g,_) -> List.length g.Gto.lc + list_map (fun (_,g,_) -> List.length g.Gto.lc |> AO_prim_number.of_int ) long_basis |> Array.of_list and ao_nucl = - List.map (fun (_,_,n) -> n) long_basis + list_map (fun (_,_,n) -> n) long_basis |> Array.of_list and ao_power = - List.map (fun (x,_,_) -> x) long_basis + list_map (fun (x,_,_) -> x) long_basis |> Array.of_list in let ao_prim_num_max = Array.fold_left (fun s x -> @@ -331,15 +331,15 @@ end = struct in let gtos = - List.map (fun (_,x,_) -> x) long_basis + list_map (fun (_,x,_) -> x) long_basis in let create_expo_coef ec = let coefs = begin match ec with - | `Coefs -> List.map (fun x-> - List.map (fun (_,coef) -> AO_coef.to_float coef) x.Gto.lc ) gtos - | `Expos -> List.map (fun x-> - List.map (fun (prim,_) -> AO_expo.to_float + | `Coefs -> list_map (fun x-> + list_map (fun (_,coef) -> AO_coef.to_float coef) x.Gto.lc ) gtos + | `Expos -> list_map (fun x-> + list_map (fun (prim,_) -> AO_expo.to_float prim.GaussianPrimitive.expo) x.Gto.lc ) gtos end in @@ -450,7 +450,7 @@ Basis set (read-only) :: (string_of_bool b.ao_normalized) (Basis.to_string short_basis |> String_ext.split ~on:'\n' - |> List.map (fun x-> " "^x) + |> list_map (fun x-> " "^x) |> String.concat "\n" ) print_sym @@ -490,16 +490,16 @@ md5 = %s " (AO_basis_name.to_string b.ao_basis) (AO_number.to_string b.ao_num) - (b.ao_prim_num |> Array.to_list |> List.map + (b.ao_prim_num |> Array.to_list |> list_map (AO_prim_number.to_string) |> String.concat ", " ) (AO_prim_number.to_string b.ao_prim_num_max) - (b.ao_nucl |> Array.to_list |> List.map Nucl_number.to_string |> + (b.ao_nucl |> Array.to_list |> list_map Nucl_number.to_string |> String.concat ", ") - (b.ao_power |> Array.to_list |> List.map (fun x-> + (b.ao_power |> Array.to_list |> list_map (fun x-> "("^(Symmetry.Xyz.to_string x)^")" )|> String.concat ", ") - (b.ao_coef |> Array.to_list |> List.map AO_coef.to_string + (b.ao_coef |> Array.to_list |> list_map AO_coef.to_string |> String.concat ", ") - (b.ao_expo |> Array.to_list |> List.map AO_expo.to_string + (b.ao_expo |> Array.to_list |> list_map AO_expo.to_string |> String.concat ", ") (b.ao_cartesian |> string_of_bool) (b.ao_normalized |> string_of_bool) diff --git a/ocaml/Input_determinants_by_hand.ml b/ocaml/Input_determinants_by_hand.ml index dee338e3..fb0aef7f 100644 --- a/ocaml/Input_determinants_by_hand.ml +++ b/ocaml/Input_determinants_by_hand.ml @@ -377,7 +377,7 @@ end = struct (coefs_string i) (Determinant.to_string ~mo_num:mo_num b.psi_det.(i) |> String_ext.split ~on:'\n' - |> List.map (fun x -> " "^x) + |> list_map (fun x -> " "^x) |> String.concat "\n" ) ) @@ -427,7 +427,7 @@ psi_det = %s (b.n_det |> Det_number.to_string) (b.n_states |> States_number.to_string) (b.expected_s2 |> Positive_float.to_string) - (b.state_average_weight |> Array.to_list |> List.map Positive_float.to_string |> String.concat ",") + (b.state_average_weight |> Array.to_list |> list_map Positive_float.to_string |> String.concat ",") (b.psi_coef |> Array.map Det_coef.to_string |> Array.to_list |> String.concat ", ") (b.psi_det |> Array.map (Determinant.to_string ~mo_num) |> Array.to_list @@ -457,7 +457,7 @@ psi_det = %s else ( (String.contains line '=') && (line.[0] = ' ') ) ) - |> List.map (fun line -> + |> list_map (fun line -> "("^( String_ext.tr line ~target:'=' ~replacement:' ' |> String.trim @@ -468,7 +468,7 @@ psi_det = %s (* Handle determinant coefs *) let dets = match ( dets |> String_ext.split ~on:'\n' - |> List.map String.trim + |> list_map String.trim ) with | _::lines -> lines | _ -> failwith "Error in determinants" @@ -481,7 +481,7 @@ psi_det = %s | ""::c::tail -> let c = String_ext.split ~on:'\t' c - |> List.map (fun x -> Det_coef.of_float (Float.of_string x)) + |> list_map (fun x -> Det_coef.of_float (Float.of_string x)) |> Array.of_list in read_coefs (c::accu) tail @@ -499,7 +499,7 @@ psi_det = %s let i = i-1 in - List.map (fun x -> Det_coef.to_string x.(i)) buffer + list_map (fun x -> Det_coef.to_string x.(i)) buffer |> String.concat " " in let rec build_result = function diff --git a/ocaml/Input_mo_basis.ml b/ocaml/Input_mo_basis.ml index 94435349..a4e6176a 100644 --- a/ocaml/Input_mo_basis.ml +++ b/ocaml/Input_mo_basis.ml @@ -257,9 +257,9 @@ mo_coef = %s " (MO_label.to_string b.mo_label) (MO_number.to_string b.mo_num) - (b.mo_class |> Array.to_list |> List.map + (b.mo_class |> Array.to_list |> list_map (MO_class.to_string) |> String.concat ", " ) - (b.mo_occ |> Array.to_list |> List.map + (b.mo_occ |> Array.to_list |> list_map (MO_occ.to_string) |> String.concat ", " ) (b.mo_coef |> Array.map (fun x-> Array.map MO_coef.to_string x |> diff --git a/ocaml/Input_nuclei_by_hand.ml b/ocaml/Input_nuclei_by_hand.ml index f195a2de..44747f20 100644 --- a/ocaml/Input_nuclei_by_hand.ml +++ b/ocaml/Input_nuclei_by_hand.ml @@ -50,7 +50,7 @@ end = struct in let labels = Array.to_list labels - |> List.map Element.to_string + |> list_map Element.to_string in Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| nucl_num |] ~data:labels @@ -70,7 +70,7 @@ end = struct in let charges = Array.to_list charges - |> List.map Charge.to_float + |> list_map Charge.to_float in Ezfio.ezfio_array_of_list ~rank:1 ~dim:[| nucl_num |] ~data:charges @@ -101,9 +101,9 @@ end = struct in let coord = Array.to_list coord in let coord = - (List.map (fun x-> x.Point3d.x) coord) @ - (List.map (fun x-> x.Point3d.y) coord) @ - (List.map (fun x-> x.Point3d.z) coord) + (list_map (fun x-> x.Point3d.x) coord) @ + (list_map (fun x-> x.Point3d.y) coord) @ + (list_map (fun x-> x.Point3d.z) coord) in Ezfio.ezfio_array_of_list ~rank:2 ~dim:[| nucl_num ; 3 |] ~data:coord @@ -159,11 +159,11 @@ nucl_charge = %s nucl_coord = %s " (Nucl_number.to_string b.nucl_num) - (b.nucl_label |> Array.to_list |> List.map + (b.nucl_label |> Array.to_list |> list_map (Element.to_string) |> String.concat ", " ) - (b.nucl_charge |> Array.to_list |> List.map + (b.nucl_charge |> Array.to_list |> list_map (Charge.to_string) |> String.concat ", " ) - (b.nucl_coord |> Array.to_list |> List.map + (b.nucl_coord |> Array.to_list |> list_map (Point3d.to_string ~units:Units.Bohr) |> String.concat "\n" ) ;; @@ -226,11 +226,11 @@ Nuclear coordinates in xyz format (Angstroms) :: let result = { nucl_num = List.length atom_list |> Nucl_number.of_int ~max:nmax; - nucl_label = List.map (fun x -> + nucl_label = list_map (fun x -> x.Atom.element) atom_list |> Array.of_list ; - nucl_charge = List.map (fun x -> + nucl_charge = list_map (fun x -> x.Atom.charge ) atom_list |> Array.of_list ; - nucl_coord = List.map (fun x -> + nucl_coord = list_map (fun x -> x.Atom.coord ) atom_list |> Array.of_list ; } in Some result diff --git a/ocaml/Long_basis.ml b/ocaml/Long_basis.ml index dd5af64a..6c88954a 100644 --- a/ocaml/Long_basis.ml +++ b/ocaml/Long_basis.ml @@ -1,4 +1,5 @@ open Qptypes +open Qputils open Sexplib.Std type t = (Symmetry.Xyz.t * Gto.t * Nucl_number.t ) list [@@deriving sexp] @@ -39,7 +40,7 @@ let to_basis b = let to_string b = - let middle = List.map (fun (x,y,z) -> + let middle = list_map (fun (x,y,z) -> "( "^((string_of_int (Nucl_number.to_int z)))^", "^ (Symmetry.Xyz.to_string x)^", "^(Gto.to_string y) ^" )" diff --git a/ocaml/MO_class.ml b/ocaml/MO_class.ml index f4a2d7d2..090e3adf 100644 --- a/ocaml/MO_class.ml +++ b/ocaml/MO_class.ml @@ -1,4 +1,5 @@ open Qptypes +open Qputils open Sexplib.Std @@ -13,7 +14,7 @@ type t = let to_string x = let print_list l = - let s = List.map (fun x-> MO_number.to_int x |> string_of_int ) l + let s = list_map (fun x-> MO_number.to_int x |> string_of_int ) l |> (String.concat ", ") in "("^s^")" @@ -43,7 +44,7 @@ let of_string s = let _mo_number_list_of_range range = - Range.of_string range |> List.map MO_number.of_int + Range.of_string range |> list_map MO_number.of_int let create_core range = Core (_mo_number_list_of_range range) diff --git a/ocaml/Message.ml b/ocaml/Message.ml index 2ea1d38c..b7d77430 100644 --- a/ocaml/Message.ml +++ b/ocaml/Message.ml @@ -1,5 +1,6 @@ open Sexplib.Std open Qptypes +open Qputils (** New job : Request to create a new multi-tasked job *) @@ -193,12 +194,12 @@ end = struct } let create ~state ~task_ids = { state = State.of_string state ; - task_ids = List.map Id.Task.of_int task_ids + task_ids = list_map Id.Task.of_int task_ids } let to_string x = Printf.sprintf "del_task %s %s" (State.to_string x.state) - (String.concat "|" @@ List.map Id.Task.to_string x.task_ids) + (String.concat "|" @@ list_map Id.Task.to_string x.task_ids) end @@ -219,7 +220,7 @@ end = struct else "done" in Printf.sprintf "del_task_reply %s %s" - more (String.concat "|" @@ List.map Id.Task.to_string x.task_ids) + more (String.concat "|" @@ list_map Id.Task.to_string x.task_ids) end @@ -303,7 +304,7 @@ end = struct "get_tasks_reply ok" let to_string_list x = "get_tasks_reply ok" :: ( - List.map (fun (task_id, task) -> + list_map (fun (task_id, task) -> match task_id with | Some task_id -> Printf.sprintf "%d %s" (Id.Task.to_int task_id) task | None -> Printf.sprintf "0 terminate" @@ -408,14 +409,14 @@ end = struct let create ~state ~client_id ~task_ids = { client_id = Id.Client.of_int client_id ; state = State.of_string state ; - task_ids = List.map Id.Task.of_int task_ids; + task_ids = list_map Id.Task.of_int task_ids; } let to_string x = Printf.sprintf "task_done %s %d %s" (State.to_string x.state) (Id.Client.to_int x.client_id) - (String.concat "|" @@ List.map Id.Task.to_string x.task_ids) + (String.concat "|" @@ list_map Id.Task.to_string x.task_ids) end (** Terminate *) diff --git a/ocaml/Molecule.ml b/ocaml/Molecule.ml index 78ceff0c..186f4d01 100644 --- a/ocaml/Molecule.ml +++ b/ocaml/Molecule.ml @@ -1,4 +1,5 @@ open Qptypes +open Qputils open Sexplib.Std exception MultiplicityError of string @@ -96,7 +97,7 @@ let to_string_general ~f m = let title = name m in - [ string_of_int n ; title ] @ (List.map f nuclei) + [ string_of_int n ; title ] @ (list_map f nuclei) |> String.concat "\n" let to_string = @@ -112,7 +113,7 @@ let of_xyz_string s = let l = String_ext.split s ~on:'\n' |> List.filter (fun x -> x <> "") - |> List.map (fun x -> Atom.of_string units x) + |> list_map (fun x -> Atom.of_string units x) in let ne = ( get_charge { nuclei=l ; @@ -186,7 +187,7 @@ let of_file let distance_matrix molecule = let coord = molecule.nuclei - |> List.map (fun x -> x.Atom.coord) + |> list_map (fun x -> x.Atom.coord) |> Array.of_list in let n = diff --git a/ocaml/Point3d.ml b/ocaml/Point3d.ml index ab086dee..57b02bfe 100644 --- a/ocaml/Point3d.ml +++ b/ocaml/Point3d.ml @@ -1,4 +1,5 @@ open Qptypes +open Qputils open Sexplib.Std type t = { @@ -23,7 +24,7 @@ let of_string ~units s = let l = s |> String_ext.split ~on:' ' |> List.filter (fun x -> x <> "") - |> List.map float_of_string + |> list_map float_of_string |> Array.of_list in { x = l.(0) *. f ; diff --git a/ocaml/Pseudo.ml b/ocaml/Pseudo.ml index 0fd2c263..9bddca02 100644 --- a/ocaml/Pseudo.ml +++ b/ocaml/Pseudo.ml @@ -1,4 +1,5 @@ open Sexplib.Std +open Qputils open Qptypes @@ -81,7 +82,7 @@ let to_string_local = function | t -> "Local component:" :: ( Printf.sprintf "%20s %8s %20s" "Coeff." "r^n" "Exp." ) :: - ( List.map (fun (l,c) -> Printf.sprintf "%20f %8d %20f" + ( list_map (fun (l,c) -> Printf.sprintf "%20f %8d %20f" (AO_coef.to_float c) (R_power.to_int l.GaussianPrimitive_local.r_power) (AO_expo.to_float l.GaussianPrimitive_local.expo) @@ -95,7 +96,7 @@ let to_string_non_local = function | t -> "Non-local component:" :: ( Printf.sprintf "%20s %8s %20s %8s" "Coeff." "r^n" "Exp." "Proj") :: - ( List.map (fun (l,c) -> + ( list_map (fun (l,c) -> let p = Positive_int.to_int l.GaussianPrimitive_non_local.proj in diff --git a/ocaml/Qpackage.ml b/ocaml/Qpackage.ml index 5099a231..d78d3b73 100644 --- a/ocaml/Qpackage.ml +++ b/ocaml/Qpackage.ml @@ -30,7 +30,7 @@ let bit_kind_size = lazy ( in begin match (String_ext.rsplit2 ~on:':' line) with | Some (_ ,buffer) -> - begin match (String_ext.split ~on:'=' buffer |> List.map String.trim) with + begin match (String_ext.split ~on:'=' buffer |> list_map String.trim) with | ["bit_kind_size"; x] -> int_of_string x |> Bit_kind_size.of_int | _ -> get_data tail @@ -58,7 +58,7 @@ let executables = lazy ( result in lines - |> List.map (fun x -> + |> list_map (fun x -> let e = String_ext.split ~on:' ' x |> List.filter (fun x -> x <> "") in diff --git a/ocaml/Qputils.ml b/ocaml/Qputils.ml index 392a6764..270e069f 100644 --- a/ocaml/Qputils.ml +++ b/ocaml/Qputils.ml @@ -53,3 +53,6 @@ let input_lines ic = let string_of_string s = s +let list_map f l = + List.rev_map f l + |> List.rev diff --git a/ocaml/qp_create_ezfio.ml b/ocaml/qp_create_ezfio.ml index 8d09d55b..f4c7f3b6 100644 --- a/ocaml/qp_create_ezfio.ml +++ b/ocaml/qp_create_ezfio.ml @@ -38,7 +38,7 @@ let dummy_centers ~threshold ~molecule ~nuclei = | _ -> assert false in aux [] (n-1,n-1) - |> List.map (fun (i,x,j,y,r) -> + |> list_map (fun (i,x,j,y,r) -> let f = x /. (x +. y) in @@ -270,7 +270,7 @@ let run ?o b au c d m p cart xyz_file = (* Write Pseudo *) let pseudo = - List.map (fun x -> + list_map (fun x -> match pseudo_channel x.Atom.element with | Some channel -> Pseudo.read_element channel x.Atom.element | None -> Pseudo.empty x.Atom.element @@ -292,7 +292,7 @@ let run ?o b au c d m p cart xyz_file = |> Elec_beta_number.of_int; Molecule.nuclei = let charges = - List.map (fun x -> Positive_int.to_int x.Pseudo.n_elec + list_map (fun x -> Positive_int.to_int x.Pseudo.n_elec |> Float.of_int) pseudo |> Array.of_list in @@ -315,13 +315,13 @@ let run ?o b au c d m p cart xyz_file = (* Write Nuclei *) let labels = - List.map (fun x->Element.to_string x.Atom.element) nuclei + list_map (fun x->Element.to_string x.Atom.element) nuclei and charges = - List.map (fun x-> Atom.(Charge.to_float x.charge)) nuclei + list_map (fun x-> Atom.(Charge.to_float x.charge)) nuclei and coords = - (List.map (fun x-> x.Atom.coord.Point3d.x) nuclei) @ - (List.map (fun x-> x.Atom.coord.Point3d.y) nuclei) @ - (List.map (fun x-> x.Atom.coord.Point3d.z) nuclei) in + (list_map (fun x-> x.Atom.coord.Point3d.x) nuclei) @ + (list_map (fun x-> x.Atom.coord.Point3d.y) nuclei) @ + (list_map (fun x-> x.Atom.coord.Point3d.z) nuclei) in let nucl_num = (List.length labels) in Ezfio.set_nuclei_nucl_num nucl_num ; Ezfio.set_nuclei_nucl_label (Ezfio.ezfio_array_of_list @@ -365,7 +365,7 @@ let run ?o b au c d m p cart xyz_file = let kmax = Array.init (lmax+1) (fun i-> - List.map (fun x -> + list_map (fun x -> List.filter (fun (y,_) -> (Positive_int.to_int y.Pseudo.GaussianPrimitive_non_local.proj) = i) x.Pseudo.non_local @@ -478,7 +478,7 @@ let run ?o b au c d m p cart xyz_file = in let result = do_work [] 1 nuclei |> List.rev - |> List.map (fun (x,i) -> + |> list_map (fun (x,i) -> try let e = match x.Atom.element with @@ -512,30 +512,30 @@ let run ?o b au c d m p cart xyz_file = let ao_num = List.length long_basis in Ezfio.set_ao_basis_ao_num ao_num; Ezfio.set_ao_basis_ao_basis b; - let ao_prim_num = List.map (fun (_,g,_) -> List.length g.Gto.lc) long_basis - and ao_nucl = List.map (fun (_,_,n) -> Nucl_number.to_int n) long_basis + let ao_prim_num = list_map (fun (_,g,_) -> List.length g.Gto.lc) long_basis + and ao_nucl = list_map (fun (_,_,n) -> Nucl_number.to_int n) long_basis and ao_power= - let l = List.map (fun (x,_,_) -> x) long_basis in - (List.map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.x)) l)@ - (List.map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.y)) l)@ - (List.map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.z)) l) + let l = list_map (fun (x,_,_) -> x) long_basis in + (list_map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.x)) l)@ + (list_map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.y)) l)@ + (list_map (fun t -> Positive_int.to_int Symmetry.Xyz.(t.z)) l) in let ao_prim_num_max = List.fold_left (fun s x -> if x > s then x else s) 0 ao_prim_num in let gtos = - List.map (fun (_,x,_) -> x) long_basis + list_map (fun (_,x,_) -> x) long_basis in let create_expo_coef ec = let coefs = begin match ec with - | `Coefs -> List.map (fun x-> - List.map (fun (_,coef) -> + | `Coefs -> list_map (fun x-> + list_map (fun (_,coef) -> AO_coef.to_float coef) x.Gto.lc) gtos - | `Expos -> List.map (fun x-> - List.map (fun (prim,_) -> AO_expo.to_float + | `Expos -> list_map (fun x-> + list_map (fun (prim,_) -> AO_expo.to_float prim.GaussianPrimitive.expo) x.Gto.lc) gtos end in diff --git a/src/ao_one_e_ints/ao_ortho_canonical.irp.f b/src/ao_one_e_ints/ao_ortho_canonical.irp.f index 21deed41..45275a06 100644 --- a/src/ao_one_e_ints/ao_ortho_canonical.irp.f +++ b/src/ao_one_e_ints/ao_ortho_canonical.irp.f @@ -79,7 +79,7 @@ BEGIN_PROVIDER [ double precision, ao_cart_to_sphe_inv, (ao_cart_to_sphe_num,ao_ call get_pseudo_inverse(ao_cart_to_sphe_coef,size(ao_cart_to_sphe_coef,1),& ao_num,ao_cart_to_sphe_num, & - ao_cart_to_sphe_inv, size(ao_cart_to_sphe_inv,1)) + ao_cart_to_sphe_inv, size(ao_cart_to_sphe_inv,1), lin_dep_cutoff) END_PROVIDER @@ -107,16 +107,13 @@ END_PROVIDER ao_ortho_canonical_coef(i,i) = 1.d0 enddo -!call ortho_lowdin(ao_overlap,size(ao_overlap,1),ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1),ao_num) -!ao_ortho_canonical_num=ao_num -!return - + call write_double(6, lin_dep_cutoff, "Linear dependencies cut-off") if (ao_cartesian) then ao_ortho_canonical_num = ao_num call ortho_canonical(ao_overlap,size(ao_overlap,1), & ao_num,ao_ortho_canonical_coef,size(ao_ortho_canonical_coef,1), & - ao_ortho_canonical_num) + ao_ortho_canonical_num, lin_dep_cutoff) else @@ -131,7 +128,7 @@ END_PROVIDER ao_ortho_canonical_num = ao_cart_to_sphe_num call ortho_canonical(ao_cart_to_sphe_overlap, size(ao_cart_to_sphe_overlap,1), & - ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num) + ao_cart_to_sphe_num, S, size(S,1), ao_ortho_canonical_num, lin_dep_cutoff) call dgemm('N','N', ao_num, ao_ortho_canonical_num, ao_cart_to_sphe_num, 1.d0, & ao_cart_to_sphe_coef, size(ao_cart_to_sphe_coef,1), & diff --git a/src/ao_one_e_ints/ao_overlap.irp.f b/src/ao_one_e_ints/ao_overlap.irp.f index d7300936..11c95e42 100644 --- a/src/ao_one_e_ints/ao_overlap.irp.f +++ b/src/ao_one_e_ints/ao_overlap.irp.f @@ -162,7 +162,8 @@ BEGIN_PROVIDER [ double precision, S_inv,(ao_num,ao_num) ] BEGIN_DOC ! Inverse of the overlap matrix END_DOC - call get_pseudo_inverse(ao_overlap,size(ao_overlap,1),ao_num,ao_num,S_inv,size(S_inv,1)) + call get_pseudo_inverse(ao_overlap,size(ao_overlap,1),ao_num,ao_num,S_inv, & + size(S_inv,1),lin_dep_cutoff) END_PROVIDER BEGIN_PROVIDER [ complex*16, S_inv_complex,(ao_num,ao_num) ] @@ -170,8 +171,8 @@ BEGIN_PROVIDER [ complex*16, S_inv_complex,(ao_num,ao_num) ] BEGIN_DOC ! Inverse of the overlap matrix END_DOC - call get_pseudo_inverse_complex(ao_overlap_complex, & - size(ao_overlap_complex,1),ao_num,ao_num,S_inv_complex,size(S_inv_complex,1)) + call get_pseudo_inverse_complex(ao_overlap_complex, size(ao_overlap_complex,1),& + ao_num,ao_num,S_inv_complex,size(S_inv_complex,1),lin_dep_cutoff) END_PROVIDER BEGIN_PROVIDER [ double precision, S_half_inv, (AO_num,AO_num) ] diff --git a/src/mo_guess/mo_ortho_lowdin.irp.f b/src/mo_guess/mo_ortho_lowdin.irp.f index 47a1d24c..8edf7c48 100644 --- a/src/mo_guess/mo_ortho_lowdin.irp.f +++ b/src/mo_guess/mo_ortho_lowdin.irp.f @@ -13,7 +13,7 @@ BEGIN_PROVIDER [double precision, ao_ortho_lowdin_coef, (ao_num,ao_num)] do j=1, ao_num tmp_matrix(j,j) = 1.d0 enddo - call ortho_lowdin(ao_overlap,ao_num,ao_num,tmp_matrix,ao_num,ao_num) + call ortho_lowdin(ao_overlap,ao_num,ao_num,tmp_matrix,ao_num,ao_num,lin_dep_cutoff) do i=1, ao_num do j=1, ao_num ao_ortho_lowdin_coef(j,i) = tmp_matrix(i,j) diff --git a/src/mo_one_e_ints/EZFIO.cfg b/src/mo_one_e_ints/EZFIO.cfg index 0f31b16a..06c91024 100644 --- a/src/mo_one_e_ints/EZFIO.cfg +++ b/src/mo_one_e_ints/EZFIO.cfg @@ -48,3 +48,8 @@ doc: Read/Write |MO| one-electron integrals from/to disk [ Write | Read | None ] interface: ezfio,provider,ocaml default: None +[lin_dep_cutoff] +type: Threshold +doc: Remove linear dependencies when the eigenvalues of the overlap matrix are below this value +interface: ezfio,provider,ocaml +default: 1.e-6 diff --git a/src/mo_one_e_ints/orthonormalize.irp.f b/src/mo_one_e_ints/orthonormalize.irp.f index cffc1993..3a5d5488 100644 --- a/src/mo_one_e_ints/orthonormalize.irp.f +++ b/src/mo_one_e_ints/orthonormalize.irp.f @@ -3,7 +3,7 @@ subroutine orthonormalize_mos integer :: m,p,s m = size(mo_coef,1) p = size(mo_overlap,1) - call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num) + call ortho_lowdin(mo_overlap,p,mo_num,mo_coef,m,ao_num,lin_dep_cutoff) mo_label = 'Orthonormalized' SOFT_TOUCH mo_coef mo_label end diff --git a/src/scf_utils/huckel.irp.f b/src/scf_utils/huckel.irp.f index ac104a72..2d110e69 100644 --- a/src/scf_utils/huckel.irp.f +++ b/src/scf_utils/huckel.irp.f @@ -23,8 +23,6 @@ subroutine huckel_guess Fock_matrix_ao_alpha(1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num) Fock_matrix_ao_beta (1:ao_num,1:ao_num) = A(1:ao_num,1:ao_num) -! TOUCH mo_coef - TOUCH Fock_matrix_ao_alpha Fock_matrix_ao_beta mo_coef = eigenvectors_fock_matrix_mo SOFT_TOUCH mo_coef diff --git a/src/utils/extrapolation.irp.f b/src/utils/extrapolation.irp.f index feb550bb..6af4c0b7 100644 --- a/src/utils/extrapolation.irp.f +++ b/src/utils/extrapolation.irp.f @@ -23,7 +23,7 @@ subroutine extrapolate_data(N_data, data, pt2, output) x(i,2) = pt2_rev(i) enddo do ifit=2,N_data - call get_pseudo_inverse(x,size(x,1),ifit,2,x_inv,size(x_inv,1)) + call get_pseudo_inverse(x,size(x,1),ifit,2,x_inv,size(x_inv,1),1.d-10) ab = matmul(x_inv(1:2,1:ifit),y(1:ifit)) output(ifit) = ab(1) enddo diff --git a/src/utils/linear_algebra.irp.f b/src/utils/linear_algebra.irp.f index 93b367aa..39ffc873 100644 --- a/src/utils/linear_algebra.irp.f +++ b/src/utils/linear_algebra.irp.f @@ -47,14 +47,14 @@ subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n) implicit none BEGIN_DOC ! Compute A = U.D.Vt - ! + ! ! LDx : leftmost dimension of x ! ! Dimension of A is m x n ! A,U,Vt are complex*16 ! D is double precision END_DOC - + integer, intent(in) :: LDA, LDU, LDVt, m, n complex*16, intent(in) :: A(LDA,n) complex*16, intent(out) :: U(LDU,m) @@ -63,12 +63,12 @@ subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n) complex*16,allocatable :: work(:) double precision,allocatable :: rwork(:) integer :: info, lwork, i, j, k, lrwork - + complex*16,allocatable :: A_tmp(:,:) - allocate (A_tmp(LDA,n)) + allocate (A_tmp(LDA,n)) A_tmp = A lrwork = 5*min(m,n) - + ! Find optimal size for temp arrays allocate(work(1),rwork(lrwork)) lwork = -1 @@ -76,25 +76,25 @@ subroutine svd_complex(A,LDA,U,LDU,D,Vt,LDVt,m,n) D, U, LDU, Vt, LDVt, work, lwork, rwork, info) lwork = int(work(1)) deallocate(work) - + allocate(work(lwork)) call zgesvd('A','A', m, n, A_tmp, LDA, & D, U, LDU, Vt, LDVt, work, lwork, rwork, info) deallocate(work,rwork,A_tmp) - + if (info /= 0) then print *, info, ': SVD failed' stop endif - + end - -subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m) + +subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m,cutoff) implicit none BEGIN_DOC ! Compute C_new=C_old.U.s^-1/2 canonical orthogonalization. ! - ! overlap : overlap matrix + ! overlap : overlap matrix ! ! LDA : leftmost dimension of overlap array ! @@ -108,10 +108,11 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m) ! m : Coefficients matrix is MxN, ( array is (LDC,N) ) ! END_DOC - + integer, intent(in) :: lda, ldc, n integer, intent(out) :: m complex*16, intent(in) :: overlap(lda,n) + double precision, intent(in) :: cutoff complex*16, intent(inout) :: C(ldc,n) complex*16, allocatable :: U(:,:) complex*16, allocatable :: Vt(:,:) @@ -119,19 +120,19 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m) complex*16, allocatable :: S(:,:) !DIR$ ATTRIBUTES ALIGN : 64 :: U, Vt, D integer :: info, i, j - + if (n < 2) then return endif - + allocate (U(ldc,n), Vt(lda,n), D(n), S(lda,n)) - + call svd_complex(overlap,lda,U,ldc,D,Vt,lda,n,n) - + D(:) = dsqrt(D(:)) m=n do i=1,n - if ( D(i) >= 1.d-6 ) then + if ( D(i) >= cutoff ) then D(i) = 1.d0/D(i) else m = i-1 @@ -139,39 +140,39 @@ subroutine ortho_canonical_complex(overlap,LDA,N,C,LDC,m) exit endif enddo - do i=m+1,n + do i=m+1,n D(i) = 0.d0 - enddo - + enddo + do i=1,m if ( D(i) >= 1.d5 ) then print *, 'Warning: Basis set may have linear dependence problems' endif enddo - + do j=1,n do i=1,n S(i,j) = U(i,j)*D(j) enddo enddo - + do j=1,n do i=1,n U(i,j) = C(i,j) enddo enddo - + call zgemm('N','N',n,n,n,(1.d0,0.d0),U,size(U,1),S,size(S,1),(0.d0,0.d0),C,size(C,1)) - deallocate (U, Vt, D, S) - -end - - + deallocate (U, Vt, D, S) + +end + + subroutine ortho_qr_complex(A,LDA,m,n) implicit none BEGIN_DOC ! Orthogonalization using Q.R factorization - ! + ! ! A : matrix to orthogonalize ! ! LDA : leftmost dimension of A @@ -183,7 +184,7 @@ subroutine ortho_qr_complex(A,LDA,m,n) END_DOC integer, intent(in) :: m,n, LDA complex*16, intent(inout) :: A(LDA,n) - + integer :: lwork, info integer, allocatable :: jpvt(:) complex*16, allocatable :: tau(:), work(:) @@ -215,7 +216,7 @@ subroutine ortho_qr_unblocked_complex(A,LDA,m,n) END_DOC integer, intent(in) :: m,n, LDA double precision, intent(inout) :: A(LDA,n) - + integer :: info integer, allocatable :: jpvt(:) double precision, allocatable :: tau(:), work(:) @@ -228,13 +229,13 @@ subroutine ortho_qr_unblocked_complex(A,LDA,m,n) ! call dorg2r(m, n, n, A, LDA, tau, WORK, INFO) ! deallocate(WORK,jpvt,tau) end - -subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m) + +subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m,cutoff) implicit none BEGIN_DOC ! Compute C_new=C_old.S^-1/2 orthogonalization. ! - ! overlap : overlap matrix + ! overlap : overlap matrix ! ! LDA : leftmost dimension of overlap array ! @@ -248,7 +249,7 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m) ! M : Coefficients matrix is MxN, ( array is (LDC,N) ) ! END_DOC - + integer, intent(in) :: LDA, ldc, n, m complex*16, intent(in) :: overlap(lda,n) complex*16, intent(inout) :: C(ldc,n) @@ -256,8 +257,9 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m) complex*16, allocatable :: Vt(:,:) double precision, allocatable :: D(:) complex*16, allocatable :: S(:,:) + double precision, intent(in) :: cutoff integer :: info, i, j, k - + if (n < 2) then return endif @@ -267,12 +269,13 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m) call svd_complex(overlap,lda,U,ldc,D,Vt,lda,n,n) !$OMP PARALLEL DEFAULT(NONE) & - !$OMP SHARED(S,U,D,Vt,n,C,m) & + !$OMP SHARED(S,U,D,Vt,n,C,m,cutoff) & !$OMP PRIVATE(i,j,k) !$OMP DO do i=1,n - if ( D(i) < 1.d-6 ) then + if ( D(i) < cutoff) then + print *, 'Removed Linear dependencies :', 1.d0/D(i) D(i) = 0.d0 else D(i) = 1.d0/dsqrt(D(i)) @@ -294,7 +297,7 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m) !$OMP END DO NOWAIT endif enddo - + !$OMP BARRIER !$OMP DO do j=1,n @@ -303,11 +306,11 @@ subroutine ortho_lowdin_complex(overlap,LDA,N,C,LDC,m) enddo enddo !$OMP END DO - + !$OMP END PARALLEL call zgemm('N','N',m,n,n,(1.d0,0.d0),U,size(U,1),S,size(S,1),(0.d0,0.d0),C,size(C,1)) - + deallocate(U,Vt,S,D) end @@ -340,15 +343,16 @@ subroutine get_inverse_complex(A,LDA,m,C,LDC) end -subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC) +subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC,cutoff) implicit none BEGIN_DOC ! Find C = A^-1 END_DOC integer, intent(in) :: m,n, LDA, LDC complex*16, intent(in) :: A(LDA,n) + double precision, intent(in) :: cutoff complex*16, intent(out) :: C(LDC,m) - + double precision, allocatable :: D(:), rwork(:) complex*16, allocatable :: U(:,:), Vt(:,:), work(:), A_tmp(:,:) integer :: info, lwork @@ -373,15 +377,15 @@ subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC) print *, info, ':: SVD failed' stop 1 endif - + do i=1,n - if (D(i)/D(1) > 1.d-10) then + if (D(i)/D(1) > cutoff) then D(i) = 1.d0/D(i) else D(i) = 0.d0 endif enddo - + C = (0.d0,0.d0) do i=1,m do j=1,n @@ -390,9 +394,9 @@ subroutine get_pseudo_inverse_complex(A,LDA,m,n,C,LDC) enddo enddo enddo - + deallocate(U,D,Vt,work,A_tmp,rwork) - + end subroutine lapack_diagd_diag_in_place_complex(eigvalues,eigvectors,nmax,n) @@ -475,7 +479,7 @@ subroutine lapack_diagd_diag_in_place_complex(eigvalues,eigvectors,nmax,n) end subroutine lapack_diagd_diag_complex(eigvalues,eigvectors,H,nmax,n) - implicit none + implicit none BEGIN_DOC ! Diagonalize matrix H(complex) ! @@ -617,7 +621,7 @@ subroutine lapack_diagd_complex(eigvalues,eigvectors,H,nmax,n) allocate (work(lwork),iwork(liwork),rwork(lrwork)) call ZHEEVD( 'V', 'U', n, A, nmax, eigenvalues, work, lwork, & rwork, lrwork, iwork, liwork, info ) - deallocate(work,iwork,rwork) + deallocate(work,iwork,rwork) if (info < 0) then @@ -640,7 +644,7 @@ subroutine lapack_diagd_complex(eigvalues,eigvectors,H,nmax,n) end subroutine lapack_diag_complex(eigvalues,eigvectors,H,nmax,n) - implicit none + implicit none BEGIN_DOC ! Diagonalize matrix H (complex) ! @@ -695,10 +699,10 @@ subroutine lapack_diag_complex(eigvalues,eigvectors,H,nmax,n) do j=1,n print *, H(i,j) enddo - enddo + enddo stop 1 end if - + eigvectors = (0.d0,0.d0) eigvalues = 0.d0 do j = 1, n @@ -708,12 +712,12 @@ subroutine lapack_diag_complex(eigvalues,eigvectors,H,nmax,n) enddo enddo deallocate(A,eigenvalues) -end - +end + subroutine matrix_vector_product_complex(u0,u1,matrix,sze,lda) implicit none BEGIN_DOC -! performs u1 += u0 * matrix +! performs u1 += u0 * matrix END_DOC integer, intent(in) :: sze,lda complex*16, intent(in) :: u0(sze) @@ -727,7 +731,7 @@ subroutine matrix_vector_product_complex(u0,u1,matrix,sze,lda) call zhemv('U', sze, (1.d0,0.d0), matrix, lda, u0, incx, (1.d0,0.d0), u1, incy) end -subroutine ortho_canonical(overlap,LDA,N,C,LDC,m) +subroutine ortho_canonical(overlap,LDA,N,C,LDC,m,cutoff) implicit none BEGIN_DOC ! Compute C_new=C_old.U.s^-1/2 canonical orthogonalization. @@ -750,6 +754,7 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m) integer, intent(in) :: lda, ldc, n integer, intent(out) :: m double precision, intent(in) :: overlap(lda,n) + double precision, intent(in) :: cutoff double precision, intent(inout) :: C(ldc,n) double precision, allocatable :: U(:,:) double precision, allocatable :: Vt(:,:) @@ -769,7 +774,7 @@ subroutine ortho_canonical(overlap,LDA,N,C,LDC,m) D(:) = dsqrt(D(:)) m=n do i=1,n - if ( D(i) >= 1.d-6 ) then + if ( D(i) >= cutoff ) then D(i) = 1.d0/D(i) else m = i-1 @@ -840,7 +845,7 @@ subroutine ortho_qr(A,LDA,m,n) call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO) ! /!\ int(WORK(1)) becomes negative when WORK(1) > 2147483648 LWORK=max(n,int(WORK(1))) - + deallocate(WORK) allocate(WORK(LWORK)) call dorgqr(m, n, n, A, LDA, TAU, WORK, LWORK, INFO) @@ -874,7 +879,7 @@ subroutine ortho_qr_unblocked(A,LDA,m,n) deallocate(WORK,TAU) end -subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m) +subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m,cutoff) implicit none BEGIN_DOC ! Compute C_new=C_old.S^-1/2 orthogonalization. @@ -896,6 +901,7 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m) integer, intent(in) :: LDA, ldc, n, m double precision, intent(in) :: overlap(lda,n) + double precision, intent(in) :: cutoff double precision, intent(inout) :: C(ldc,n) double precision, allocatable :: U(:,:) double precision, allocatable :: Vt(:,:) @@ -912,12 +918,13 @@ subroutine ortho_lowdin(overlap,LDA,N,C,LDC,m) call svd(overlap,lda,U,ldc,D,Vt,lda,n,n) !$OMP PARALLEL DEFAULT(NONE) & - !$OMP SHARED(S,U,D,Vt,n,C,m) & + !$OMP SHARED(S,U,D,Vt,n,C,m,cutoff) & !$OMP PRIVATE(i,j,k) !$OMP DO do i=1,n - if ( D(i) < 1.d-6 ) then + if ( D(i) < cutoff ) then + print *, 'Removed Linear dependencies :', 1.d0/D(i) D(i) = 0.d0 else D(i) = 1.d0/dsqrt(D(i)) @@ -986,13 +993,14 @@ subroutine get_inverse(A,LDA,m,C,LDC) deallocate(ipiv,work) end -subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC) +subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC,cutoff) implicit none BEGIN_DOC ! Find C = A^-1 END_DOC integer, intent(in) :: m,n, LDA, LDC double precision, intent(in) :: A(LDA,n) + double precision, intent(in) :: cutoff double precision, intent(out) :: C(LDC,m) double precision, allocatable :: U(:,:), D(:), Vt(:,:), work(:), A_tmp(:,:) @@ -1020,7 +1028,7 @@ subroutine get_pseudo_inverse(A,LDA,m,n,C,LDC) endif do i=1,n - if (D(i)/D(1) > 1.d-10) then + if (D(i)/D(1) > cutoff) then D(i) = 1.d0/D(i) else D(i) = 0.d0 @@ -1053,7 +1061,7 @@ subroutine find_rotation(A,LDA,B,m,C,n) double precision, allocatable :: A_inv(:,:) allocate(A_inv(LDA,n)) - call get_pseudo_inverse(A,LDA,m,n,A_inv,LDA) + call get_pseudo_inverse(A,LDA,m,n,A_inv,LDA,1.d-10) integer :: i,j,k call dgemm('N','N',n,n,m,1.d0,A_inv,n,B,LDA,0.d0,C,n) From a90b446bebfb3410fef76fe2715819197fa2d16d Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 25 May 2020 18:11:27 +0200 Subject: [PATCH 27/37] Fixed floating-point exceptions --- bin/qp_reset | 2 +- config/gfortran_debug.cfg | 2 +- config/travis.cfg | 2 +- src/ao_one_e_ints/pseudopot.f90 | 6 +- src/hartree_fock/10.hf.bats | 13 +-- src/nuclei/nuclei.irp.f | 24 +++--- src/scf_utils/roothaan_hall_scf.irp.f | 120 ++++++++++++++------------ 7 files changed, 93 insertions(+), 76 deletions(-) diff --git a/bin/qp_reset b/bin/qp_reset index 70cc7c9f..74dd1f78 100755 --- a/bin/qp_reset +++ b/bin/qp_reset @@ -112,7 +112,7 @@ qp_edit --check ${ezfio} if [[ $mos -eq 1 ]] ; then qp set mo_two_e_ints io_mo_two_e_integrals None - qp set mo_one_e_ints io_mo_integrals_e_n None + qp set mo_one_e_ints io_mo_integrals_n_e None qp set mo_one_e_ints io_mo_integrals_kinetic None qp set mo_one_e_ints io_mo_integrals_pseudo None qp set mo_one_e_ints io_mo_one_e_integrals None diff --git a/config/gfortran_debug.cfg b/config/gfortran_debug.cfg index 0acb5fa5..342acae9 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 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized +FCFLAGS : -g -msse4.2 -fcheck=all -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -Wuninitialized -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan # OpenMP flags ################# diff --git a/config/travis.cfg b/config/travis.cfg index 93e63f7b..ca789238 100644 --- a/config/travis.cfg +++ b/config/travis.cfg @@ -53,7 +53,7 @@ FCFLAGS : -Ofast -fimplicit-none # -g : Extra debugging information # [DEBUG] -FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant +FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan # OpenMP flags diff --git a/src/ao_one_e_ints/pseudopot.f90 b/src/ao_one_e_ints/pseudopot.f90 index 563705dd..31c3c549 100644 --- a/src/ao_one_e_ints/pseudopot.f90 +++ b/src/ao_one_e_ints/pseudopot.f90 @@ -1907,13 +1907,17 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg) sum=s_q_0 if (q>300) then - stop 'pseudopot.f90 : q > 300' + stop 'pseudopot.f90 : q > 200' endif qk = dble(q) two_qkmp1 = 2.d0*(qk+mk)+1.d0 do k=0,q-1 s_q_k = two_qkmp1*qk*inverses(k)*s_q_k + if (s_q_k < 1.d-32) then + s_q_k = 0.d0 + exit + endif sum=sum+s_q_k two_qkmp1 = two_qkmp1-2.d0 qk = qk-1.d0 diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats index 0301748b..e3e000a9 100644 --- a/src/hartree_fock/10.hf.bats +++ b/src/hartree_fock/10.hf.bats @@ -5,12 +5,13 @@ source $QP_ROOT/quantum_package.rc function run() { - thresh=1.e-7 + thresh=1.e-6 test_exe scf || skip qp set_file $1 qp edit --check qp reset --mos - qp run scf + qp set scf_utils n_it_scf_max 50 + qp run scf # qp set_frozen_core energy="$(ezfio get hartree_fock energy)" eq $energy $2 $thresh @@ -39,7 +40,7 @@ function run() { } @test "SO" { # 0.539000 5.70403s - run so.ezfio -25.7175263371941 + run so.ezfio -25.7175270084056 } @test "HCO" { # 0.636700 1.55279s @@ -107,13 +108,13 @@ function run() { } @test "C2H2" { # 19.599000 37.7923s - run c2h2.ezfio -12.12144019495306 + run c2h2.ezfio -12.12144044853196 } @test "SiH3" { # 20.316100 54.0861s [[ -n $TRAVIS ]] && skip - run sih3.ezfio -5.455398769158780 + run sih3.ezfio -5.455400439077580 } @test "OH" { # 32.042200 1.36478m @@ -130,6 +131,6 @@ function run() { @test "SO2" { # 71.894900 3.22567m [[ -n $TRAVIS ]] && skip - run so2.ezfio -41.55800190733211 + run so2.ezfio -41.55800401346361 } diff --git a/src/nuclei/nuclei.irp.f b/src/nuclei/nuclei.irp.f index 523bd80f..c1b5f52f 100644 --- a/src/nuclei/nuclei.irp.f +++ b/src/nuclei/nuclei.irp.f @@ -53,18 +53,20 @@ BEGIN_PROVIDER [ double precision, nucl_coord, (nucl_num,3) ] '================','============','============','============','============' write(6,'(A)') '' - double precision :: dist_min, x, y, z - dist_min = huge(1.d0) - do i=1,nucl_num - do j=i+1,nucl_num - x = nucl_coord(i,1)-nucl_coord(j,1) - y = nucl_coord(i,2)-nucl_coord(j,2) - z = nucl_coord(i,3)-nucl_coord(j,3) - dist_min = min(x*x + y*y + z*z, dist_min) + if (nucl_num > 1) then + double precision :: dist_min, x, y, z + dist_min = huge(1.d0) + do i=1,nucl_num + do j=i+1,nucl_num + x = nucl_coord(i,1)-nucl_coord(j,1) + y = nucl_coord(i,2)-nucl_coord(j,2) + z = nucl_coord(i,3)-nucl_coord(j,3) + dist_min = min(x*x + y*y + z*z, dist_min) + enddo enddo - enddo - write(6,'(A,F12.4,A)') 'Minimal interatomic distance found: ', & - dsqrt(dist_min)*a0,' Angstrom' + write(6,'(A,F12.4,A)') 'Minimal interatomic distance found: ', & + dsqrt(dist_min)*a0,' Angstrom' + endif endif diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f index ea472cdf..8c76501e 100644 --- a/src/scf_utils/roothaan_hall_scf.irp.f +++ b/src/scf_utils/roothaan_hall_scf.irp.f @@ -196,6 +196,13 @@ END_DOC double precision,allocatable :: scratch(:,:) integer :: i,j,k,i_DIIS,j_DIIS + double precision :: rcond, ferr, berr + integer, allocatable :: iwork(:) + integer :: lwork + + if (dim_DIIS < 4) then + return + endif allocate( & B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1), & @@ -239,77 +246,80 @@ END_DOC B_matrix_DIIS(dim_DIIS+1,dim_DIIS+1) = 0.d0 C_vector_DIIS(dim_DIIS+1) = -1.d0 -! Solve the linear system C = B.X + deallocate(scratch) +! Estimate condition number of B + double precision :: anorm integer :: info integer,allocatable :: ipiv(:) - - allocate( & - ipiv(dim_DIIS+1) & - ) - double precision, allocatable :: AF(:,:) - allocate (AF(dim_DIIS+1,dim_DIIS+1)) - double precision :: rcond, ferr, berr - integer :: iwork(dim_DIIS+1), lwork + double precision, external :: dlange - call dsysvx('N','U',dim_DIIS+1,1, & - B_matrix_DIIS,size(B_matrix_DIIS,1), & - AF, size(AF,1), & - ipiv, & - C_vector_DIIS,size(C_vector_DIIS,1), & - X_vector_DIIS,size(X_vector_DIIS,1), & - rcond, & - ferr, & - berr, & - scratch,-1, & - iwork, & - info & - ) - lwork = int(scratch(1,1)) - deallocate(scratch) + lwork = max((dim_DIIS+1)**2, (dim_DIIS+1)*5) + allocate(AF(dim_DIIS+1,dim_DIIS+1)) + allocate(ipiv(2*(dim_DIIS+1)), iwork(2*(dim_DIIS+1)) ) allocate(scratch(lwork,1)) + anorm = dlange('1', dim_DIIS+1, dim_DIIS+1, B_matrix_DIIS, & + size(B_matrix_DIIS,1), scratch) + + AF(:,:) = B_matrix_DIIS(:,:) + call dgetrf(dim_DIIS+1,dim_DIIS+1,AF,size(AF,1),ipiv,info) + if (info /= 0) then + dim_DIIS = 0 + return + endif + + call dgecon( '1', dim_DIIS+1, AF, & + size(AF,1), anorm, rcond, scratch, iwork, info ) + if (info /= 0) then + dim_DIIS = 0 + return + endif + + if (rcond < 1.d-10) then + dim_DIIS = 0 + return + endif + +! Solve the linear system C = B.X + call dsysvx('N','U',dim_DIIS+1,1, & - B_matrix_DIIS,size(B_matrix_DIIS,1), & - AF, size(AF,1), & - ipiv, & - C_vector_DIIS,size(C_vector_DIIS,1), & - X_vector_DIIS,size(X_vector_DIIS,1), & - rcond, & - ferr, & - berr, & - scratch,size(scratch), & - iwork, & - info & - ) + B_matrix_DIIS,size(B_matrix_DIIS,1), & + AF, size(AF,1), & + ipiv, & + C_vector_DIIS,size(C_vector_DIIS,1), & + X_vector_DIIS,size(X_vector_DIIS,1), & + rcond, & + ferr, & + berr, & + scratch,size(scratch), & + iwork, & + info & + ) + + deallocate(scratch,AF,iwork) if(info < 0) then stop 'bug in DIIS' endif - if (rcond > 1.d-12) then - ! Compute extrapolated Fock matrix - !$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (ao_num > 200) - do j=1,ao_num - do i=1,ao_num - Fock_matrix_AO_(i,j) = 0.d0 - enddo - do k=1,dim_DIIS - if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle - do i=1,ao_num - Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + & - X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1) - enddo - enddo + !$OMP PARALLEL DO PRIVATE(i,j,k) DEFAULT(SHARED) if (ao_num > 200) + do j=1,ao_num + do i=1,ao_num + Fock_matrix_AO_(i,j) = 0.d0 + enddo + do k=1,dim_DIIS + if (dabs(X_vector_DIIS(k)) < 1.d-10) cycle + do i=1,ao_num + Fock_matrix_AO_(i,j) = Fock_matrix_AO_(i,j) + & + X_vector_DIIS(k)*Fock_matrix_DIIS(i,j,dim_DIIS-k+1) enddo - !$OMP END PARALLEL DO - - else - dim_DIIS = 0 - endif + enddo + enddo + !$OMP END PARALLEL DO end From 5803482a6045eacf2f04b9c5dda20c174dea14c3 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 25 May 2020 23:27:38 +0200 Subject: [PATCH 28/37] Fixed NaN in SCF --- src/scf_utils/roothaan_hall_scf.irp.f | 29 +++++++++++++++------------ 1 file changed, 16 insertions(+), 13 deletions(-) diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f index 8c76501e..d332a75c 100644 --- a/src/scf_utils/roothaan_hall_scf.irp.f +++ b/src/scf_utils/roothaan_hall_scf.irp.f @@ -284,19 +284,22 @@ END_DOC ! Solve the linear system C = B.X - call dsysvx('N','U',dim_DIIS+1,1, & - B_matrix_DIIS,size(B_matrix_DIIS,1), & - AF, size(AF,1), & - ipiv, & - C_vector_DIIS,size(C_vector_DIIS,1), & - X_vector_DIIS,size(X_vector_DIIS,1), & - rcond, & - ferr, & - berr, & - scratch,size(scratch), & - iwork, & - info & - ) + X_vector_DIIS = C_vector_DIIS + call dgesv ( dim_DIIS+1 , 1, B_matrix_DIIS, size(B_matrix_DIIS,1), & + ipiv , X_vector_DIIS , size(X_vector_DIIS,1), info) +! call dsysvx('N','U',dim_DIIS+1,1, & +! B_matrix_DIIS,size(B_matrix_DIIS,1), & +! AF, size(AF,1), & +! ipiv, & +! C_vector_DIIS,size(C_vector_DIIS,1), & +! X_vector_DIIS,size(X_vector_DIIS,1), & +! rcond, & +! ferr, & +! berr, & +! scratch,size(scratch), & +! iwork, & +! info & +! ) deallocate(scratch,AF,iwork) From a460863632d43a0c4aecb2f0d64ca68c835a5ab2 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 25 May 2020 23:32:23 +0200 Subject: [PATCH 29/37] DIIS stability --- src/scf_utils/roothaan_hall_scf.irp.f | 23 +++++------------------ 1 file changed, 5 insertions(+), 18 deletions(-) diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f index d332a75c..e78630c2 100644 --- a/src/scf_utils/roothaan_hall_scf.irp.f +++ b/src/scf_utils/roothaan_hall_scf.irp.f @@ -277,7 +277,7 @@ END_DOC return endif - if (rcond < 1.d-10) then + if (rcond == 0.d-10) then dim_DIIS = 0 return endif @@ -287,25 +287,12 @@ END_DOC X_vector_DIIS = C_vector_DIIS call dgesv ( dim_DIIS+1 , 1, B_matrix_DIIS, size(B_matrix_DIIS,1), & ipiv , X_vector_DIIS , size(X_vector_DIIS,1), info) -! call dsysvx('N','U',dim_DIIS+1,1, & -! B_matrix_DIIS,size(B_matrix_DIIS,1), & -! AF, size(AF,1), & -! ipiv, & -! C_vector_DIIS,size(C_vector_DIIS,1), & -! X_vector_DIIS,size(X_vector_DIIS,1), & -! rcond, & -! ferr, & -! berr, & -! scratch,size(scratch), & -! iwork, & -! info & -! ) - deallocate(scratch,AF,iwork) + deallocate(scratch,AF,iwork) - if(info < 0) then - stop 'bug in DIIS' - endif + if(info < 0) then + stop 'bug in DIIS' + endif ! Compute extrapolated Fock matrix From 465737c85a5e69d77e32366191a5c9cdcfb0afef Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Mon, 25 May 2020 23:34:51 +0200 Subject: [PATCH 30/37] DIIS stability --- src/scf_utils/roothaan_hall_scf.irp.f | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f index e78630c2..9863634a 100644 --- a/src/scf_utils/roothaan_hall_scf.irp.f +++ b/src/scf_utils/roothaan_hall_scf.irp.f @@ -277,7 +277,7 @@ END_DOC return endif - if (rcond == 0.d-10) then + if (rcond < 1.d-14) then dim_DIIS = 0 return endif From 0054a66253eca57ee7b0958f9ff6464c3509f808 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 26 May 2020 00:27:09 +0200 Subject: [PATCH 31/37] Travis compiling options without underflow --- config/travis.cfg | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/config/travis.cfg b/config/travis.cfg index ca789238..3a068a27 100644 --- a/config/travis.cfg +++ b/config/travis.cfg @@ -53,7 +53,7 @@ FCFLAGS : -Ofast -fimplicit-none # -g : Extra debugging information # [DEBUG] -FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -fbacktrace -ffpe-trap=zero,overflow,underflow -finit-real=nan +FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -fbacktrace -ffpe-trap=zero,overflow -finit-real=nan # OpenMP flags From bdc065a68f1702d500e7e816b29f21c39bd790d4 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 26 May 2020 02:52:10 +0200 Subject: [PATCH 32/37] Fixing tests --- src/hartree_fock/10.hf.bats | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats index e3e000a9..933c7814 100644 --- a/src/hartree_fock/10.hf.bats +++ b/src/hartree_fock/10.hf.bats @@ -40,7 +40,7 @@ function run() { } @test "SO" { # 0.539000 5.70403s - run so.ezfio -25.7175270084056 + run so.ezfio -25.7175135615971 } @test "HCO" { # 0.636700 1.55279s From f536aea5683201383a44a2556a8654d77ab3d8c1 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 26 May 2020 09:52:06 +0200 Subject: [PATCH 33/37] updated tests --- src/hartree_fock/10.hf.bats | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats index 933c7814..3f01e2b7 100644 --- a/src/hartree_fock/10.hf.bats +++ b/src/hartree_fock/10.hf.bats @@ -40,7 +40,7 @@ function run() { } @test "SO" { # 0.539000 5.70403s - run so.ezfio -25.7175135615971 + run so.ezfio -25.7175272905296 } @test "HCO" { # 0.636700 1.55279s From 811cdf86a6f49370da07b161a110ab0919f46ac9 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 26 May 2020 11:00:35 +0200 Subject: [PATCH 34/37] updated tests --- src/ao_one_e_ints/pseudopot.f90 | 65 +++------------------------ src/hartree_fock/10.hf.bats | 2 +- src/scf_utils/roothaan_hall_scf.irp.f | 2 +- 3 files changed, 9 insertions(+), 60 deletions(-) diff --git a/src/ao_one_e_ints/pseudopot.f90 b/src/ao_one_e_ints/pseudopot.f90 index 31c3c549..aaa456ba 100644 --- a/src/ao_one_e_ints/pseudopot.f90 +++ b/src/ao_one_e_ints/pseudopot.f90 @@ -238,9 +238,6 @@ ntotB=n_b(1)+n_b(2)+n_b(3) ntot=ntotA+ntotB nkl_max=4 -!=!=!=!=!=!=!=!=!=! -! A l l o c a t e ! -!=!=!=!=!=!=!=!=!=! allocate (array_coefs_A(0:ntot,3)) allocate (array_coefs_B(0:ntot,3)) @@ -254,16 +251,8 @@ allocate (array_I_B(-(lmax+ntot):lmax+ntot,0:lmax+ntot,0:ntot,0:ntot,0:ntot)) if(ac.eq.0.d0.and.bc.eq.0.d0)then - !=!=!=!=!=! - ! I n i t ! - !=!=!=!=!=! - accu=0.d0 - !=!=!=!=!=!=!=! - ! c a l c u l ! - !=!=!=!=!=!=!=! - do k=1,kmax do l=0,lmax ktot=ntot+n_kl(k,l) @@ -278,18 +267,10 @@ if(ac.eq.0.d0.and.bc.eq.0.d0)then enddo enddo - !=!=!=!=! - ! E n d ! - !=!=!=!=! - Vpseudo=accu*fourpi else if(ac.ne.0.d0.and.bc.ne.0.d0)then - !=!=!=!=!=! - ! I n i t ! - !=!=!=!=!=! - f=fourpi*fourpi theta_AC0=dacos( (a(3)-c(3))/ac ) @@ -330,10 +311,6 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then array_coefs_B(k3p,3) = binom_func(n_b(3),k3p)*(c(3)-b(3))**(n_b(3)-k3p) enddo - !=!=!=!=!=!=!=! - ! c a l c u l ! - !=!=!=!=!=!=!=! - accu=0.d0 do l=0,lmax do m=-l,l @@ -408,18 +385,10 @@ else if(ac.ne.0.d0.and.bc.ne.0.d0)then enddo enddo - !=!=!=!=! - ! E n d ! - !=!=!=!=! - Vpseudo=f*accu else if(ac.eq.0.d0.and.bc.ne.0.d0)then - !=!=!=!=!=! - ! I n i t ! - !=!=!=!=!=! - f=fourpi**1.5d0 theta_BC0=dacos( (b(3)-c(3))/bc ) phi_BC0=datan2((b(2)-c(2))/bc,(b(1)-c(1))/bc) @@ -448,10 +417,6 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then array_coefs_B(k3p,3) = binom_func(n_b(3),k3p)*(c(3)-b(3))**(n_b(3)-k3p) enddo - !=!=!=!=!=!=!=! - ! c a l c u l ! - !=!=!=!=!=!=!=! - accu=0.d0 do l=0,lmax do m=-l,l @@ -498,18 +463,10 @@ else if(ac.eq.0.d0.and.bc.ne.0.d0)then enddo enddo - !=!=!=!=! - ! E n d ! - !=!=!=!=! - Vpseudo=f*accu else if(ac.ne.0.d0.and.bc.eq.0.d0)then - !=!=!=!=!=! - ! I n i t ! - !=!=!=!=!=! - f=fourpi**1.5d0 theta_AC0=dacos( (a(3)-c(3))/ac ) phi_AC0=datan2((a(2)-c(2))/ac,(a(1)-c(1))/ac) @@ -538,10 +495,6 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then array_coefs_A(k3,3) = binom_func(n_a(3),k3)*(c(3)-a(3))**(n_a(3)-k3) enddo - !=!=!=!=!=!=!=! - ! c a l c u l ! - !=!=!=!=!=!=!=! - accu=0.d0 do l=0,lmax do m=-l,l @@ -587,10 +540,6 @@ else if(ac.ne.0.d0.and.bc.eq.0.d0)then enddo enddo - !=!=!=!=! - ! E n d ! - !=!=!=!=! - Vpseudo=f*accu endif @@ -1885,7 +1834,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg) pi=dacos(-1.d0) a_over_b_square = (a/b)**2 - ! Calcul first term of the sequence + ! First term of the sequence term_a =dble_fact(nlm-1) / (dble_fact(n_1)*dble_fact(m_1)) expo=0.5d0*dfloat(nlm+1) @@ -1894,7 +1843,7 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg) s_0_0=term_rap*a**(n)*b**(m) if(mod(nlm,2).eq.0)s_0_0=s_0_0*dsqrt(pi*.5d0) - ! Initialise the first recurence terme for the q loop + ! Initialize the first recurrence term for the q loop s_q_0 = s_0_0 @@ -1907,17 +1856,17 @@ double precision function int_prod_bessel(l,gam,n,m,a,b,arg) sum=s_q_0 if (q>300) then - stop 'pseudopot.f90 : q > 200' + stop 'pseudopot.f90 : q > 300' endif qk = dble(q) two_qkmp1 = 2.d0*(qk+mk)+1.d0 do k=0,q-1 s_q_k = two_qkmp1*qk*inverses(k)*s_q_k - if (s_q_k < 1.d-32) then - s_q_k = 0.d0 - exit - endif +! if (s_q_k < 1.d-32) then +! s_q_k = 0.d0 +! exit +! endif sum=sum+s_q_k two_qkmp1 = two_qkmp1-2.d0 qk = qk-1.d0 diff --git a/src/hartree_fock/10.hf.bats b/src/hartree_fock/10.hf.bats index 3f01e2b7..6f13e595 100644 --- a/src/hartree_fock/10.hf.bats +++ b/src/hartree_fock/10.hf.bats @@ -5,7 +5,7 @@ source $QP_ROOT/quantum_package.rc function run() { - thresh=1.e-6 + thresh=1.e-5 test_exe scf || skip qp set_file $1 qp edit --check diff --git a/src/scf_utils/roothaan_hall_scf.irp.f b/src/scf_utils/roothaan_hall_scf.irp.f index 9863634a..d1236ce7 100644 --- a/src/scf_utils/roothaan_hall_scf.irp.f +++ b/src/scf_utils/roothaan_hall_scf.irp.f @@ -200,7 +200,7 @@ END_DOC integer, allocatable :: iwork(:) integer :: lwork - if (dim_DIIS < 4) then + if (dim_DIIS < 1) then return endif From b6ebd8fd6d76ac8b88203cff1647164895ab0574 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 26 May 2020 21:30:38 +0200 Subject: [PATCH 35/37] Revert travis compiling options --- config/travis.cfg | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/config/travis.cfg b/config/travis.cfg index 3a068a27..2be5d9a0 100644 --- a/config/travis.cfg +++ b/config/travis.cfg @@ -53,7 +53,7 @@ FCFLAGS : -Ofast -fimplicit-none # -g : Extra debugging information # [DEBUG] -FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant -fbacktrace -ffpe-trap=zero,overflow -finit-real=nan +FCFLAGS : -Ofast -fcheck=all -g -Waliasing -Wampersand -Wconversion -Wsurprising -Wintrinsics-std -Wno-tabs -Wintrinsic-shadow -Wline-truncation -Wreal-q-constant # OpenMP flags From 4ccb17a5dd2e14ae4323bb61e9238989ee522958 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 28 May 2020 11:57:12 +0200 Subject: [PATCH 36/37] Cleaned mo_get for multiple integrals --- src/mo_two_e_ints/map_integrals.irp.f | 110 ++------------------------ src/tools/molden.irp.f | 2 +- 2 files changed, 9 insertions(+), 103 deletions(-) diff --git a/src/mo_two_e_ints/map_integrals.irp.f b/src/mo_two_e_ints/map_integrals.irp.f index 83ca98cd..661add2e 100644 --- a/src/mo_two_e_ints/map_integrals.irp.f +++ b/src/mo_two_e_ints/map_integrals.irp.f @@ -127,7 +127,6 @@ double precision function mo_two_e_integral(i,j,k,l) integer, intent(in) :: i,j,k,l double precision :: get_two_e_integral PROVIDE mo_two_e_integrals_in_map mo_integrals_cache - PROVIDE mo_two_e_integrals_in_map !DIR$ FORCEINLINE mo_two_e_integral = get_two_e_integral(i,j,k,l,mo_integrals_map) return @@ -202,47 +201,12 @@ subroutine get_mo_two_e_integrals_ij(k,l,sze,out_array,map) integer, intent(in) :: k,l, sze double precision, intent(out) :: out_array(sze,sze) type(map_type), intent(inout) :: map - integer :: i,j,kk,ll,m - integer(key_kind),allocatable :: hash(:) - integer ,allocatable :: pairs(:,:), iorder(:) + integer :: j real(integral_kind), allocatable :: tmp_val(:) - PROVIDE mo_two_e_integrals_in_map - allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), & - tmp_val(sze*sze)) - - kk=0 - out_array = 0.d0 do j=1,sze - do i=1,sze - kk += 1 - !DIR$ FORCEINLINE - call two_e_integrals_index(i,j,k,l,hash(kk)) - pairs(1,kk) = i - pairs(2,kk) = j - iorder(kk) = kk - enddo + call get_mo_two_e_integrals(j,k,l,sze,out_array(1,j),map) enddo - - logical :: integral_is_in_map - if (key_kind == 8) then - call i8radix_sort(hash,iorder,kk,-1) - else if (key_kind == 4) then - call iradix_sort(hash,iorder,kk,-1) - else if (key_kind == 2) then - call i2radix_sort(hash,iorder,kk,-1) - endif - - call map_get_many(mo_integrals_map, hash, tmp_val, kk) - - do ll=1,kk - m = iorder(ll) - i=pairs(1,m) - j=pairs(2,m) - out_array(i,j) = tmp_val(ll) - enddo - - deallocate(pairs,hash,iorder,tmp_val) end subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map) @@ -256,47 +220,13 @@ subroutine get_mo_two_e_integrals_i1j1(k,l,sze,out_array,map) integer, intent(in) :: k,l, sze double precision, intent(out) :: out_array(sze,sze) type(map_type), intent(inout) :: map - integer :: i,j,kk,ll,m - integer(key_kind),allocatable :: hash(:) - integer ,allocatable :: pairs(:,:), iorder(:) - real(integral_kind), allocatable :: tmp_val(:) - + integer :: j PROVIDE mo_two_e_integrals_in_map - allocate (hash(sze*sze), pairs(2,sze*sze),iorder(sze*sze), & - tmp_val(sze*sze)) - kk=0 - out_array = 0.d0 do j=1,sze - do i=1,sze - kk += 1 - !DIR$ FORCEINLINE - call two_e_integrals_index(i,k,j,l,hash(kk)) - pairs(1,kk) = i - pairs(2,kk) = j - iorder(kk) = kk - enddo + call get_mo_two_e_integrals(k,j,l,sze,out_array(1,j),map) enddo - logical :: integral_is_in_map - if (key_kind == 8) then - call i8radix_sort(hash,iorder,kk,-1) - else if (key_kind == 4) then - call iradix_sort(hash,iorder,kk,-1) - else if (key_kind == 2) then - call i2radix_sort(hash,iorder,kk,-1) - endif - - call map_get_many(mo_integrals_map, hash, tmp_val, kk) - - do ll=1,kk - m = iorder(ll) - i=pairs(1,m) - j=pairs(2,m) - out_array(i,j) = tmp_val(ll) - enddo - - deallocate(pairs,hash,iorder,tmp_val) end @@ -312,25 +242,13 @@ subroutine get_mo_two_e_integrals_coulomb_ii(k,l,sze,out_val,map) double precision, intent(out) :: out_val(sze) type(map_type), intent(inout) :: map integer :: i - integer(key_kind) :: hash(sze) - real(integral_kind) :: tmp_val(sze) + double precision, external :: get_two_e_integral PROVIDE mo_two_e_integrals_in_map - integer :: kk do i=1,sze - !DIR$ FORCEINLINE - call two_e_integrals_index(k,i,l,i,hash(i)) + out_val(i) = get_two_e_integral(k,i,l,i,map) enddo - if (integral_kind == 8) then - call map_get_many(map, hash, out_val, sze) - else - call map_get_many(map, hash, tmp_val, sze) - ! Conversion to double precision - do i=1,sze - out_val(i) = dble(tmp_val(i)) - enddo - endif end subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map) @@ -345,25 +263,13 @@ subroutine get_mo_two_e_integrals_exch_ii(k,l,sze,out_val,map) double precision, intent(out) :: out_val(sze) type(map_type), intent(inout) :: map integer :: i - integer(key_kind) :: hash(sze) - real(integral_kind) :: tmp_val(sze) + double precision, external :: get_two_e_integral PROVIDE mo_two_e_integrals_in_map - integer :: kk do i=1,sze - !DIR$ FORCEINLINE - call two_e_integrals_index(k,i,i,l,hash(i)) + out_val(i) = get_two_e_integral(k,i,i,l,map) enddo - if (integral_kind == 8) then - call map_get_many(map, hash, out_val, sze) - else - call map_get_many(map, hash, tmp_val, sze) - ! Conversion to double precision - do i=1,sze - out_val(i) = dble(tmp_val(i)) - enddo - endif end diff --git a/src/tools/molden.irp.f b/src/tools/molden.irp.f index f70ed0de..a7d5b978 100644 --- a/src/tools/molden.irp.f +++ b/src/tools/molden.irp.f @@ -17,7 +17,7 @@ program molden write(i_unit_output,'(A)') '[Molden Format]' - write(i_unit_output,'(A)') '[Atoms] AU' + write(i_unit_output,'(A)') '[Atoms] ANGSTROM' do i = 1, nucl_num write(i_unit_output,'(A2,2X,I4,2X,I4,3(2X,F15.10))') & trim(element_name(int(nucl_charge(i)))), & From 169e19e46a9279f499ef6cd50d1857a55777a7a3 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Thu, 28 May 2020 18:05:17 +0200 Subject: [PATCH 37/37] Add state-averaged density --- src/dft_one_e/effective_pot.irp.f | 67 +++++++++++++++++++++++++++---- 1 file changed, 60 insertions(+), 7 deletions(-) diff --git a/src/dft_one_e/effective_pot.irp.f b/src/dft_one_e/effective_pot.irp.f index 27f4841e..c7bd6b39 100644 --- a/src/dft_one_e/effective_pot.irp.f +++ b/src/dft_one_e/effective_pot.irp.f @@ -31,20 +31,73 @@ END_PROVIDER - BEGIN_PROVIDER [double precision, ao_effective_one_e_potential, (ao_num, ao_num,N_states)] -&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin, (ao_num, ao_num,N_states)] + BEGIN_PROVIDER [double precision, effective_one_e_potential_sa, (mo_num, mo_num)] +&BEGIN_PROVIDER [double precision, effective_one_e_potential_without_kin_sa, (mo_num, mo_num)] implicit none BEGIN_DOC -! ao_effective_one_e_potential(i,j) = $\rangle i_{AO}| v_{H}^{sr} |j_{AO}\rangle + \rangle i_{AO}| h_{core} |j_{AO}\rangle + \rangle i_{AO}|v_{xc} |j_{AO}\rangle$ -! +! State-averaged potential in MO basis END_DOC integer :: istate + effective_one_e_potential_sa(:,:) = 0.d0 + effective_one_e_potential_without_kin_sa(:,:) = 0.d0 do istate = 1, N_states - call mo_to_ao_no_overlap(effective_one_e_potential(1,1,istate),size(effective_one_e_potential,1),ao_effective_one_e_potential(1,1,istate),size(ao_effective_one_e_potential,1)) - - call mo_to_ao_no_overlap(effective_one_e_potential_without_kin(1,1,istate),size(effective_one_e_potential_without_kin,1),ao_effective_one_e_potential_without_kin(1,1,istate),size(ao_effective_one_e_potential_without_kin,1)) + effective_one_e_potential_sa(:,:) += effective_one_e_potential(:,:,istate) * state_average_weight(istate) + effective_one_e_potential_without_kin_sa(:,:) += effective_one_e_potential_without_kin(:,:,istate) * state_average_weight(istate) enddo END_PROVIDER + + + BEGIN_PROVIDER [double precision, ao_effective_one_e_potential, (ao_num, ao_num,N_states)] +&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin, (ao_num, ao_num,N_states)] + implicit none + integer :: i,j,istate + effective_one_e_potential = 0.d0 + BEGIN_DOC +! Effective_one_e_potential(i,j) = $\rangle i_{MO}| v_{H}^{sr} |j_{MO}\rangle + \rangle i_{MO}| h_{core} |j_{MO}\rangle + \rangle i_{MO}|v_{xc} |j_{MO}\rangle$ +! +! on the |MO| basis +! +! Taking the expectation value does not provide any energy, but +! +! effective_one_e_potential(i,j) is the potential coupling DFT and WFT parts +! +! and it is used in any RS-DFT based calculations + END_DOC + do istate = 1, N_states + do j = 1, mo_num + do i = 1, mo_num + + effective_one_e_potential(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) + mo_kinetic_integrals(i,j) & + + 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) & + + potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) ) + + effective_one_e_potential_without_kin(i,j,istate) = short_range_Hartree_operator(i,j,istate) + mo_integrals_n_e(i,j) & + + 0.5d0 * (potential_x_alpha_mo(i,j,istate) + potential_c_alpha_mo(i,j,istate) & + + potential_x_beta_mo(i,j,istate) + potential_c_beta_mo(i,j,istate) ) + enddo + enddo + enddo +END_PROVIDER + + + BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_sa, (ao_num, ao_num)] +&BEGIN_PROVIDER [double precision, ao_effective_one_e_potential_without_kin_sa, (ao_num, ao_num)] + implicit none + BEGIN_DOC +! State-averaged potential in AO basis + END_DOC + + integer :: istate + + ao_effective_one_e_potential_sa(:,:) = 0.d0 + ao_effective_one_e_potential_without_kin_sa(:,:) = 0.d0 + do istate = 1, N_states + ao_effective_one_e_potential_sa(:,:) += ao_effective_one_e_potential(:,:,istate) * state_average_weight(istate) + ao_effective_one_e_potential_without_kin_sa(:,:) += ao_effective_one_e_potential_without_kin(:,:,istate) * state_average_weight(istate) + enddo + +END_PROVIDER +