diff --git a/devel/casscf/EZFIO.cfg b/devel/casscf/EZFIO.cfg index 4e4d3d3..2a1f192 100644 --- a/devel/casscf/EZFIO.cfg +++ b/devel/casscf/EZFIO.cfg @@ -10,22 +10,66 @@ doc: Calculated |FCI| energy + |PT2| interface: ezfio size: (determinants.n_states) -[cisd_guess] -type: logical -doc: If true, the CASSCF starts with a CISD wave function -interface: ezfio,provider,ocaml -default: True - [state_following_casscf] -type: logical +type: logical doc: If |true|, the CASSCF will try to follow the guess CI vector and orbitals interface: ezfio,provider,ocaml default: False +[diag_hess_cas] +type: logical +doc: If |true|, only the DIAGONAL part of the hessian is retained for the CASSCF +interface: ezfio,provider,ocaml +default: False + +[hess_cv_cv] +type: logical +doc: If |true|, the core-virtual - core-virtual part of the hessian is computed +interface: ezfio,provider,ocaml +default: True + + [level_shift_casscf] type: Positive_float doc: Energy shift on the virtual MOs to improve SCF convergence interface: ezfio,provider,ocaml default: 0.005 + +[fast_2rdm] +type: logical +doc: If true, the two-rdm are computed with a fast algo +interface: ezfio,provider,ocaml +default: True + +[criterion_casscf] +type: character*(32) +doc: choice of the criterion for the convergence of the casscf: can be energy or gradients or e_pt2 +interface: ezfio, provider, ocaml +default: e_pt2 + +[thresh_casscf] +type: Threshold +doc: Threshold on the convergence of the CASCF energy. +interface: ezfio,provider,ocaml +default: 1.e-06 + + +[pt2_min_casscf] +type: Threshold +doc: Minimum value of the pt2_max parameter for the CIPSI in the CASSCF iterations. +interface: ezfio,provider,ocaml +default: 1.e-04 + +[n_big_act_orb] +type: integer +doc: Number of active orbitals from which the active space is considered as large, and therefore pt2_min_casscf is activated. +interface: ezfio,provider,ocaml +default: 16 + +[adaptive_pt2_max] +type: logical +doc: If |true|, the pt2_max value in the CIPSI iterations will automatically adapt, otherwise it is fixed at the value given in the EZFIO folder +interface: ezfio,provider,ocaml +default: True diff --git a/devel/casscf/NEED b/devel/casscf/NEED index d9da718..dd91c7b 100644 --- a/devel/casscf/NEED +++ b/devel/casscf/NEED @@ -2,3 +2,4 @@ cipsi selectors_full generators_cas two_body_rdm +dav_general_mat diff --git a/devel/casscf/TODO b/devel/casscf/TODO new file mode 100644 index 0000000..e698199 --- /dev/null +++ b/devel/casscf/TODO @@ -0,0 +1 @@ +it recomputes the gradients and hessian also with only one determinant, useless and confusing diff --git a/devel/casscf/casscf.irp.f b/devel/casscf/casscf.irp.f index 950cfd5..39dc94d 100644 --- a/devel/casscf/casscf.irp.f +++ b/devel/casscf/casscf.irp.f @@ -4,17 +4,19 @@ program casscf ! TODO : Put the documentation of the program here 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 +! no_vvvv_integrals = .True. +! touch no_vvvv_integrals + n_det_max_full = 500 + touch n_det_max_full + pt2_relative_error = 0.02 + touch pt2_relative_error call run_stochastic_cipsi call run end subroutine run implicit none - double precision :: energy_old, energy + double precision :: energy_old, energy, pt2_max_before, ept2_before,delta_E logical :: converged,state_following_casscf_save integer :: iteration converged = .False. @@ -25,34 +27,79 @@ subroutine run state_following_casscf_save = state_following_casscf state_following_casscf = .True. touch state_following_casscf + ept2_before = 0.d0 + if(adaptive_pt2_max)then + pt2_max = 0.005 + SOFT_TOUCH pt2_max + endif do while (.not.converged) call run_stochastic_cipsi energy_old = energy energy = eone+etwo+ecore + pt2_max_before = pt2_max call write_time(6) - call write_int(6,iteration,'CAS-SCF iteration') - call write_double(6,energy,'CAS-SCF energy') - call write_double(6,energy_improvement, 'Predicted energy improvement') + call write_int(6,iteration,'CAS-SCF iteration = ') + call write_double(6,energy,'CAS-SCF energy = ') + if(n_states == 1)then + double precision :: E_PT2, PT2 + call ezfio_get_casscf_energy_pt2(E_PT2) + call ezfio_get_casscf_energy(PT2) + PT2 -= E_PT2 + call write_double(6,E_PT2,'E + PT2 energy = ') + call write_double(6,PT2,' PT2 = ') + call write_double(6,pt2_max,' PT2_MAX = ') + endif - converged = dabs(energy_improvement) < thresh_scf - pt2_max = dabs(energy_improvement / pt2_relative_error) + print*,'' + call write_double(6,norm_grad_vec2,'Norm of gradients = ') + call write_double(6,norm_grad_vec2_tab(1), ' Core-active gradients = ') + call write_double(6,norm_grad_vec2_tab(2), ' Core-virtual gradients = ') + call write_double(6,norm_grad_vec2_tab(3), ' Active-virtual gradients = ') + print*,'' + call write_double(6,energy_improvement, 'Predicted energy improvement = ') + + if(criterion_casscf == "energy")then + converged = dabs(energy_improvement) < thresh_scf + else if (criterion_casscf == "gradients")then + converged = norm_grad_vec2 < thresh_scf + else if (criterion_casscf == "e_pt2")then + delta_E = dabs(E_PT2 - ept2_before) + converged = dabs(delta_E) < thresh_casscf + endif + ept2_before = E_PT2 + if(adaptive_pt2_max)then + pt2_max = dabs(energy_improvement / (pt2_relative_error)) + pt2_max = min(pt2_max, pt2_max_before) + if(n_act_orb.ge.n_big_act_orb)then + pt2_max = max(pt2_max,pt2_min_casscf) + endif + endif + print*,'' + call write_double(6,pt2_max, 'PT2_MAX for next iteration = ') mo_coef = NewOrbs - mo_occ = occnum + mo_occ = occnum call save_mos - iteration += 1 - N_det = max(N_det/2 ,N_states) - psi_det = psi_det_sorted - psi_coef = psi_coef_sorted - read_wf = .True. - call clear_mo_map - SOFT_TOUCH mo_coef N_det pt2_max psi_det psi_coef - if(iteration .gt. 3)then - state_following_casscf = state_following_casscf_save - touch state_following_casscf + if(.not.converged)then + iteration += 1 + N_det = max(N_det/8 ,N_states) + psi_det = psi_det_sorted + psi_coef = psi_coef_sorted + read_wf = .True. + call clear_mo_map + SOFT_TOUCH mo_coef N_det psi_det psi_coef + if(adaptive_pt2_max)then + SOFT_TOUCH pt2_max + endif + if(iteration .gt. 3)then + state_following_casscf = state_following_casscf_save + soft_touch state_following_casscf + endif endif enddo end + + diff --git a/devel/casscf/dav_sx_mat.irp.f b/devel/casscf/dav_sx_mat.irp.f new file mode 100644 index 0000000..1e24f0e --- /dev/null +++ b/devel/casscf/dav_sx_mat.irp.f @@ -0,0 +1,45 @@ + + +subroutine davidson_diag_sx_mat(N_st, u_in, energies) + implicit none + integer, intent(in) :: N_st + double precision, intent(out) :: u_in(nMonoEx+1,n_states_diag), energies(N_st) + integer :: i,j,N_st_tmp, dim_in, sze, N_st_diag_in + integer, allocatable :: list_guess(:) + double precision, allocatable :: H_jj(:) + logical :: converged + N_st_diag_in = n_states_diag + provide SXmatrix + sze = nMonoEx+1 + dim_in = sze + allocate(H_jj(sze), list_guess(sze)) + H_jj(1) = 0.d0 + N_st_tmp = 1 + list_guess(1) = 1 + do j = 2, nMonoEx+1 + H_jj(j) = SXmatrix(j,j) + if(H_jj(j).lt.0.d0)then + list_guess(N_st_tmp) = j + N_st_tmp += 1 + endif + enddo + if(N_st_tmp .ne. N_st)then + print*,'Pb in davidson_diag_sx_mat' + print*,'N_st_tmp .ne. N_st' + print*,N_st_tmp, N_st + stop + endif + print*,'Number of possibly interesting states = ',N_st + print*,'Corresponding diagonal elements of the SX matrix ' + u_in = 0.d0 + do i = 1, min(N_st, N_st_diag_in) +! do i = 1, N_st + j = list_guess(i) + print*,'i,j',i,j + print*,'SX(i,i) = ',H_jj(j) + u_in(j,i) = 1.d0 + enddo + call davidson_general(u_in,H_jj,energies,dim_in,sze,N_st,N_st_diag_in,converged,SXmatrix) + print*,'energies = ',energies + +end diff --git a/devel/casscf/densities.irp.f b/devel/casscf/densities.irp.f index d181d73..eb8e682 100644 --- a/devel/casscf/densities.irp.f +++ b/devel/casscf/densities.irp.f @@ -47,17 +47,21 @@ BEGIN_PROVIDER [real*8, P0tuvx, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ] endif P0tuvx= 0.d0 - do istate=1,N_states - do x = 1, n_act_orb - do v = 1, n_act_orb - do u = 1, n_act_orb - do t = 1, n_act_orb - ! 1 1 2 2 1 2 1 2 - P0tuvx(t,u,v,x) = state_av_act_2_rdm_spin_trace_mo(t,v,u,x) - enddo - enddo + if(fast_2rdm)then + do istate=1,N_states + do x = 1, n_act_orb + do v = 1, n_act_orb + do u = 1, n_act_orb + do t = 1, n_act_orb + ! 1 1 2 2 1 2 1 2 + P0tuvx(t,u,v,x) = state_av_act_2_rdm_spin_trace_mo(t,v,u,x) + enddo + enddo + enddo enddo enddo - enddo + else + P0tuvx = P0tuvx_peter + endif END_PROVIDER diff --git a/devel/casscf/densities_peter.irp.f b/devel/casscf/densities_peter.irp.f new file mode 100644 index 0000000..ee7414d --- /dev/null +++ b/devel/casscf/densities_peter.irp.f @@ -0,0 +1,150 @@ +use bitmasks + +BEGIN_PROVIDER [real*8, P0tuvx_peter, (n_act_orb,n_act_orb,n_act_orb,n_act_orb) ] + BEGIN_DOC + ! the second-order density matrix in the basis of the starting MOs + ! matrices are state averaged + ! + ! we use the spin-free generators of mono-excitations + ! E_pq destroys q and creates p + ! D_pq = <0|E_pq|0> = D_qp + ! P_pqrs = 1/2 <0|E_pq E_rs - delta_qr E_ps|0> + ! + END_DOC + implicit none + integer :: t,u,v,x,mu,nu,istate,ispin,jspin,ihole,ipart,jhole,jpart + integer :: ierr + real*8 :: phase1,phase11,phase12,phase2,phase21,phase22 + integer :: nu1,nu2,nu11,nu12,nu21,nu22 + integer :: ierr1,ierr2,ierr11,ierr12,ierr21,ierr22 + real*8 :: cI_mu(N_states),term + integer(bit_kind), dimension(N_int,2) :: det_mu, det_mu_ex + integer(bit_kind), dimension(N_int,2) :: det_mu_ex1, det_mu_ex11, det_mu_ex12 + integer(bit_kind), dimension(N_int,2) :: det_mu_ex2, det_mu_ex21, det_mu_ex22 + + if (bavard) then + write(6,*) ' providing density matrix P0' + endif + + P0tuvx_peter = 0.d0 + + ! first loop: we apply E_tu, once for D_tu, once for -P_tvvu + do mu=1,n_det + call det_extract(det_mu,mu,N_int) + do istate=1,n_states + cI_mu(istate)=psi_coef(mu,istate) + end do + do t=1,n_act_orb + ipart=list_act(t) + do u=1,n_act_orb + ihole=list_act(u) + ! apply E_tu + call det_copy(det_mu,det_mu_ex1,N_int) + call det_copy(det_mu,det_mu_ex2,N_int) + call do_spinfree_mono_excitation(det_mu,det_mu_ex1 & + ,det_mu_ex2,nu1,nu2,ihole,ipart,phase1,phase2,ierr1,ierr2) + ! det_mu_ex1 is in the list + if (nu1.ne.-1) then + do istate=1,n_states + term=cI_mu(istate)*psi_coef(nu1,istate)*phase1 + ! and we fill P0_tvvu + do v=1,n_act_orb + P0tuvx_peter(t,v,v,u)-=term + end do + end do + end if + ! det_mu_ex2 is in the list + if (nu2.ne.-1) then + do istate=1,n_states + term=cI_mu(istate)*psi_coef(nu2,istate)*phase2 + do v=1,n_act_orb + P0tuvx_peter(t,v,v,u)-=term + end do + end do + end if + end do + end do + end do + ! now we do the double excitation E_tu E_vx |0> + do mu=1,n_det + call det_extract(det_mu,mu,N_int) + do istate=1,n_states + cI_mu(istate)=psi_coef(mu,istate) + end do + do v=1,n_act_orb + ipart=list_act(v) + do x=1,n_act_orb + ihole=list_act(x) + ! apply E_vx + call det_copy(det_mu,det_mu_ex1,N_int) + call det_copy(det_mu,det_mu_ex2,N_int) + call do_spinfree_mono_excitation(det_mu,det_mu_ex1 & + ,det_mu_ex2,nu1,nu2,ihole,ipart,phase1,phase2,ierr1,ierr2) + ! we apply E_tu to the first resultant determinant, thus E_tu E_vx |0> + if (ierr1.eq.1) then + do t=1,n_act_orb + jpart=list_act(t) + do u=1,n_act_orb + jhole=list_act(u) + call det_copy(det_mu_ex1,det_mu_ex11,N_int) + call det_copy(det_mu_ex1,det_mu_ex12,N_int) + call do_spinfree_mono_excitation(det_mu_ex1,det_mu_ex11& + ,det_mu_ex12,nu11,nu12,jhole,jpart,phase11,phase12,ierr11,ierr12) + if (nu11.ne.-1) then + do istate=1,n_states + P0tuvx_peter(t,u,v,x)+=cI_mu(istate)*psi_coef(nu11,istate)& + *phase11*phase1 + end do + end if + if (nu12.ne.-1) then + do istate=1,n_states + P0tuvx_peter(t,u,v,x)+=cI_mu(istate)*psi_coef(nu12,istate)& + *phase12*phase1 + end do + end if + end do + end do + end if + + ! we apply E_tu to the second resultant determinant + if (ierr2.eq.1) then + do t=1,n_act_orb + jpart=list_act(t) + do u=1,n_act_orb + jhole=list_act(u) + call det_copy(det_mu_ex2,det_mu_ex21,N_int) + call det_copy(det_mu_ex2,det_mu_ex22,N_int) + call do_spinfree_mono_excitation(det_mu_ex2,det_mu_ex21& + ,det_mu_ex22,nu21,nu22,jhole,jpart,phase21,phase22,ierr21,ierr22) + if (nu21.ne.-1) then + do istate=1,n_states + P0tuvx_peter(t,u,v,x)+=cI_mu(istate)*psi_coef(nu21,istate)& + *phase21*phase2 + end do + end if + if (nu22.ne.-1) then + do istate=1,n_states + P0tuvx_peter(t,u,v,x)+=cI_mu(istate)*psi_coef(nu22,istate)& + *phase22*phase2 + end do + end if + end do + end do + end if + + end do + end do + end do + + ! we average by just dividing by the number of states + do x=1,n_act_orb + do v=1,n_act_orb + do u=1,n_act_orb + do t=1,n_act_orb + P0tuvx_peter(t,u,v,x)*=0.5D0/dble(N_states) + end do + end do + end do + end do + +END_PROVIDER diff --git a/devel/casscf/gradient.irp.f b/devel/casscf/gradient.irp.f index e717e82..4c0caaf 100644 --- a/devel/casscf/gradient.irp.f +++ b/devel/casscf/gradient.irp.f @@ -8,15 +8,31 @@ BEGIN_PROVIDER [ integer, nMonoEx ] nMonoEx=n_core_inact_orb*n_act_orb+n_core_inact_orb*n_virt_orb+n_act_orb*n_virt_orb END_PROVIDER + BEGIN_PROVIDER [integer, n_c_a_prov] +&BEGIN_PROVIDER [integer, n_c_v_prov] +&BEGIN_PROVIDER [integer, n_a_v_prov] + implicit none + n_c_a_prov = n_core_inact_orb * n_act_orb + n_c_v_prov = n_core_inact_orb * n_virt_orb + n_a_v_prov = n_act_orb * n_virt_orb + END_PROVIDER + BEGIN_PROVIDER [integer, excit, (2,nMonoEx)] &BEGIN_PROVIDER [character*3, excit_class, (nMonoEx)] +&BEGIN_PROVIDER [integer, list_idx_c_a, (3,n_c_a_prov) ] +&BEGIN_PROVIDER [integer, list_idx_c_v, (3,n_c_v_prov) ] +&BEGIN_PROVIDER [integer, list_idx_a_v, (3,n_a_v_prov) ] +&BEGIN_PROVIDER [integer, mat_idx_c_a, (n_core_inact_orb,n_act_orb) +&BEGIN_PROVIDER [integer, mat_idx_c_v, (n_core_inact_orb,n_virt_orb) +&BEGIN_PROVIDER [integer, mat_idx_a_v, (n_act_orb,n_virt_orb) BEGIN_DOC ! a list of the orbitals involved in the excitation END_DOC implicit none - integer :: i,t,a,ii,tt,aa,indx + integer :: i,t,a,ii,tt,aa,indx,indx_tmp indx=0 + indx_tmp = 0 do ii=1,n_core_inact_orb i=list_core_inact(ii) do tt=1,n_act_orb @@ -25,9 +41,15 @@ END_PROVIDER excit(1,indx)=i excit(2,indx)=t excit_class(indx)='c-a' + indx_tmp += 1 + list_idx_c_a(1,indx_tmp) = indx + list_idx_c_a(2,indx_tmp) = ii + list_idx_c_a(3,indx_tmp) = tt + mat_idx_c_a(ii,tt) = indx end do end do + indx_tmp = 0 do ii=1,n_core_inact_orb i=list_core_inact(ii) do aa=1,n_virt_orb @@ -36,9 +58,15 @@ END_PROVIDER excit(1,indx)=i excit(2,indx)=a excit_class(indx)='c-v' + indx_tmp += 1 + list_idx_c_v(1,indx_tmp) = indx + list_idx_c_v(2,indx_tmp) = ii + list_idx_c_v(3,indx_tmp) = aa + mat_idx_c_v(ii,aa) = indx end do end do + indx_tmp = 0 do tt=1,n_act_orb t=list_act(tt) do aa=1,n_virt_orb @@ -47,6 +75,11 @@ END_PROVIDER excit(1,indx)=t excit(2,indx)=a excit_class(indx)='a-v' + indx_tmp += 1 + list_idx_a_v(1,indx_tmp) = indx + list_idx_a_v(2,indx_tmp) = tt + list_idx_a_v(3,indx_tmp) = aa + mat_idx_a_v(tt,aa) = indx end do end do @@ -60,7 +93,9 @@ END_PROVIDER END_PROVIDER -BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)] + BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)] +&BEGIN_PROVIDER [real*8, norm_grad_vec2] +&BEGIN_PROVIDER [real*8, norm_grad_vec2_tab, (3)] BEGIN_DOC ! calculate the orbital gradient from density ! matrices and integrals; Siegbahn et al, Phys Scr 1980 @@ -69,13 +104,14 @@ BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)] implicit none integer :: i,t,a,indx real*8 :: gradvec_it,gradvec_ia,gradvec_ta - real*8 :: norm_grad indx=0 + norm_grad_vec2_tab = 0.d0 do i=1,n_core_inact_orb do t=1,n_act_orb indx+=1 gradvec2(indx)=gradvec_it(i,t) + norm_grad_vec2_tab(1) += gradvec2(indx)*gradvec2(indx) end do end do @@ -83,6 +119,7 @@ BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)] do a=1,n_virt_orb indx+=1 gradvec2(indx)=gradvec_ia(i,a) + norm_grad_vec2_tab(2) += gradvec2(indx)*gradvec2(indx) end do end do @@ -90,17 +127,23 @@ BEGIN_PROVIDER [real*8, gradvec2, (nMonoEx)] do a=1,n_virt_orb indx+=1 gradvec2(indx)=gradvec_ta(t,a) + norm_grad_vec2_tab(3) += gradvec2(indx)*gradvec2(indx) end do end do - norm_grad=0.d0 + norm_grad_vec2=0.d0 do indx=1,nMonoEx - norm_grad+=gradvec2(indx)*gradvec2(indx) + norm_grad_vec2+=gradvec2(indx)*gradvec2(indx) end do - norm_grad=sqrt(norm_grad) - write(6,*) - write(6,*) ' Norm of the orbital gradient (via D, P and integrals): ', norm_grad - write(6,*) + do i = 1, 3 + norm_grad_vec2_tab(i) = dsqrt(norm_grad_vec2_tab(i)) + enddo + norm_grad_vec2=sqrt(norm_grad_vec2) + if(bavard)then + write(6,*) + write(6,*) ' Norm of the orbital gradient (via D, P and integrals): ', norm_grad_vec2 + write(6,*) + endif END_PROVIDER diff --git a/devel/casscf/hessian.irp.f b/devel/casscf/hessian.irp.f index 52be1b7..458c6aa 100644 --- a/devel/casscf/hessian.irp.f +++ b/devel/casscf/hessian.irp.f @@ -1,303 +1,5 @@ use bitmasks -BEGIN_PROVIDER [real*8, hessmat, (nMonoEx,nMonoEx)] - BEGIN_DOC - ! calculate the orbital hessian 2 - ! + + by hand, - ! determinant per determinant, as for the gradient - ! - ! we assume that we have natural active orbitals - END_DOC - implicit none - integer :: indx,ihole,ipart - integer :: jndx,jhole,jpart - character*3 :: iexc,jexc - real*8 :: res - - if (bavard) then - write(6,*) ' providing Hessian matrix hessmat ' - write(6,*) ' nMonoEx = ',nMonoEx - endif - - do indx=1,nMonoEx - do jndx=1,nMonoEx - hessmat(indx,jndx)=0.D0 - end do - end do - - do indx=1,nMonoEx - ihole=excit(1,indx) - ipart=excit(2,indx) - iexc=excit_class(indx) - do jndx=indx,nMonoEx - jhole=excit(1,jndx) - jpart=excit(2,jndx) - jexc=excit_class(jndx) - call calc_hess_elem(ihole,ipart,jhole,jpart,res) - hessmat(indx,jndx)=res - hessmat(jndx,indx)=res - end do - end do - -END_PROVIDER - -subroutine calc_hess_elem(ihole,ipart,jhole,jpart,res) - BEGIN_DOC - ! eq 19 of Siegbahn et al, Physica Scripta 1980 - ! we calculate 2 - ! + + - ! average over all states is performed. - ! no transition between states. - END_DOC - implicit none - integer :: ihole,ipart,ispin,mu,istate - integer :: jhole,jpart,jspin - integer :: mu_pq, mu_pqrs, mu_rs, mu_rspq, nu_rs,nu - real*8 :: res - integer(bit_kind), allocatable :: det_mu(:,:) - integer(bit_kind), allocatable :: det_nu(:,:) - integer(bit_kind), allocatable :: det_mu_pq(:,:) - integer(bit_kind), allocatable :: det_mu_rs(:,:) - integer(bit_kind), allocatable :: det_nu_rs(:,:) - integer(bit_kind), allocatable :: det_mu_pqrs(:,:) - integer(bit_kind), allocatable :: det_mu_rspq(:,:) - real*8 :: i_H_psi_array(N_states),phase,phase2,phase3 - real*8 :: i_H_j_element - allocate(det_mu(N_int,2)) - allocate(det_nu(N_int,2)) - allocate(det_mu_pq(N_int,2)) - allocate(det_mu_rs(N_int,2)) - allocate(det_nu_rs(N_int,2)) - allocate(det_mu_pqrs(N_int,2)) - allocate(det_mu_rspq(N_int,2)) - integer :: mu_pq_possible - integer :: mu_rs_possible - integer :: nu_rs_possible - integer :: mu_pqrs_possible - integer :: mu_rspq_possible - - res=0.D0 - - ! the terms <0|E E H |0> - do mu=1,n_det - ! get the string of the determinant - call det_extract(det_mu,mu,N_int) - do ispin=1,2 - ! do the monoexcitation pq on it - call det_copy(det_mu,det_mu_pq,N_int) - call do_signed_mono_excitation(det_mu,det_mu_pq,mu_pq & - ,ihole,ipart,ispin,phase,mu_pq_possible) - if (mu_pq_possible.eq.1) then - ! possible, but not necessarily in the list - ! do the second excitation - do jspin=1,2 - call det_copy(det_mu_pq,det_mu_pqrs,N_int) - call do_signed_mono_excitation(det_mu_pq,det_mu_pqrs,mu_pqrs& - ,jhole,jpart,jspin,phase2,mu_pqrs_possible) - ! excitation possible - if (mu_pqrs_possible.eq.1) then - call i_H_psi(det_mu_pqrs,psi_det,psi_coef,N_int & - ,N_det,N_det,N_states,i_H_psi_array) - do istate=1,N_states - res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase*phase2 - end do - end if - ! try the de-excitation with opposite sign - call det_copy(det_mu_pq,det_mu_pqrs,N_int) - call do_signed_mono_excitation(det_mu_pq,det_mu_pqrs,mu_pqrs& - ,jpart,jhole,jspin,phase2,mu_pqrs_possible) - phase2=-phase2 - ! excitation possible - if (mu_pqrs_possible.eq.1) then - call i_H_psi(det_mu_pqrs,psi_det,psi_coef,N_int & - ,N_det,N_det,N_states,i_H_psi_array) - do istate=1,N_states - res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase*phase2 - end do - end if - end do - end if - ! exchange the notion of pq and rs - ! do the monoexcitation rs on the initial determinant - call det_copy(det_mu,det_mu_rs,N_int) - call do_signed_mono_excitation(det_mu,det_mu_rs,mu_rs & - ,jhole,jpart,ispin,phase2,mu_rs_possible) - if (mu_rs_possible.eq.1) then - ! do the second excitation - do jspin=1,2 - call det_copy(det_mu_rs,det_mu_rspq,N_int) - call do_signed_mono_excitation(det_mu_rs,det_mu_rspq,mu_rspq& - ,ihole,ipart,jspin,phase3,mu_rspq_possible) - ! excitation possible (of course, the result is outside the CAS) - if (mu_rspq_possible.eq.1) then - call i_H_psi(det_mu_rspq,psi_det,psi_coef,N_int & - ,N_det,N_det,N_states,i_H_psi_array) - do istate=1,N_states - res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase2*phase3 - end do - end if - ! we may try the de-excitation, with opposite sign - call det_copy(det_mu_rs,det_mu_rspq,N_int) - call do_signed_mono_excitation(det_mu_rs,det_mu_rspq,mu_rspq& - ,ipart,ihole,jspin,phase3,mu_rspq_possible) - phase3=-phase3 - ! excitation possible (of course, the result is outside the CAS) - if (mu_rspq_possible.eq.1) then - call i_H_psi(det_mu_rspq,psi_det,psi_coef,N_int & - ,N_det,N_det,N_states,i_H_psi_array) - do istate=1,N_states - res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase2*phase3 - end do - end if - end do - end if - ! - ! the operator E H E, we have to do a double loop over the determinants - ! we still have the determinant mu_pq and the phase in memory - if (mu_pq_possible.eq.1) then - do nu=1,N_det - call det_extract(det_nu,nu,N_int) - do jspin=1,2 - call det_copy(det_nu,det_nu_rs,N_int) - call do_signed_mono_excitation(det_nu,det_nu_rs,nu_rs & - ,jhole,jpart,jspin,phase2,nu_rs_possible) - ! excitation possible ? - if (nu_rs_possible.eq.1) then - call i_H_j(det_mu_pq,det_nu_rs,N_int,i_H_j_element) - do istate=1,N_states - res+=2.D0*i_H_j_element*psi_coef(mu,istate) & - *psi_coef(nu,istate)*phase*phase2 - end do - end if - end do - end do - end if - end do - end do - - ! state-averaged Hessian - res*=1.D0/dble(N_states) - -end subroutine calc_hess_elem - -BEGIN_PROVIDER [real*8, hessmat2, (nMonoEx,nMonoEx)] - BEGIN_DOC - ! explicit hessian matrix from density matrices and integrals - ! of course, this will be used for a direct Davidson procedure later - ! we will not store the matrix in real life - ! formulas are broken down as functions for the 6 classes of matrix elements - ! - END_DOC - implicit none - integer :: i,j,t,u,a,b,indx,jndx,bstart,ustart,indx_shift - - real*8 :: hessmat_itju - real*8 :: hessmat_itja - real*8 :: hessmat_itua - real*8 :: hessmat_iajb - real*8 :: hessmat_iatb - real*8 :: hessmat_taub - - if (bavard) then - write(6,*) ' providing Hessian matrix hessmat2 ' - write(6,*) ' nMonoEx = ',nMonoEx - endif - - !$OMP PARALLEL DEFAULT(NONE) & - !$OMP SHARED(hessmat2,n_core_inact_orb,n_act_orb,n_virt_orb,nMonoEx) & - !$OMP PRIVATE(i,indx,jndx,j,ustart,t,u,a,bstart,indx_shift) - - !$OMP DO - do i=1,n_core_inact_orb - do t=1,n_act_orb - indx = t + (i-1)*n_act_orb - jndx=indx - do j=i,n_core_inact_orb - if (i.eq.j) then - ustart=t - else - ustart=1 - end if - do u=ustart,n_act_orb - hessmat2(jndx,indx)=hessmat_itju(i,t,j,u) - jndx+=1 - end do - end do - do j=1,n_core_inact_orb - do a=1,n_virt_orb - hessmat2(jndx,indx)=hessmat_itja(i,t,j,a) - jndx+=1 - end do - end do - do u=1,n_act_orb - do a=1,n_virt_orb - hessmat2(jndx,indx)=hessmat_itua(i,t,u,a) - jndx+=1 - end do - end do - end do - end do - !$OMP END DO NOWAIT - - indx_shift = n_core_inact_orb*n_act_orb - !$OMP DO - do a=1,n_virt_orb - do i=1,n_core_inact_orb - indx = a + (i-1)*n_virt_orb + indx_shift - jndx=indx - do j=i,n_core_inact_orb - if (i.eq.j) then - bstart=a - else - bstart=1 - end if - do b=bstart,n_virt_orb - hessmat2(jndx,indx)=hessmat_iajb(i,a,j,b) - jndx+=1 - end do - end do - do t=1,n_act_orb - do b=1,n_virt_orb - hessmat2(jndx,indx)=hessmat_iatb(i,a,t,b) - jndx+=1 - end do - end do - end do - end do - !$OMP END DO NOWAIT - - indx_shift += n_core_inact_orb*n_virt_orb - !$OMP DO - do a=1,n_virt_orb - do t=1,n_act_orb - indx = a + (t-1)*n_virt_orb + indx_shift - jndx=indx - do u=t,n_act_orb - if (t.eq.u) then - bstart=a - else - bstart=1 - end if - do b=bstart,n_virt_orb - hessmat2(jndx,indx)=hessmat_taub(t,a,u,b) - jndx+=1 - end do - end do - end do - end do - !$OMP END DO - - !$OMP END PARALLEL - - do jndx=1,nMonoEx - do indx=1,jndx-1 - hessmat2(indx,jndx) = hessmat2(jndx,indx) - enddo - enddo - - -END_PROVIDER - real*8 function hessmat_itju(i,t,j,u) BEGIN_DOC ! the orbital hessian for core/inactive -> active, core/inactive -> active @@ -654,3 +356,184 @@ BEGIN_PROVIDER [real*8, hessdiag, (nMonoEx)] !$OMP END PARALLEL END_PROVIDER + + +BEGIN_PROVIDER [double precision, hessmat, (nMonoEx,nMonoEx)] + implicit none + integer :: i,j,t,u,a,b + integer :: indx,indx_tmp, jndx, jndx_tmp + integer :: ustart,bstart + real*8 :: hessmat_itju + real*8 :: hessmat_itja + real*8 :: hessmat_itua + real*8 :: hessmat_iajb + real*8 :: hessmat_iatb + real*8 :: hessmat_taub + ! c-a c-v a-v + ! c-a | X X X + ! c-v | X X + ! a-v | X + + provide mo_two_e_integrals_in_map + + hessmat = 0.d0 + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(hessmat,n_c_a_prov,list_idx_c_a,n_core_inact_orb,n_act_orb,mat_idx_c_a) & + !$OMP PRIVATE(indx_tmp,indx,i,t,j,u,ustart,jndx) + + !$OMP DO +!!!! < Core-active| H |Core-active > + ! Core-active excitations + do indx_tmp = 1, n_c_a_prov + indx = list_idx_c_a(1,indx_tmp) + i = list_idx_c_a(2,indx_tmp) + t = list_idx_c_a(3,indx_tmp) + ! Core-active excitations + do j = 1, n_core_inact_orb + if (i.eq.j) then + ustart=t + else + ustart=1 + end if + do u=ustart,n_act_orb + jndx = mat_idx_c_a(j,u) + hessmat(jndx,indx) = hessmat_itju(i,t,j,u) + hessmat(indx,jndx) = hessmat(jndx,indx) + enddo + enddo + enddo + !$OMP END DO NOWAIT + !$OMP END PARALLEL + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(hessmat,n_c_a_prov,n_c_v_prov,list_idx_c_a,list_idx_c_v) & + !$OMP PRIVATE(indx_tmp,jndx_tmp,indx,i,t,j,a,jndx) + + !$OMP DO +!!!! < Core-active| H |Core-VIRTUAL > + ! Core-active excitations + do indx_tmp = 1, n_c_a_prov + indx = list_idx_c_a(1,indx_tmp) + i = list_idx_c_a(2,indx_tmp) + t = list_idx_c_a(3,indx_tmp) + ! Core-VIRTUAL excitations + do jndx_tmp = 1, n_c_v_prov + jndx = list_idx_c_v(1,jndx_tmp) + j = list_idx_c_v(2,jndx_tmp) + a = list_idx_c_v(3,jndx_tmp) + hessmat(jndx,indx) = hessmat_itja(i,t,j,a) + hessmat(indx,jndx) = hessmat(jndx,indx) + enddo + enddo + !$OMP END DO NOWAIT + !$OMP END PARALLEL + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(hessmat,n_c_a_prov,n_a_v_prov,list_idx_c_a,list_idx_a_v) & + !$OMP PRIVATE(indx_tmp,jndx_tmp,indx,i,t,u,a,jndx) + + !$OMP DO +!!!! < Core-active| H |ACTIVE-VIRTUAL > + ! Core-active excitations + do indx_tmp = 1, n_c_a_prov + indx = list_idx_c_a(1,indx_tmp) + i = list_idx_c_a(2,indx_tmp) + t = list_idx_c_a(3,indx_tmp) + ! ACTIVE-VIRTUAL excitations + do jndx_tmp = 1, n_a_v_prov + jndx = list_idx_a_v(1,jndx_tmp) + u = list_idx_a_v(2,jndx_tmp) + a = list_idx_a_v(3,jndx_tmp) + hessmat(jndx,indx) = hessmat_itua(i,t,u,a) + hessmat(indx,jndx) = hessmat(jndx,indx) + enddo + enddo + + !$OMP END DO NOWAIT + !$OMP END PARALLEL + + + if(hess_cv_cv)then + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(hessmat,n_c_v_prov,list_idx_c_v,n_core_inact_orb,n_virt_orb,mat_idx_c_v) & + !$OMP PRIVATE(indx_tmp,indx,i,a,j,b,bstart,jndx) + !$OMP DO +!!!!! < Core-VIRTUAL | H |Core-VIRTUAL > + ! Core-VIRTUAL excitations + do indx_tmp = 1, n_c_v_prov + indx = list_idx_c_v(1,indx_tmp) + i = list_idx_c_v(2,indx_tmp) + a = list_idx_c_v(3,indx_tmp) + ! Core-VIRTUAL excitations + do j = 1, n_core_inact_orb + if (i.eq.j) then + bstart=a + else + bstart=1 + end if + do b=bstart,n_virt_orb + jndx = mat_idx_c_v(j,b) + hessmat(jndx,indx) = hessmat_iajb(i,a,j,b) + hessmat(indx,jndx) = hessmat(jndx,indx) + enddo + enddo + enddo + + !$OMP END DO NOWAIT + !$OMP END PARALLEL + endif + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(hessmat,n_c_v_prov,n_a_v_prov,list_idx_c_v,list_idx_a_v) & + !$OMP PRIVATE(indx_tmp,jndx_tmp,indx,i,a,t,b,jndx) + + !$OMP DO +!!!! < Core-VIRTUAL | H |Active-VIRTUAL > + ! Core-VIRTUAL excitations + do indx_tmp = 1, n_c_v_prov + indx = list_idx_c_v(1,indx_tmp) + i = list_idx_c_v(2,indx_tmp) + a = list_idx_c_v(3,indx_tmp) + ! Active-VIRTUAL excitations + do jndx_tmp = 1, n_a_v_prov + jndx = list_idx_a_v(1,jndx_tmp) + t = list_idx_a_v(2,jndx_tmp) + b = list_idx_a_v(3,jndx_tmp) + hessmat(jndx,indx) = hessmat_iatb(i,a,t,b) + hessmat(indx,jndx) = hessmat(jndx,indx) + enddo + enddo + !$OMP END DO NOWAIT + !$OMP END PARALLEL + + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(hessmat,n_a_v_prov,list_idx_a_v,n_act_orb,n_virt_orb,mat_idx_a_v) & + !$OMP PRIVATE(indx_tmp,indx,t,a,u,b,bstart,jndx) + + !$OMP DO +!!!! < Active-VIRTUAL | H |Active-VIRTUAL > + ! Active-VIRTUAL excitations + do indx_tmp = 1, n_a_v_prov + indx = list_idx_a_v(1,indx_tmp) + t = list_idx_a_v(2,indx_tmp) + a = list_idx_a_v(3,indx_tmp) + ! Active-VIRTUAL excitations + do u=t,n_act_orb + if (t.eq.u) then + bstart=a + else + bstart=1 + end if + do b=bstart,n_virt_orb + jndx = mat_idx_a_v(u,b) + hessmat(jndx,indx) = hessmat_taub(t,a,u,b) + hessmat(indx,jndx) = hessmat(jndx,indx) + enddo + enddo + enddo + !$OMP END DO NOWAIT + !$OMP END PARALLEL + +END_PROVIDER diff --git a/devel/casscf/hessian_old.irp.f b/devel/casscf/hessian_old.irp.f new file mode 100644 index 0000000..d17f1f0 --- /dev/null +++ b/devel/casscf/hessian_old.irp.f @@ -0,0 +1,310 @@ + +use bitmasks +BEGIN_PROVIDER [real*8, hessmat_old, (nMonoEx,nMonoEx)] + BEGIN_DOC + ! calculate the orbital hessian 2 + ! + + by hand, + ! determinant per determinant, as for the gradient + ! + ! we assume that we have natural active orbitals + END_DOC + implicit none + integer :: indx,ihole,ipart + integer :: jndx,jhole,jpart + character*3 :: iexc,jexc + real*8 :: res + + if (bavard) then + write(6,*) ' providing Hessian matrix hessmat_old ' + write(6,*) ' nMonoEx = ',nMonoEx + endif + + do indx=1,nMonoEx + do jndx=1,nMonoEx + hessmat_old(indx,jndx)=0.D0 + end do + end do + + do indx=1,nMonoEx + ihole=excit(1,indx) + ipart=excit(2,indx) + iexc=excit_class(indx) + do jndx=indx,nMonoEx + jhole=excit(1,jndx) + jpart=excit(2,jndx) + jexc=excit_class(jndx) + call calc_hess_elem(ihole,ipart,jhole,jpart,res) + hessmat_old(indx,jndx)=res + hessmat_old(jndx,indx)=res + end do + end do + +END_PROVIDER + +subroutine calc_hess_elem(ihole,ipart,jhole,jpart,res) + BEGIN_DOC + ! eq 19 of Siegbahn et al, Physica Scripta 1980 + ! we calculate 2 + ! + + + ! average over all states is performed. + ! no transition between states. + END_DOC + implicit none + integer :: ihole,ipart,ispin,mu,istate + integer :: jhole,jpart,jspin + integer :: mu_pq, mu_pqrs, mu_rs, mu_rspq, nu_rs,nu + real*8 :: res + integer(bit_kind), allocatable :: det_mu(:,:) + integer(bit_kind), allocatable :: det_nu(:,:) + integer(bit_kind), allocatable :: det_mu_pq(:,:) + integer(bit_kind), allocatable :: det_mu_rs(:,:) + integer(bit_kind), allocatable :: det_nu_rs(:,:) + integer(bit_kind), allocatable :: det_mu_pqrs(:,:) + integer(bit_kind), allocatable :: det_mu_rspq(:,:) + real*8 :: i_H_psi_array(N_states),phase,phase2,phase3 + real*8 :: i_H_j_element + allocate(det_mu(N_int,2)) + allocate(det_nu(N_int,2)) + allocate(det_mu_pq(N_int,2)) + allocate(det_mu_rs(N_int,2)) + allocate(det_nu_rs(N_int,2)) + allocate(det_mu_pqrs(N_int,2)) + allocate(det_mu_rspq(N_int,2)) + integer :: mu_pq_possible + integer :: mu_rs_possible + integer :: nu_rs_possible + integer :: mu_pqrs_possible + integer :: mu_rspq_possible + + res=0.D0 + + ! the terms <0|E E H |0> + do mu=1,n_det + ! get the string of the determinant + call det_extract(det_mu,mu,N_int) + do ispin=1,2 + ! do the monoexcitation pq on it + call det_copy(det_mu,det_mu_pq,N_int) + call do_signed_mono_excitation(det_mu,det_mu_pq,mu_pq & + ,ihole,ipart,ispin,phase,mu_pq_possible) + if (mu_pq_possible.eq.1) then + ! possible, but not necessarily in the list + ! do the second excitation + do jspin=1,2 + call det_copy(det_mu_pq,det_mu_pqrs,N_int) + call do_signed_mono_excitation(det_mu_pq,det_mu_pqrs,mu_pqrs& + ,jhole,jpart,jspin,phase2,mu_pqrs_possible) + ! excitation possible + if (mu_pqrs_possible.eq.1) then + call i_H_psi(det_mu_pqrs,psi_det,psi_coef,N_int & + ,N_det,N_det,N_states,i_H_psi_array) + do istate=1,N_states + res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase*phase2 + end do + end if + ! try the de-excitation with opposite sign + call det_copy(det_mu_pq,det_mu_pqrs,N_int) + call do_signed_mono_excitation(det_mu_pq,det_mu_pqrs,mu_pqrs& + ,jpart,jhole,jspin,phase2,mu_pqrs_possible) + phase2=-phase2 + ! excitation possible + if (mu_pqrs_possible.eq.1) then + call i_H_psi(det_mu_pqrs,psi_det,psi_coef,N_int & + ,N_det,N_det,N_states,i_H_psi_array) + do istate=1,N_states + res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase*phase2 + end do + end if + end do + end if + ! exchange the notion of pq and rs + ! do the monoexcitation rs on the initial determinant + call det_copy(det_mu,det_mu_rs,N_int) + call do_signed_mono_excitation(det_mu,det_mu_rs,mu_rs & + ,jhole,jpart,ispin,phase2,mu_rs_possible) + if (mu_rs_possible.eq.1) then + ! do the second excitation + do jspin=1,2 + call det_copy(det_mu_rs,det_mu_rspq,N_int) + call do_signed_mono_excitation(det_mu_rs,det_mu_rspq,mu_rspq& + ,ihole,ipart,jspin,phase3,mu_rspq_possible) + ! excitation possible (of course, the result is outside the CAS) + if (mu_rspq_possible.eq.1) then + call i_H_psi(det_mu_rspq,psi_det,psi_coef,N_int & + ,N_det,N_det,N_states,i_H_psi_array) + do istate=1,N_states + res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase2*phase3 + end do + end if + ! we may try the de-excitation, with opposite sign + call det_copy(det_mu_rs,det_mu_rspq,N_int) + call do_signed_mono_excitation(det_mu_rs,det_mu_rspq,mu_rspq& + ,ipart,ihole,jspin,phase3,mu_rspq_possible) + phase3=-phase3 + ! excitation possible (of course, the result is outside the CAS) + if (mu_rspq_possible.eq.1) then + call i_H_psi(det_mu_rspq,psi_det,psi_coef,N_int & + ,N_det,N_det,N_states,i_H_psi_array) + do istate=1,N_states + res+=i_H_psi_array(istate)*psi_coef(mu,istate)*phase2*phase3 + end do + end if + end do + end if + ! + ! the operator E H E, we have to do a double loop over the determinants + ! we still have the determinant mu_pq and the phase in memory + if (mu_pq_possible.eq.1) then + do nu=1,N_det + call det_extract(det_nu,nu,N_int) + do jspin=1,2 + call det_copy(det_nu,det_nu_rs,N_int) + call do_signed_mono_excitation(det_nu,det_nu_rs,nu_rs & + ,jhole,jpart,jspin,phase2,nu_rs_possible) + ! excitation possible ? + if (nu_rs_possible.eq.1) then + call i_H_j(det_mu_pq,det_nu_rs,N_int,i_H_j_element) + do istate=1,N_states + res+=2.D0*i_H_j_element*psi_coef(mu,istate) & + *psi_coef(nu,istate)*phase*phase2 + end do + end if + end do + end do + end if + end do + end do + + ! state-averaged Hessian + res*=1.D0/dble(N_states) + +end subroutine calc_hess_elem + +BEGIN_PROVIDER [real*8, hessmat_peter, (nMonoEx,nMonoEx)] + BEGIN_DOC + ! explicit hessian matrix from density matrices and integrals + ! of course, this will be used for a direct Davidson procedure later + ! we will not store the matrix in real life + ! formulas are broken down as functions for the 6 classes of matrix elements + ! + END_DOC + implicit none + integer :: i,j,t,u,a,b,indx,jndx,bstart,ustart,indx_shift + + real*8 :: hessmat_itju + real*8 :: hessmat_itja + real*8 :: hessmat_itua + real*8 :: hessmat_iajb + real*8 :: hessmat_iatb + real*8 :: hessmat_taub + + if (bavard) then + write(6,*) ' providing Hessian matrix hessmat_peter ' + write(6,*) ' nMonoEx = ',nMonoEx + endif + provide mo_two_e_integrals_in_map + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP SHARED(hessmat_peter,n_core_inact_orb,n_act_orb,n_virt_orb,nMonoEx) & + !$OMP PRIVATE(i,indx,jndx,j,ustart,t,u,a,bstart,indx_shift) + + !$OMP DO + ! (DOUBLY OCCUPIED ---> ACT ) + do i=1,n_core_inact_orb + do t=1,n_act_orb + indx = t + (i-1)*n_act_orb + jndx=indx + ! (DOUBLY OCCUPIED ---> ACT ) + do j=i,n_core_inact_orb + if (i.eq.j) then + ustart=t + else + ustart=1 + end if + do u=ustart,n_act_orb + hessmat_peter(jndx,indx)=hessmat_itju(i,t,j,u) + jndx+=1 + end do + end do + ! (DOUBLY OCCUPIED ---> VIRTUAL) + do j=1,n_core_inact_orb + do a=1,n_virt_orb + hessmat_peter(jndx,indx)=hessmat_itja(i,t,j,a) + jndx+=1 + end do + end do + ! (ACTIVE ---> VIRTUAL) + do u=1,n_act_orb + do a=1,n_virt_orb + hessmat_peter(jndx,indx)=hessmat_itua(i,t,u,a) + jndx+=1 + end do + end do + end do + end do + !$OMP END DO NOWAIT + + indx_shift = n_core_inact_orb*n_act_orb + !$OMP DO + ! (DOUBLY OCCUPIED ---> VIRTUAL) + do a=1,n_virt_orb + do i=1,n_core_inact_orb + indx = a + (i-1)*n_virt_orb + indx_shift + jndx=indx + ! (DOUBLY OCCUPIED ---> VIRTUAL) + do j=i,n_core_inact_orb + if (i.eq.j) then + bstart=a + else + bstart=1 + end if + do b=bstart,n_virt_orb + hessmat_peter(jndx,indx)=hessmat_iajb(i,a,j,b) + jndx+=1 + end do + end do + ! (ACT ---> VIRTUAL) + do t=1,n_act_orb + do b=1,n_virt_orb + hessmat_peter(jndx,indx)=hessmat_iatb(i,a,t,b) + jndx+=1 + end do + end do + end do + end do + !$OMP END DO NOWAIT + + indx_shift += n_core_inact_orb*n_virt_orb + !$OMP DO + ! (ACT ---> VIRTUAL) + do a=1,n_virt_orb + do t=1,n_act_orb + indx = a + (t-1)*n_virt_orb + indx_shift + jndx=indx + ! (ACT ---> VIRTUAL) + do u=t,n_act_orb + if (t.eq.u) then + bstart=a + else + bstart=1 + end if + do b=bstart,n_virt_orb + hessmat_peter(jndx,indx)=hessmat_taub(t,a,u,b) + jndx+=1 + end do + end do + end do + end do + !$OMP END DO + + !$OMP END PARALLEL + + do jndx=1,nMonoEx + do indx=1,jndx-1 + hessmat_peter(indx,jndx) = hessmat_peter(jndx,indx) + enddo + enddo + + +END_PROVIDER + diff --git a/devel/casscf/neworbs.irp.f b/devel/casscf/neworbs.irp.f index 06a8931..a7cebbb 100644 --- a/devel/casscf/neworbs.irp.f +++ b/devel/casscf/neworbs.irp.f @@ -1,4 +1,5 @@ -BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)] + BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)] +&BEGIN_PROVIDER [integer, n_guess_sx_mat ] implicit none BEGIN_DOC ! Single-excitation matrix @@ -16,24 +17,34 @@ BEGIN_PROVIDER [real*8, SXmatrix, (nMonoEx+1,nMonoEx+1)] SXmatrix(1,i+1)=gradvec2(i) SXmatrix(1+i,1)=gradvec2(i) end do - - do i=1,nMonoEx - do j=1,nMonoEx - SXmatrix(i+1,j+1)=hessmat2(i,j) - SXmatrix(j+1,i+1)=hessmat2(i,j) - end do - end do + if(diag_hess_cas)then + do i = 1, nMonoEx + SXmatrix(i+1,i+1) = hessdiag(i) + enddo + else + do i=1,nMonoEx + do j=1,nMonoEx + SXmatrix(i+1,j+1)=hessmat(i,j) + SXmatrix(j+1,i+1)=hessmat(i,j) + end do + end do + endif do i = 1, nMonoEx SXmatrix(i+1,i+1) += level_shift_casscf enddo + n_guess_sx_mat = 1 + do i = 1, nMonoEx + if(SXmatrix(i+1,i+1).lt.0.d0 )then + n_guess_sx_mat += 1 + endif + enddo if (bavard) then do i=2,nMonoEx - write(6,*) ' diagonal of the Hessian : ',i,hessmat2(i,i) + write(6,*) ' diagonal of the Hessian : ',i,hessmat(i,i) end do end if - END_PROVIDER BEGIN_PROVIDER [real*8, SXeigenvec, (nMonoEx+1,nMonoEx+1)] @@ -42,11 +53,32 @@ END_PROVIDER BEGIN_DOC ! Eigenvectors/eigenvalues of the single-excitation matrix END_DOC - call lapack_diag(SXeigenval,SXeigenvec,SXmatrix,nMonoEx+1,nMonoEx+1) + if(nMonoEx+1.gt.n_det_max_full)then + if(bavard)then + print*,'Using the Davidson algorithm to diagonalize the SXmatrix' + endif + double precision, allocatable :: u_in(:,:),energies(:) + allocate(u_in(nMonoEx+1,n_states_diag),energies(n_guess_sx_mat)) + call davidson_diag_sx_mat(n_guess_sx_mat, u_in, energies) + integer :: i,j + SXeigenvec = 0.d0 + SXeigenval = 0.d0 + do i = 1, n_guess_sx_mat + SXeigenval(i) = energies(i) + do j = 1, nMonoEx+1 + SXeigenvec(j,i) = u_in(j,i) + enddo + enddo + else + if(bavard)then + print*,'Diagonalize the SXmatrix with Jacobi' + endif + call lapack_diag(SXeigenval,SXeigenvec,SXmatrix,nMonoEx+1,nMonoEx+1) + endif if (bavard) then - write(6,*) ' SXdiag : lowest 5 eigenvalues ' + write(6,*) ' SXdiag : lowest eigenvalues ' write(6,*) ' 1 - ',SXeigenval(1),SXeigenvec(1,1) - if(nmonoex.gt.0)then + if(n_guess_sx_mat.gt.0)then write(6,*) ' 2 - ',SXeigenval(2),SXeigenvec(1,2) write(6,*) ' 3 - ',SXeigenval(3),SXeigenvec(1,3) write(6,*) ' 4 - ',SXeigenval(4),SXeigenvec(1,4) @@ -77,8 +109,8 @@ END_PROVIDER best_vector_ovrlp_casscf = -1000 do i=1,nMonoEx+1 if (SXeigenval(i).lt.0.D0) then - if (abs(SXeigenvec(1,i)).gt.best_overlap_casscf) then - best_overlap_casscf=abs(SXeigenvec(1,i)) + if (dabs(SXeigenvec(1,i)).gt.best_overlap_casscf) then + best_overlap_casscf=dabs(SXeigenvec(1,i)) best_vector_ovrlp_casscf = i end if end if diff --git a/devel/casscf/swap_orb.irp.f b/devel/casscf/swap_orb.irp.f index 5d44215..49af207 100644 --- a/devel/casscf/swap_orb.irp.f +++ b/devel/casscf/swap_orb.irp.f @@ -45,12 +45,12 @@ imono = max_overlap(i) iorb = excit(1,imono) jorb = excit(2,imono) - if (excit_class(imono) == "c-a" .and.hessmat2(imono,imono).gt.0.d0)then ! core --> active rotation + if (excit_class(imono) == "c-a" .and.hessmat(imono,imono).gt.0.d0)then ! core --> active rotation n_orb_swap += 1 orb_swap(1,n_orb_swap) = iorb ! core orb_swap(2,n_orb_swap) = jorb ! active index_orb_swap(n_orb_swap) = imono - else if (excit_class(imono) == "a-v" .and.hessmat2(imono,imono).gt.0.d0)then ! active --> virtual rotation + else if (excit_class(imono) == "a-v" .and.hessmat(imono,imono).gt.0.d0)then ! active --> virtual rotation n_orb_swap += 1 orb_swap(1,n_orb_swap) = jorb ! virtual orb_swap(2,n_orb_swap) = iorb ! active diff --git a/devel/dmc_dress/EZFIO.cfg b/devel/dmc_dress/EZFIO.cfg new file mode 100644 index 0000000..88bc4ff --- /dev/null +++ b/devel/dmc_dress/EZFIO.cfg @@ -0,0 +1,6 @@ +[dmc_delta_h] +type: double precision +doc: Dressing matrix obtained from DMC +size: (determinants.n_det) +interface: ezfio, provider + diff --git a/devel/dmc_dress/NEED b/devel/dmc_dress/NEED new file mode 100644 index 0000000..657d6cf --- /dev/null +++ b/devel/dmc_dress/NEED @@ -0,0 +1,3 @@ +selectors_full +generators_full +davidson_dressed diff --git a/devel/dmc_dress/README.rst b/devel/dmc_dress/README.rst new file mode 100644 index 0000000..5b0de0c --- /dev/null +++ b/devel/dmc_dress/README.rst @@ -0,0 +1,4 @@ +========= +dmc_dress +========= + diff --git a/devel/dmc_dress/dmc_dress.irp.f b/devel/dmc_dress/dmc_dress.irp.f new file mode 100644 index 0000000..72a78b4 --- /dev/null +++ b/devel/dmc_dress/dmc_dress.irp.f @@ -0,0 +1,36 @@ +program dmc_dress + implicit none + BEGIN_DOC +! Program that extracts the lowest states of the Hamiltonian dressed by the QMC +! dressing vector stored in :option:`dmc_dressing dmc_delta_h` +! + END_DOC + read_wf = .True. + touch read_wf + call pre + call routine + call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted) +end + +subroutine pre + implicit none + double precision, allocatable :: left(:,:), right(:,:), tmp(:,:), res(:,:) + integer :: i + allocate (left(1,1:N_det), right(1:N_det,1), tmp(1:N_det,1), res(1,1)) + left(1,1:N_det) = psi_coef(1:N_det,1) + right(1:N_det,1) = psi_coef(1:N_det,1) + + tmp(1:N_det,1:1) = matmul(h_matrix_dressed(1:N_det,1:N_det), right(1:N_det,1:1)) + res(1:1,1:1) = matmul(left(1:1,1:N_det), tmp(1:N_det,1:1)) + print *, 'E_in = ', res(1,1) + do i=1,N_det + print *, 'HPsi/c0 = ', tmp(i,1)/psi_coef(i,1) + enddo +end +subroutine routine + implicit none + psi_coef(1:N_det,1) = ci_eigenvectors_dressed(1:N_det,1) + print*,'N_det = ',N_det + print *, 'E = ', ci_energy_dressed(1) + nuclear_repulsion + SOFT_TOUCH psi_coef +end diff --git a/devel/dmc_dress/dress.py b/devel/dmc_dress/dress.py new file mode 100755 index 0000000..53f585b --- /dev/null +++ b/devel/dmc_dress/dress.py @@ -0,0 +1,40 @@ +#!/usr/bin/env python + +import numpy as np +import subprocess +import sys +import os + +QP_PATH=os.environ["QP_ROOT"]+"/external/ezfio/Python/" + +sys.path.insert(0,QP_PATH) + +from ezfio import ezfio + +def read_hamiltonian(inp): + text = subprocess.run(["qmcchem", "result", inp], capture_output=True).stdout + inside = None + h = [] + s = [] + norm = None + for line in text.splitlines(): + line = str(line) + print (line) + if "Psi_norm :" in line: + norm = float(line.split()[3]) + if "]" in line: + inside = None + if inside == "H": + data = line.split() + h.append(float(data[3])) + elif "Ci_dress" in line: + inside = "H" + h = np.array(h)/norm + + return h + + +h = read_hamiltonian(sys.argv[1]) +ezfio.set_file(sys.argv[1]) +ezfio.set_dmc_dress_dmc_delta_h(h) +print(h) diff --git a/devel/dmc_dress/dressing_vector.irp.f b/devel/dmc_dress/dressing_vector.irp.f new file mode 100644 index 0000000..71c59c8 --- /dev/null +++ b/devel/dmc_dress/dressing_vector.irp.f @@ -0,0 +1,33 @@ + BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ] +&BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ] + implicit none + BEGIN_DOC + ! \Delta_{state-specific}. \Psi + ! Diagonal element is divided by 2 because Delta = D + D^t + END_DOC + + integer :: i,ii,k,j, l + double precision :: f, tmp + double precision, allocatable :: delta(:) + + allocate(delta(N_det)) + delta(1:N_det) = dmc_delta_h(1:N_det) + + call dset_order(delta,psi_bilinear_matrix_order_reverse,N_det) + + dressing_column_h(:,:) = 0.d0 + dressing_column_s(:,:) = 0.d0 + + l = dressed_column_idx(1) + do j = 1, n_det + if (j == l) cycle + dressing_column_h(j,1) = delta(j) + dressing_column_h(l,1) -= psi_coef(j,1) * delta(j) / psi_coef(l,1) + enddo + dressing_column_h(l,1) += delta(l) + dressing_column_h(l,1) *= 0.5d0 + +END_PROVIDER + + + diff --git a/devel/fci_complete/EZFIO.cfg b/devel/fci_complete/EZFIO.cfg new file mode 100644 index 0000000..fd85bce --- /dev/null +++ b/devel/fci_complete/EZFIO.cfg @@ -0,0 +1,6 @@ +[energy] +type: double precision +doc: Calculated Selected |FCI| energy +interface: ezfio +size: (determinants.n_states) + diff --git a/devel/fci_complete/NEED b/devel/fci_complete/NEED new file mode 100644 index 0000000..b2918cc --- /dev/null +++ b/devel/fci_complete/NEED @@ -0,0 +1,3 @@ +davidson_undressed +hartree_fock +determinants diff --git a/devel/fci_complete/README.rst b/devel/fci_complete/README.rst new file mode 100644 index 0000000..4967020 --- /dev/null +++ b/devel/fci_complete/README.rst @@ -0,0 +1,4 @@ +=== +mpn +=== + diff --git a/devel/fci_complete/fci_complete.irp.f b/devel/fci_complete/fci_complete.irp.f new file mode 100644 index 0000000..5601583 --- /dev/null +++ b/devel/fci_complete/fci_complete.irp.f @@ -0,0 +1,8 @@ +program fci_complete + + call generate_fci_space + call diagonalize_ci + +end + + diff --git a/devel/fci_complete/generate_fci.irp.f b/devel/fci_complete/generate_fci.irp.f new file mode 100644 index 0000000..5ea3fc2 --- /dev/null +++ b/devel/fci_complete/generate_fci.irp.f @@ -0,0 +1,85 @@ +subroutine generate_fci_space + use bitmasks + implicit none + BEGIN_DOC +! Generates the complete FCI space + END_DOC + integer :: i, sze, ncore + integer(bit_kind) :: o(N_int,2) + integer(bit_kind) :: u, coremask + + + ncore = 0 + coremask = 0_bit_kind + do i=1,mo_num + if (trim(mo_class(i)) == 'Core') then + ncore += 1 + coremask = ibset(coremask,i-1) + endif + enddo + o(1,1) = iand(full_ijkl_bitmask(1),not(coremask)) + o(1,2) = 0_bit_kind + + integer :: norb + norb = mo_num + do i=1,mo_num + if (trim(mo_class(i)) == 'Deleted') then + norb -= 1 + o(1,1) = ibclr(o(1,1) ,i-1) + endif + enddo + + if (norb > 64) then + stop 'No more than 64 MOs' + endif + + call configuration_to_dets_size(act_bitmask,n_det_alpha_unique,elec_alpha_num-ncore,N_int) + TOUCH n_det_alpha_unique + + integer :: k,n,m, t, t1, t2 + k=0 + n = elec_alpha_num + m = norb - n + n = n + + u = shiftl(1_bit_kind,n) -1 + do while (u < shiftl(1_bit_kind,n+m)) + if (iand(coremask, u) == coremask) then + k = k+1 + psi_det_alpha_unique(1,k) = u + endif + t = ior(u,u-1) + t1 = t+1 +IRP_IF WITHOUT_TRAILZ + t2 = shiftr((iand(not(t),t1)-1), popcnt(ieor(u,u-1))) +IRP_ELSE + t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1) +IRP_ENDIF + u = ior(t1,t2) + enddo + + + call configuration_to_dets_size(act_bitmask,n_det_beta_unique,elec_beta_num-ncore,N_int) + TOUCH n_det_beta_unique + + k=0 + n = elec_beta_num + m = norb - n + u = shiftl(1_bit_kind,n) -1 + do while (u < shiftl(1_bit_kind,n+m)) + if (iand(coremask, u) == coremask) then + k = k+1 + psi_det_beta_unique(1,k) = u + endif + t = ior(u,u-1) + t1 = t+1 + t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1) + u = ior(t1,t2) + enddo + + call generate_all_alpha_beta_det_products + + print *, 'Ndet = ', N_det + +end + diff --git a/devel/mpn/generate_fci.irp.f b/devel/mpn/generate_fci.irp.f index 6a381f2..5108862 100644 --- a/devel/mpn/generate_fci.irp.f +++ b/devel/mpn/generate_fci.irp.f @@ -40,7 +40,11 @@ subroutine generate_fci_space endif t = ior(u,u-1) t1 = t+1 +IRP_IF WITHOUT_TRAILZ + t2 = shiftr((iand(not(t),t1)-1), popcnt(ieor(u,u-1))) +IRP_ELSE t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1) +IRP_ENDIF u = ior(t1,t2) enddo @@ -59,7 +63,11 @@ subroutine generate_fci_space endif t = ior(u,u-1) t1 = t+1 +IRP_IF WITHOUT_TRAILZ + t2 = shiftr((iand(not(t),t1)-1), popcnt(ieor(u,u-1))) +IRP_ELSE t2 = shiftr((iand(not(t),t1)-1), trailz(u)+1) +IRP_ENDIF u = ior(t1,t2) enddo diff --git a/devel/qmcchem/qmc_e_curve.irp.f b/devel/qmcchem/qmc_e_curve.irp.f index c0a3b7d..f9bc210 100644 --- a/devel/qmcchem/qmc_e_curve.irp.f +++ b/devel/qmcchem/qmc_e_curve.irp.f @@ -6,16 +6,13 @@ program e_curve integer, allocatable :: iorder(:) double precision , allocatable :: norm_sort(:) double precision :: e_0(N_states) - PROVIDE mo_two_e_integrals_in_map + PROVIDE mo_two_e_integrals_in_map mo_one_e_integrals nab = n_det_alpha_unique+n_det_beta_unique allocate ( norm_sort(0:nab), iorder(0:nab) ) double precision, allocatable :: u_t(:,:), v_t(:,:), s_t(:,:) double precision, allocatable :: u_0(:,:), v_0(:,:) - allocate(u_t(N_states,N_det),v_t(N_states,N_det),s_t(N_states,N_det)) - allocate(u_0(N_states,N_det),v_0(N_states,N_det)) - norm_sort(0) = 0.d0 @@ -24,19 +21,20 @@ program e_curve norm_sort(i) = det_alpha_norm(i) iorder(i) = i enddo - + do i=1,n_det_beta_unique norm_sort(i+n_det_alpha_unique) = det_beta_norm(i) iorder(i+n_det_alpha_unique) = -i enddo - + call dsort(norm_sort(1),iorder(1),nab) if (.not.read_wf) then stop 'Please set read_wf to true' endif - PROVIDE psi_bilinear_matrix_values nuclear_repulsion + PROVIDE psi_bilinear_matrix_values nuclear_repulsion + print *, '' print *, '==============================' print *, 'Energies at different cut-offs' @@ -47,16 +45,21 @@ program e_curve print *, '==========================================================' double precision :: thresh integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:) + integer :: na, nb thresh = 1.d-10 + na = n_det_alpha_unique + nb = n_det_beta_unique do j=0,nab i = iorder(j) if (i<0) then + nb -= 1 do k=1,n_det if (psi_bilinear_matrix_columns(k) == -i) then psi_bilinear_matrix_values(k,1) = 0.d0 endif enddo else + na -= 1 do k=1,n_det if (psi_bilinear_matrix_rows(k) == i) then psi_bilinear_matrix_values(k,1) = 0.d0 @@ -67,27 +70,11 @@ program e_curve cycle endif - u_0 = psi_bilinear_matrix_values(1:N_det,1:N_states) - v_t = 0.d0 - s_t = 0.d0 - call dtranspose( & - u_0, & - size(u_0, 1), & - u_t, & - size(u_t, 1), & - N_det, N_states) - call H_S2_u_0_nstates_openmp_work(v_t,s_t,u_t,N_states,N_det,1,N_det,0,1) - call dtranspose( & - v_t, & - size(v_t, 1), & - v_0, & - size(v_0, 1), & - N_states, N_det) - - double precision, external :: u_dot_u, u_dot_v - do i=1,N_states - e_0(i) = u_dot_v(v_t(1,i),u_0(1,i),N_det)/u_dot_u(u_0(1,i),N_det) + do k=1,N_states + psi_coef(1:N_det,k) = psi_bilinear_matrix_values(1:N_det,k) + call dset_order(psi_coef(1,k),psi_bilinear_matrix_order_reverse,N_det) enddo + TOUCH psi_det psi_coef m = 0 do k=1,n_det @@ -100,10 +87,18 @@ program e_curve exit endif E = E_0(1) + nuclear_repulsion - norm = u_dot_u(u_0(1,1),N_det) - print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F12.6)', thresh, m, & - dble( elec_alpha_num**3 + elec_alpha_num**2 * (nab-1) ) / & - dble( elec_alpha_num**3 + elec_alpha_num**2 * (j-1)), norm, E + + double precision :: cost0, cost + cost0 = elec_alpha_num**3 + elec_beta_num**3 + cost = (na-1) * elec_alpha_num**2 + & + (nb-1) * elec_beta_num**2 + & + elec_alpha_num**3 + elec_beta_num**3 + cost = cost/cost0 + + double precision :: u_dot_u + norm = dsqrt(u_dot_u(psi_coef(1,1),N_det)) + print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F15.10)', thresh, m, & + cost, norm, psi_energy(1) thresh = thresh * dsqrt(10.d0) enddo print *, '==========================================================' diff --git a/devel/qmcchem/qmc_e_curve2.irp.f b/devel/qmcchem/qmc_e_curve2.irp.f new file mode 100644 index 0000000..5ae388d --- /dev/null +++ b/devel/qmcchem/qmc_e_curve2.irp.f @@ -0,0 +1,75 @@ +program e_curve + use bitmasks + implicit none + integer :: i,j,k, kk, nab, m, l + double precision :: norm, E, hij, num, ci, cj + double precision :: e_0(N_states) + double precision, allocatable :: psi_save(:) + PROVIDE mo_two_e_integrals_in_map mo_one_e_integrals + + if (.not.read_wf) then + stop 'Please set read_wf to true' + endif + + PROVIDE psi_bilinear_matrix nuclear_repulsion + PROVIDE psi_coef_sorted psi_det psi_coef + print *, '' + print *, '==============================' + print *, 'Energies at different cut-offs' + print *, '==============================' + print *, '' + print *, '==========================================================' + print '(A8,2X,A8,2X,A12,2X,A10,2X,A12)', 'Thresh.', 'Ndet', 'Cost', 'Norm', 'E' + print *, '==========================================================' + double precision :: thresh + integer(bit_kind), allocatable :: det_i(:,:), det_j(:,:) + thresh = 1.d-10 + integer :: n_det_prime + + nab = n_det_alpha_unique+n_det_beta_unique + + allocate(psi_save(1:N_det)) + psi_save(1:N_det) = psi_coef(1:N_det,1) + do while (thresh < 1.d0) + norm = 0.d0 + n_det_prime = n_det + do k=1,n_det + psi_coef(k,1) = psi_save(k) + if (dabs(psi_coef(k,1)) < thresh) then + psi_coef(k,1) = 0.d0 + n_det_prime -= 1 + endif + norm = norm + psi_coef(k,1)**2 + enddo + TOUCH psi_coef psi_det + norm = norm/dsqrt(norm) + psi_coef(:,1) = psi_coef(:,1)/norm + + integer :: na, nb + na = 0 + do k=1,n_det_alpha_unique + if (det_alpha_norm(k) > 0.d0) then + na += 1 + endif + enddo + nb = 0 + do k=1,n_det_beta_unique + if (det_beta_norm(k) > 0.d0) then + nb += 1 + endif + enddo + E = psi_energy(1) + double precision :: cost0, cost + cost0 = elec_alpha_num**3 + elec_beta_num**3 + cost = (na-1) * elec_alpha_num**2 + & + (nb-1) * elec_beta_num**2 + & + elec_alpha_num**3 + elec_beta_num**3 + cost = cost/cost0 + print '(E9.1,2X,I8,2X,F10.2,2X,F10.8,2X,F15.10)', thresh, n_det_prime, & + cost, norm, E + thresh = thresh * dsqrt(10.d0) + enddo + print *, '==========================================================' + +end + diff --git a/devel/svdwf/ab_products.irp.f b/devel/svdwf/ab_products.irp.f new file mode 100644 index 0000000..6947e00 --- /dev/null +++ b/devel/svdwf/ab_products.irp.f @@ -0,0 +1,13 @@ +program abproducts + implicit none + read_wf = .True. + TOUCH read_wf + call run +end + +subroutine run + implicit none + call generate_all_alpha_beta_det_products + call diagonalize_ci + call save_wavefunction +end diff --git a/devel/svdwf/buildpsi_diagSVDit_modif_v2.irp.f b/devel/svdwf/buildpsi_diagSVDit_modif_v2.irp.f new file mode 100644 index 0000000..eedb8e0 --- /dev/null +++ b/devel/svdwf/buildpsi_diagSVDit_modif_v2.irp.f @@ -0,0 +1,465 @@ +program buildpsi_diagSVDit_modif_v2 + + implicit none + + BEGIN_DOC + ! perturbative approach to build psi_postsvd + END_DOC + + read_wf = .True. + TOUCH read_wf + + PROVIDE N_int + + call run() +end + + +subroutine run + + USE OMP_LIB + + implicit none + + integer(bit_kind) :: det1(N_int,2), det2(N_int,2) + integer :: degree, i_state + + integer :: i, j, k, l, ii, jj, na, nb + + double precision :: norm_psi, inv_sqrt_norm_psi + double precision, allocatable :: Uref(:,:), Dref(:), Vtref(:,:), Aref(:,:), Vref(:,:) + + double precision :: err0, err_tmp, e_tmp, E0, overlap, E0_old, tol_energy + double precision :: ctmp, htmp, Ept2 + double precision :: E0_postsvd, overlap_postsvd, E_prev + double precision :: norm_coeff_psi, inv_sqrt_norm_coeff_psi + double precision :: overlapU, overlapU_mat, overlapV, overlapV_mat, overlap_psi + + double precision, allocatable :: H_diag(:,:), Hkl(:,:), H0(:,:), H(:,:,:,:) + double precision, allocatable :: psi_postsvd(:,:), coeff_psi_perturb(:) + + integer :: n_FSVD, n_selected, n_toselect, n_tmp, it_svd, it_svd_max + integer :: n_selected2 + integer, allocatable :: numalpha_selected(:), numbeta_selected(:) + integer, allocatable :: numalpha_toselect(:), numbeta_toselect(:) + integer, allocatable :: numalpha_tmp(:), numbeta_tmp(:) + + integer(kind=8) :: W_tbeg, W_tend, W_tbeg_it, W_tend_it, W_ir + real(kind=8) :: W_tot_time, W_tot_time_it + real(kind=8) :: CPU_tbeg, CPU_tend, CPU_tbeg_it, CPU_tend_it + real(kind=8) :: CPU_tot_time, CPU_tot_time_it + real(kind=8) :: speedup, speedup_it + integer :: nb_taches + + !$OMP PARALLEL + nb_taches = OMP_GET_NUM_THREADS() + !$OMP END PARALLEL + + call CPU_TIME(CPU_tbeg) + call SYSTEM_CLOCK(COUNT=W_tbeg, COUNT_RATE=W_ir) + + i_state = 1 + + ! --------------------------------------------------------------------------------------- + ! construct the initial CISD matrix + + print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~' + print *, ' CI matrix:', n_det_alpha_unique,'x',n_det_beta_unique + print *, ' N det :', N_det + print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~' + + norm_psi = 0.d0 + do k = 1, N_det + norm_psi = norm_psi + psi_bilinear_matrix_values(k,i_state) & + * psi_bilinear_matrix_values(k,i_state) + enddo + print *, ' initial norm = ', norm_psi + + allocate( Aref(n_det_alpha_unique,n_det_beta_unique) ) + Aref(:,:) = 0.d0 + do k = 1, N_det + i = psi_bilinear_matrix_rows(k) + j = psi_bilinear_matrix_columns(k) + Aref(i,j) = psi_bilinear_matrix_values(k,i_state) + enddo + + ! --------------------------------------------------------------------------------------- + + + ! --------------------------------------------------------------------------------------- + ! perform a Full SVD + + allocate( Uref(n_det_alpha_unique,n_det_alpha_unique) ) + allocate( Dref(max(n_det_beta_unique,n_det_alpha_unique)) ) + allocate( Vref(n_det_beta_unique,n_det_beta_unique) ) + allocate( Vtref(n_det_beta_unique,n_det_beta_unique) ) + call svd_s(Aref, size(Aref,1), Uref, size(Uref,1), Dref, Vtref, size(Vtref,1) & + , n_det_alpha_unique, n_det_beta_unique) + + print *, ' ~~~~~~~~~~~~~~~~~~~~~~~~~~~ ' + + do l = 1, n_det_beta_unique + do i = 1, n_det_beta_unique + Vref(i,l) = Vtref(l,i) + enddo + enddo + deallocate( Vtref ) + + ! Truncated rank + n_selected = 10 ! n_svd + call write_int(6,n_selected, 'Rank of psi') + + + !________________________________________________________________________________________________________ + ! + ! loop over SVD iterations + !________________________________________________________________________________________________________ + + tol_energy = 1.d0 + it_svd = 0 + it_svd_max = 100 + E_prev = 0.d0 + + allocate(H(n_selected,n_selected,n_det_alpha_unique,n_det_beta_unique)) + allocate(H_diag(n_det_alpha_unique,n_det_beta_unique)) + allocate(psi_postsvd(n_det_alpha_unique,n_det_beta_unique)) + do while( ( it_svd .lt. it_svd_max) .and. ( tol_energy .gt. 1d-6 ) ) + + call CPU_TIME(CPU_tbeg_it) + call SYSTEM_CLOCK(COUNT=W_tbeg_it, COUNT_RATE=W_ir) + + it_svd = it_svd + 1 + + double precision :: norm + norm = 0.d0 + do j = 1, n_selected + norm = norm + Dref(j)*Dref(j) + enddo + Dref = Dref / dsqrt(norm) + +! print *, '-- Compute H --' + call const_H_uv(Uref, Vref, H, H_diag, n_selected) + + ! H0(i,j) = < u_i v_j | H | u_i v_j > + ! E0 = < psi_0 | H | psi_0 > + E0 = 0.d0 + do j = 1, n_selected + do i = 1, n_selected + E0 = E0 + Dref(i) * H(i,i,j,j) * Dref(j) + enddo + enddo + E0 = E0 + nuclear_repulsion +! print *,' E0 =', E0 + + double precision, allocatable :: eigval0(:) + double precision, allocatable :: eigvec0(:,:,:) + double precision, allocatable :: H_tmp(:,:,:,:) + + allocate( H_tmp(n_selected,n_selected,n_selected,n_selected) ) + do l=1,n_selected + do k=1,n_selected + do j=1,n_selected + do i=1,n_selected + H_tmp(i,j,k,l) = H(i,j,k,l) + enddo + enddo + enddo + enddo + allocate( eigval0(n_selected**2),eigvec0(n_selected,n_selected,n_selected**2)) + eigvec0 = 0.d0 + +! print *, ' --- Diag post-SVD --- ' + call lapack_diag(eigval0, eigvec0, H_tmp, n_selected**2, n_selected**2) +! print *, 'eig =', eigval0(1) + nuclear_repulsion + deallocate(H_tmp, eigval0) + +! print *, ' --- SVD --- ' + Dref = 0.d0 + call perform_newpostSVD(n_selected, eigvec0(1,1,1), Uref, Vref, Dref) + deallocate(eigvec0) + +! print *, ' --- Compute H --- ' + call const_H_uv(Uref, Vref, H, H_diag, n_selected) + + ! H0(i,j) = < u_i v_j | H | u_i v_j > + ! E0 = < psi_0 | H | psi_0 > + E0 = 0.d0 + norm = 0.d0 + do j = 1, n_det_beta_unique + do i = 1, n_selected + E0 = E0 + Dref(i) * H(i,i,j,j) * Dref(j) + enddo + norm = norm + Dref(j)*Dref(j) + enddo + E0 = E0 + nuclear_repulsion +! print *,' E0 =', E0 +! print *,' norm =', norm + +! print *, ' --- Perturbation --- ' + psi_postsvd = 0.d0 + do i=1,n_selected + psi_postsvd(i,i) = Dref(i) + enddo + + Ept2 = 0.d0 + do j=1,n_selected + do i=n_selected+1,n_det_alpha_unique + ctmp = 0.d0 + do l=1,n_selected + do k=1,n_selected + ctmp = ctmp + H(k,l,i,j) * psi_postsvd(k,l) + enddo + enddo + psi_postsvd(i,j) = ctmp / (E0 - (H_diag(i,j)+nuclear_repulsion) ) + Ept2 += ctmp*ctmp / (E0 - (H_diag(i,j)+nuclear_repulsion) ) + enddo + enddo + + do j=n_selected+1,n_det_beta_unique + do i=1,n_selected + ctmp = 0.d0 + do l=1,n_selected + do k=1,n_selected + ctmp = ctmp + H(k,l,i,j) * psi_postsvd(k,l) + enddo + enddo + psi_postsvd(i,j) = ctmp / (E0 - (H_diag(i,j)+nuclear_repulsion) ) + Ept2 += ctmp*ctmp / (E0 - (H_diag(i,j)+nuclear_repulsion) ) + enddo + enddo + + tol_energy = dabs(E_prev - E0) + print '(I5, 3(3X, F20.10))', it_svd, E0, E0 + Ept2, tol_energy + E_prev = E0 + +! print *, ' --- SVD --- ' + call perform_newpostSVD(n_det_beta_unique, psi_postsvd, Uref, Vref, Dref) + + end do + + +end + + + +subroutine perform_newpostSVD(n_selected, psi_postsvd, Uref, Vref, Dref) + + USE OMP_LIB + + integer, intent(in) :: n_selected + double precision, intent(in) :: psi_postsvd(n_selected,n_selected) + double precision, intent(inout) :: Uref(n_det_alpha_unique,n_det_alpha_unique) + double precision, intent(inout) :: Vref(n_det_beta_unique ,n_det_beta_unique) + double precision, intent(inout) :: Dref(max(n_det_beta_unique,n_det_alpha_unique)) + + integer :: mm, nn, i, j, ii0, ii, l, jj, na, nb + double precision :: err0, err_norm, err_tmp, norm_tmp + double precision :: overlapU_mat, overlapV_mat, overlapU, overlapV + double precision, allocatable :: S_mat(:,:), SxVt(:,:) + double precision, allocatable :: U_svd(:,:), V_svd(:,:) + double precision, allocatable :: U_newsvd(:,:), V_newsvd(:,:), Vt_newsvd(:,:), D_newsvd(:), A_newsvd(:,:) + + mm = n_det_alpha_unique + nn = n_det_beta_unique + + allocate( U_svd(mm,n_selected) , V_svd(nn,n_selected) , S_mat(n_selected,n_selected) ) + + U_svd(1:mm,1:n_selected) = Uref(1:mm,1:n_selected) + V_svd(1:nn,1:n_selected) = Vref(1:nn,1:n_selected) + + S_mat(1:n_selected,1:n_selected) = psi_postsvd(1:n_selected,1:n_selected) + + ! first compute S_mat x transpose(V_svd) + allocate( SxVt(n_selected,nn) ) + call dgemm( 'N', 'T', n_selected, nn, n_selected, 1.d0 & + , S_mat , size(S_mat,1) & + , V_svd , size(V_svd,1) & + , 0.d0, SxVt, size(SxVt ,1) ) + deallocate(S_mat) + + ! then compute U_svd x SxVt + allocate( A_newsvd(mm,nn) ) + call dgemm( 'N', 'N', mm, nn, n_selected, 1.d0 & + , U_svd , size(U_svd ,1) & + , SxVt , size(SxVt ,1) & + , 0.d0, A_newsvd, size(A_newsvd,1) ) + deallocate( SxVt ) + + ! perform new SVD + allocate( U_newsvd(mm,mm), Vt_newsvd(nn,nn), D_newsvd(max(mm,nn)) ) + call svd_s( A_newsvd, size(A_newsvd,1), & + U_newsvd, size(U_newsvd,1), & + D_newsvd, & + Vt_newsvd, size(Vt_newsvd,1), & + mm, nn) + deallocate(A_newsvd) + + allocate( V_newsvd(nn,nn) ) + do l = 1, nn + do j = 1, nn + V_newsvd(j,l) = Vt_newsvd(l,j) + enddo + enddo + deallocate(Vt_newsvd) + + do l = 1, n_selected + Dref(l) = D_newsvd(l) + Uref(1:mm,l) = U_newsvd(1:mm,l) + Vref(1:nn,l) = V_newsvd(1:nn,l) + enddo + + deallocate(U_newsvd) + deallocate(V_newsvd) + deallocate(D_newsvd) + +end subroutine perform_newpostSVD + + + +subroutine const_H_uv(Uref, Vref, H, H_diag, n_selected) + + USE OMP_LIB + + implicit none + + integer, intent(in) :: n_selected + double precision, intent(in) :: Uref(n_det_alpha_unique,n_det_alpha_unique) + double precision, intent(in) :: Vref(n_det_beta_unique ,n_det_beta_unique) + double precision, intent(out) :: H(n_selected,n_selected, n_det_alpha_unique, n_det_beta_unique) + double precision, intent(out) :: H_diag(n_det_alpha_unique,n_det_beta_unique) + + integer(bit_kind) :: det1(N_int,2), det2(N_int,2) + integer :: i, j, k, l, degree + integer :: ii0, jj0, ii, jj, n, m, np, mp + integer :: nn0, mm0, na, nb, mm, ind_gs + integer :: p,q,r,s + double precision :: h12, x + + double precision, allocatable :: H0(:,:,:,:) + double precision, allocatable :: H1(:,:,:,:) + double precision, allocatable :: tmp3(:,:,:) + double precision, allocatable :: tmp1(:,:), tmp0(:,:) + double precision :: c_tmp + + + na = n_det_alpha_unique + nb = n_det_beta_unique + + det1(:,1) = psi_det_alpha_unique(:,1) + det2(:,1) = psi_det_alpha_unique(:,1) + det1(:,2) = psi_det_beta_unique(:,1) + det2(:,2) = psi_det_beta_unique(:,1) + call i_H_j(det1, det2, N_int, h12) + + call wall_time(t0) + tmp3 = 0.d0 + + allocate( H0(na,nb,n_selected,n_selected) ) + allocate (tmp3(nb,nb,nb)) + H0 = 0.d0 + + !$OMP PARALLEL DEFAULT(NONE) & + !$OMP PRIVATE(i,j,k,l,m,n,det1,det2,degree,h12,c_tmp,tmp1,tmp0)& + !$OMP SHARED(na,nb,psi_det_alpha_unique,psi_det_beta_unique,& + !$OMP N_int,tmp3,Uref,Vref,H_diag,H0,n_selected) + + allocate(tmp1(na,na), tmp0(na,na)) + + do i=1,na + do m=1,na + tmp1(m,i) = Uref(i,m) + enddo + enddo + + !$OMP DO + do l = 1, nb + det2(:,2) = psi_det_beta_unique(:,l) + + do j = 1, nb + det1(:,2) = psi_det_beta_unique(:,j) + + call get_excitation_degree_spin(det1(1,2),det2(1,2),degree,N_int) + if (degree > 2) cycle + + do k = 1, na + det2(:,1) = psi_det_alpha_unique(:,k) + + do i = 1, na + det1(:,1) = psi_det_alpha_unique(:,i) + + call get_excitation_degree(det1,det2,degree,N_int) + if ( degree > 2) cycle + + call i_H_j(det1, det2, N_int, h12) + if (h12 == 0.d0) cycle + + do m=1,nb + tmp3(m,j,l) = tmp3(m,j,l) + h12 * tmp1(m,i) * tmp1(m,k) + enddo + + do n=1,n_selected + c_tmp = h12 * Vref(j,n) + if (c_tmp == 0.d0) cycle + do m=1,n_selected + H0(k,l,m,n) = H0(k,l,m,n) + c_tmp * tmp1(m,i) + enddo + enddo + + enddo + enddo + enddo + enddo + !$OMP END DO + + !$OMP DO + do m=1,nb + do l=1,nb + do j=1,nb + tmp1(j,l) = tmp3(m,j,l) + enddo + enddo + call DGEMM('N','N',nb,nb,nb,1.d0, & + tmp1, size(tmp1,1), & + Vref, size(Vref,1), & + 0.d0, tmp0, size(tmp0,1)) + + do n=1,nb + H_diag(m,n) = 0.d0 + do j=1,nb + H_diag(m,n) = H_diag(m,n) + tmp0(j,n) * Vref(j,n) + enddo + enddo + enddo + !$OMP END DO + deallocate(tmp1, tmp0) + !$OMP END PARALLEL + + call wall_time(t1) + + + allocate( H1(nb,n_selected,n_selected,na) ) + call DGEMM('T','N', nb * n_selected * n_selected, na, na, & + 1.d0, H0, size(H0,1), Uref, size(Uref,1), 0.d0, H1, size(H1,1)*size(H1,2)*size(H1,3)) + deallocate( H0 ) + + ! (l,p,q,r) -> (p,q,r,s) + call DGEMM('T','N', n_selected * n_selected * na, nb, nb, & + 1.d0, H1, size(H1,1), Vref, size(Vref,1), 0.d0, H, size(H,1)*size(H,2)*size(H,3)) + +! do j=1,n_selected +! do i=1,n_selected +! print *, H_diag(i,j), H(i,j,i,j) +! enddo +! enddo + deallocate(H1) + + call wall_time(t2) +! print *, 't=', t1-t0, t2-t1 + double precision :: t0, t1, t2 +! stop +end + + + + + diff --git a/devel/svdwf/svdwf.irp.f b/devel/svdwf/svdwf.irp.f index c694b3e..7348a16 100644 --- a/devel/svdwf/svdwf.irp.f +++ b/devel/svdwf/svdwf.irp.f @@ -42,6 +42,7 @@ subroutine run endif entropy = 0.d0 + k=n_det_beta_unique do i=1,n_det_beta_unique print *, i, real(D(i)), real(D(i)**2), real(sum(D(1:i)**2)) entropy -= D(i) * dlog(D(i)) @@ -53,6 +54,7 @@ subroutine run print *, 'threshold: ', 2.858 * D(k/2) print *, 'Entropy : ', entropy + call ezfio_set_spindeterminants_n_svd_coefs(min(n_det_beta_unique,n_det_alpha_unique)) call ezfio_set_spindeterminants_psi_svd_alpha(U) call ezfio_set_spindeterminants_psi_svd_beta (Vt) call ezfio_set_spindeterminants_psi_svd_coefs(D) diff --git a/devel/symmetry/NEED b/devel/symmetry/NEED new file mode 100644 index 0000000..7ea84ba --- /dev/null +++ b/devel/symmetry/NEED @@ -0,0 +1 @@ +Bitmask Nuclei Determinants diff --git a/devel/symmetry/README.rst b/devel/symmetry/README.rst new file mode 100644 index 0000000..ba643f8 --- /dev/null +++ b/devel/symmetry/README.rst @@ -0,0 +1,12 @@ +======== +Symmetry +======== + +Needed Modules +============== +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. +Documentation +============= +.. Do not edit this section It was auto-generated +.. by the `update_README.py` script. diff --git a/devel/symmetry/Symmetry.main.irp.f b/devel/symmetry/Symmetry.main.irp.f new file mode 100644 index 0000000..ffce808 --- /dev/null +++ b/devel/symmetry/Symmetry.main.irp.f @@ -0,0 +1,28 @@ +program Symmetry + implicit none + BEGIN_DOC +! TODO + END_DOC + integer :: i, j, k + character*8 :: sym + +do k=1,n_irrep + print *, sym_operation(k) + do i=1,mo_tot_num + print '(1000(F8.4,X))', mo_symm(i,:,k), sum(mo_symm(i,:,k)) + enddo + print *, '' +enddo + + print *, 'Molecule is linear: ', molecule_is_linear + print *, 'Has center of inversion: ', molecule_has_center_of_inversion + print *, 'Has S2n improper rotation: ', molecule_has_improper_rotation + print *, 'Symmetry rotation axis: ', sym_rotation_axis(:) + print *, 'Group: '//point_group + print *, 'Symmetry irreps : ', sym_irrep(1:n_irrep) + print *, 'Symmetry operations : ', sym_operation(1:n_irrep) + print *, 'Character table' + do i=1,n_irrep + print *, i, real(character_table(i,:)) + enddo +end diff --git a/devel/symmetry/Symmetry/C1 b/devel/symmetry/Symmetry/C1 new file mode 100644 index 0000000..0cbd30c --- /dev/null +++ b/devel/symmetry/Symmetry/C1 @@ -0,0 +1,10 @@ +Group C1 +n 1 + + Irred Operation + 1 A E + +Table + 1 + 1 1.00000 + diff --git a/devel/symmetry/Symmetry/C10 b/devel/symmetry/Symmetry/C10 new file mode 100644 index 0000000..2fc7900 --- /dev/null +++ b/devel/symmetry/Symmetry/C10 @@ -0,0 +1,20 @@ +Group C10 +n 6 + + Irred Operation + 1 A E + 2 B C10 + 3 E1 C5 + 4 E2 C10^3 + 5 E3 C5^2 + 6 E4 C2 + +Table + 1 2 3 4 5 6 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 + 3 2.00000 1.61800 0.61800 -0.61800 -1.61800 -2.00000 + 4 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 + 5 2.00000 -0.61800 -1.61800 1.61800 0.61800 -2.00000 + 6 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 + diff --git a/devel/symmetry/Symmetry/C10h b/devel/symmetry/Symmetry/C10h new file mode 100644 index 0000000..ca22cc4 --- /dev/null +++ b/devel/symmetry/Symmetry/C10h @@ -0,0 +1,32 @@ +Group C10h +n 12 + + Irred Operation + 1 Ag E + 2 Bg C10 + 3 E1g C5 + 4 E2g C10^3 + 5 E3g C5^2 + 6 E4g C2 + 7 Au i + 8 Bu S10 + 9 E1u S5 + 10 E2u S10^3 + 11 E3u S5^2 + 12 E4u sh + +Table + 1 2 3 4 5 6 7 8 9 10 11 12 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000 + 3 2.00000 1.61800 0.61800 -0.61800 -1.61800 -2.00000 2.00000 -1.61800 -0.61800 0.61800 1.61800 -2.00000 + 4 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 + 5 2.00000 -0.61800 -1.61800 1.61800 0.61800 -2.00000 2.00000 0.61800 1.61800 -1.61800 -0.61800 -2.00000 + 6 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 + 7 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 + 8 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000 -1.00000 1.00000 -1.00000 1.00000 1.00000 + 9 2.00000 1.61800 0.61800 -0.61800 -1.61800 -2.00000 -2.00000 1.61800 0.61800 -0.61800 -1.61800 2.00000 + 10 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 -2.00000 -0.61800 1.61800 1.61800 -0.61800 -2.00000 + 11 2.00000 -0.61800 -1.61800 1.61800 0.61800 -2.00000 -2.00000 -0.61800 -1.61800 1.61800 0.61800 2.00000 + 12 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 -2.00000 1.61800 -0.61800 -0.61800 1.61800 -2.00000 + diff --git a/devel/symmetry/Symmetry/C10v b/devel/symmetry/Symmetry/C10v new file mode 100644 index 0000000..0812f0e --- /dev/null +++ b/devel/symmetry/Symmetry/C10v @@ -0,0 +1,24 @@ +Group C10v +n 8 + + Irred Operation + 1 A1 E + 2 A2 C10 + 3 B1 C5 + 4 B2 C10^3 + 5 E1 C5^2 + 6 E2 C2 + 7 E3 sv + 8 E4 sd + +Table + 1 2 3 4 5 6 7 8 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 + 3 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 + 4 1.00000 -1.00000 1.00000 -1.00000 1.00000 -1.00000 -1.00000 1.00000 + 5 2.00000 1.61800 0.61800 -0.61800 -1.61800 -2.00000 0.00000 0.00000 + 6 2.00000 0.61800 -1.61800 -1.61800 0.61800 2.00000 0.00000 0.00000 + 7 2.00000 -0.61800 -1.61800 1.61800 0.61800 -2.00000 0.00000 0.00000 + 8 2.00000 -1.61800 0.61800 0.61800 -1.61800 2.00000 0.00000 0.00000 + diff --git a/devel/symmetry/Symmetry/C11 b/devel/symmetry/Symmetry/C11 new file mode 100644 index 0000000..bd575dd --- /dev/null +++ b/devel/symmetry/Symmetry/C11 @@ -0,0 +1,20 @@ +Group C11 +n 6 + + Irred Operation + 1 A E + 2 E1 C11 + 3 E2 C11^2 + 4 E3 C11^3 + 5 E4 C11^4 + 6 E5 C11^5 + +Table + 1 2 3 4 5 6 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 2.00000 1.68250 0.83080 -0.28460 -1.30970 -1.91890 + 3 2.00000 0.83080 -1.30970 -1.91890 -0.28460 1.68250 + 4 2.00000 -0.28460 -1.91890 0.83080 1.68250 -1.30970 + 5 2.00000 -1.30970 -0.28460 1.68250 -1.91890 0.83080 + 6 2.00000 -1.91890 1.68250 -1.30970 0.83080 -0.28460 + diff --git a/devel/symmetry/Symmetry/C11h b/devel/symmetry/Symmetry/C11h new file mode 100644 index 0000000..602a24e --- /dev/null +++ b/devel/symmetry/Symmetry/C11h @@ -0,0 +1,32 @@ +Group C11h +n 12 + + Irred Operation + 1 A' E + 2 A" C11 + 3 E1' C11^2 + 4 E1" C11^3 + 5 E2' C11^4 + 6 E2" C11^5 + 7 E3' sh + 8 E3" S11 + 9 E4' S11^3 + 10 E4" S11^5 + 11 E5' S11^7 + 12 E5" S11^9 + +Table + 1 2 3 4 5 6 7 8 9 10 11 12 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 -1.00000 + 3 2.00000 1.68250 0.83080 -0.28460 -1.30970 -1.91890 2.00000 1.68250 -0.28460 -1.91890 -1.30970 0.83080 + 4 2.00000 1.68250 0.83080 -0.28460 -1.30970 -1.91890 -2.00000 -1.68250 0.28460 1.91890 1.30970 -0.83080 + 5 2.00000 0.83080 -1.30970 -1.91890 -0.28460 1.68250 2.00000 0.83080 -1.91890 1.68250 -0.28460 -1.30970 + 6 2.00000 0.83080 -1.30970 -1.91890 -0.28460 1.68250 -2.00000 -0.83080 1.91890 -1.68250 0.28460 1.30970 + 7 2.00000 -0.28460 -1.91890 0.83080 1.68250 -1.30970 2.00000 -0.28460 0.83080 -1.30970 1.68250 -1.91890 + 8 2.00000 -0.28460 -1.91890 0.83080 1.68250 -1.30970 -2.00000 0.28460 -0.83080 1.30970 -1.68250 1.91890 + 9 2.00000 -1.30970 -0.28460 1.68250 -1.91890 0.83080 2.00000 -1.30970 1.68250 0.83080 -1.91890 -0.28460 + 10 2.00000 -1.30970 -0.28460 1.68250 -1.91890 0.83080 -2.00000 1.30970 -1.68250 -0.83080 1.91890 0.28460 + 11 2.00000 -1.91890 1.68250 -1.30970 0.83080 -0.28460 2.00000 -1.91890 -1.30970 -0.28460 0.83080 1.68250 + 12 2.00000 -1.91890 1.68250 -1.30970 0.83080 -0.28460 -2.00000 1.91890 1.30970 0.28460 -0.83080 -1.68250 + diff --git a/devel/symmetry/Symmetry/C11v b/devel/symmetry/Symmetry/C11v new file mode 100644 index 0000000..ed091c6 --- /dev/null +++ b/devel/symmetry/Symmetry/C11v @@ -0,0 +1,22 @@ +Group C11v +n 7 + + Irred Operation + 1 A1 E + 2 A2 C11 + 3 E1 C11^2 + 4 E2 C11^3 + 5 E3 C11^4 + 6 E4 C11^5 + 7 E5 sv + +Table + 1 2 3 4 5 6 7 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 -1.00000 + 3 2.00000 1.68250 0.83080 -0.28460 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-1.84776 -1.41421 -0.76537 0.00000 0.76537 1.41421 1.84776 2.00000 + 5 2.00000 1.66294 0.76537 -0.39018 -1.41421 -1.96157 -1.84776 -1.11114 0.00000 1.11114 1.84776 1.96157 1.41421 0.39018 -0.76537 -1.66294 -2.00000 + 6 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000 1.41421 0.00000 -1.41421 -2.00000 -1.41421 0.00000 1.41421 2.00000 + 7 2.00000 1.11114 -0.76537 -1.96157 -1.41421 0.39018 1.84776 1.66294 0.00000 -1.66294 -1.84776 -0.39018 1.41421 1.96157 0.76537 -1.11114 -2.00000 + 8 2.00000 0.76537 -1.41421 -1.84776 0.00000 1.84776 1.41421 -0.76537 -2.00000 -0.76537 1.41421 1.84776 0.00000 -1.84776 -1.41421 0.76537 2.00000 + 9 2.00000 0.39018 -1.84776 -1.11114 1.41421 1.66294 -0.76537 -1.96157 0.00000 1.96157 0.76537 -1.66294 -1.41421 1.11114 1.84776 -0.39018 -2.00000 + 10 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 0.00000 -2.00000 0.00000 2.00000 + 11 2.00000 -0.39018 -1.84776 1.11114 1.41421 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--git a/devel/symmetry/Symmetry/S4 b/devel/symmetry/Symmetry/S4 new file mode 100644 index 0000000..faabefb --- /dev/null +++ b/devel/symmetry/Symmetry/S4 @@ -0,0 +1,14 @@ +Group S4 +n 3 + + Irred Operation + 1 A E + 2 B S4 + 3 E C2 + +Table + 1 2 3 + 1 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 + 3 2.00000 0.00000 -2.00000 + diff --git a/devel/symmetry/Symmetry/S8 b/devel/symmetry/Symmetry/S8 new file mode 100644 index 0000000..a7a0a0e --- /dev/null +++ b/devel/symmetry/Symmetry/S8 @@ -0,0 +1,18 @@ +Group S8 +n 5 + + Irred Operation + 1 A E + 2 B S8 + 3 E1 C4 + 4 E2 S8^3 + 5 E3 C2 + +Table + 1 2 3 4 5 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 -1.00000 1.00000 -1.00000 1.00000 + 3 2.00000 1.41420 0.00000 -1.41420 -2.00000 + 4 2.00000 0.00000 -2.00000 0.00000 2.00000 + 5 2.00000 -1.41420 0.00000 1.41420 -2.00000 + diff --git a/devel/symmetry/Symmetry/T b/devel/symmetry/Symmetry/T new file mode 100644 index 0000000..660b510 --- /dev/null +++ b/devel/symmetry/Symmetry/T @@ -0,0 +1,14 @@ +Group T +n 3 + + Irred Operation + 1 A E + 2 E C3 + 3 T C2 + +Table + 1 2 3 + 1 1.00000 1.00000 1.00000 + 2 2.00000 -1.00000 2.00000 + 3 3.00000 0.00000 -1.00000 + diff --git a/devel/symmetry/Symmetry/Td b/devel/symmetry/Symmetry/Td new file mode 100644 index 0000000..bb0dbb1 --- /dev/null +++ b/devel/symmetry/Symmetry/Td @@ -0,0 +1,18 @@ +Group Td +n 5 + + Irred Operation + 1 A1 E + 2 A2 C3 + 3 E C2 + 4 T1 S4 + 5 T2 sd + +Table + 1 2 3 4 5 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 1.00000 1.00000 1.00000 -1.00000 -1.00000 + 3 2.00000 -1.00000 2.00000 0.00000 0.00000 + 4 3.00000 0.00000 -1.00000 1.00000 -1.00000 + 5 3.00000 0.00000 -1.00000 -1.00000 1.00000 + diff --git a/devel/symmetry/Symmetry/Th b/devel/symmetry/Symmetry/Th new file mode 100644 index 0000000..0623241 --- /dev/null +++ b/devel/symmetry/Symmetry/Th @@ -0,0 +1,20 @@ +Group Th +n 6 + + Irred Operation + 1 Ag E + 2 Eg C3 + 3 Tg C2 + 4 Au i + 5 Eu S6 + 6 Tu sh + +Table + 1 2 3 4 5 6 + 1 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 + 2 2.00000 -1.00000 2.00000 2.00000 -1.00000 2.00000 + 3 3.00000 0.00000 -1.00000 3.00000 0.00000 -1.00000 + 4 1.00000 1.00000 1.00000 -1.00000 -1.00000 -1.00000 + 5 2.00000 -1.00000 2.00000 -2.00000 1.00000 -2.00000 + 6 3.00000 0.00000 -1.00000 -3.00000 0.00000 1.00000 + diff --git a/devel/symmetry/aos.irp.f b/devel/symmetry/aos.irp.f new file mode 100644 index 0000000..ed746a4 --- /dev/null +++ b/devel/symmetry/aos.irp.f @@ -0,0 +1,131 @@ +BEGIN_PROVIDER [ double precision, sym_box, (3,2) ] + implicit none + BEGIN_DOC + ! Opposite points of the box containing the molecule + END_DOC + integer :: i,xyz + sym_box(:,:) = 0.d0 + do xyz=1,3 + do i=1,nucl_num + sym_box(xyz,1) = min(sym_box(xyz,1), nucl_coord_sym(i,xyz)) + sym_box(xyz,2) = max(sym_box(xyz,2), nucl_coord_sym(i,xyz)) + enddo + enddo + sym_box(:,1) = sym_box(:,1) - 2.d0 + sym_box(:,2) = sym_box(:,2) + 2.d0 +END_PROVIDER + +subroutine generate_sym_coord(n_sym_points,result) + implicit none + integer, intent(in) :: n_sym_points + double precision, intent(out) :: result(3,n_sym_points) + BEGIN_DOC + ! xyz coordinates of points to check the symmetry, drawn uniformly in the molecular box. + END_DOC + integer :: i, iop + + double precision, external :: halton_ranf + do i=1,n_sym_points,n_irrep + result(1,i) = sym_box(1,1) + halton_ranf(1) * (sym_box(1,2)-sym_box(1,1)) + result(2,i) = sym_box(1,1) + halton_ranf(2) * (sym_box(2,2)-sym_box(2,1)) + result(3,i) = sym_box(1,1) + halton_ranf(3) * (sym_box(3,2)-sym_box(3,1)) + do iop=2,n_irrep + if (iop-1+i > n_sym_points) exit + call dgemm('N','N',3,1,3,1.d0,sym_transformation_matrices(1,1,iop), & + size(sym_transformation_matrices,1),& + result(1,i),size(result,1),0.d0,result(1,i+iop-1),size(result,1)) + enddo + enddo + +end + + +subroutine compute_sym_ao_values(sym_points, n_sym_points, result) + implicit none + BEGIN_DOC + ! Values of the AO symmetry functions + END_DOC + integer, intent(in) :: n_sym_points + double precision, intent(in) :: sym_points(3,n_sym_points) + double precision, intent(out) :: result(n_sym_points, ao_num) + integer :: i, j + double precision :: point(3) + double precision :: x, y, z + double precision :: x2, y2, z2 + integer :: k + + result (:,:) = 0.d0 + do j=1,ao_num + do i=1,n_sym_points + call point_to_input_orientation(sym_points(:,i), point) + x = point(1) - nucl_coord_transp(1,ao_nucl(j)) + y = point(2) - nucl_coord_transp(2,ao_nucl(j)) + z = point(3) - nucl_coord_transp(3,ao_nucl(j)) + x2 = x*x + y*y + z*z + result(i,j) = 0.d0 + do k=1,ao_prim_num(j) + result(i,j) += ao_coef_normalized_ordered_transp(k,j)*exp(-ao_expo_ordered_transp(k,j)*x2) + enddo + x = x**ao_power(j,1) + y = y**ao_power(j,2) + z = z**ao_power(j,3) + result(i,j) = x*y*z*result(i,j) + enddo + enddo + +end + +subroutine compute_sym_mo_values(sym_points, n_sym_points, result) + implicit none + BEGIN_DOC + ! Values of the MO symmetry functions + END_DOC + integer, intent(in) :: n_sym_points + double precision, intent(in) :: sym_points(3,n_sym_points) + double precision, intent(out) :: result(n_sym_points, mo_tot_num) + + double precision, allocatable :: tmp(:,:) + allocate(tmp(n_sym_points,ao_num)) + call compute_sym_ao_values(sym_points,n_sym_points,tmp) + call dgemm('N','N',n_sym_points,mo_tot_num,ao_num, & + 1.d0, tmp,size(tmp,1), mo_coef, size(mo_coef,1), & + 0.d0, result,size(result,1)) + deallocate(tmp) +end + + +subroutine compute_sym_det_values(sym_points, n_sym_points, result) + use bitmasks + implicit none + BEGIN_DOC + ! Values of the determinant symmetry functions + END_DOC + integer, intent(in) :: n_sym_points + double precision, intent(in) :: sym_points(3,n_sym_points) + double precision, intent(out) :: result(n_sym_points, N_det) + + integer :: list(N_int*bit_kind_size,2) + integer :: n_elements(2) + + integer :: i, j, imo + + double precision, allocatable :: tmp(:,:) + + allocate(tmp(n_sym_points,mo_tot_num)) + call compute_sym_mo_values(sym_points, n_sym_points, tmp) + + result = 1.d0 + do i=1,N_det + call bitstring_to_list_ab(psi_det(1,1,i), list, n_elements, N_int) + do j=1,n_elements(1) + imo = list(j,1) + result(:,i) *= tmp(:,imo) + enddo + do j=1,n_elements(2) + imo = list(j,2) + result(:,i) *= tmp(:,imo) + enddo + enddo + + deallocate(tmp) +end diff --git a/devel/symmetry/find_sym.irp.f b/devel/symmetry/find_sym.irp.f new file mode 100644 index 0000000..d440279 --- /dev/null +++ b/devel/symmetry/find_sym.irp.f @@ -0,0 +1,348 @@ +BEGIN_PROVIDER [ logical, molecule_is_linear ] + implicit none + BEGIN_DOC + ! True if the molecule is linear + END_DOC + molecule_is_linear = (minval(inertia_tensor_eigenvalues) < 1.d-5) +END_PROVIDER + + +BEGIN_PROVIDER [ integer, sym_rotation_axis, (3) ] + implicit none + BEGIN_DOC + ! Order of the rotation axis + END_DOC + include 'constants.include.F' + + integer :: i,j,k + double precision :: point(3), point2(3) + logical :: found + double precision, external :: u_dot_u + integer :: iorder, iaxis + + do iaxis=1,3 + do iorder=12,2,-1 + sym_rotation_axis(iaxis) = iorder + do i=1,nucl_num + found = .False. + call sym_apply_rotation(dble(iorder),iaxis,nucl_coord_sym_transp(1,i),point) + do j=1,nucl_num + if (nucl_charge(i) /= nucl_charge(j)) cycle + point2(:) = nucl_coord_sym_transp(:,j) - point(:) + if (u_dot_u(point2,3) < 1.d-5) then + found = .True. + exit + endif + enddo + if (.not.found) then + sym_rotation_axis(iaxis) = 1 + exit + endif + enddo + if (sym_rotation_axis(iaxis) /= 1) then + exit + endif + enddo + enddo + +END_PROVIDER + + BEGIN_PROVIDER [ integer, molecule_principal_axis ] +&BEGIN_PROVIDER [ integer, molecule_secondary_axis ] +&BEGIN_PROVIDER [ integer, molecule_ternary_axis ] +&BEGIN_PROVIDER [ logical, molecule_has_secondary_c2_rotation ] + implicit none + BEGIN_DOC +! Which axis is the Z axis + END_DOC + molecule_principal_axis = maxloc(sym_rotation_axis,1) + if (molecule_principal_axis == 1) then + if (sym_rotation_axis(2) > sym_rotation_axis(3)) then + molecule_secondary_axis = 2 + molecule_ternary_axis = 3 + else + molecule_secondary_axis = 3 + molecule_ternary_axis = 2 + endif + else if (molecule_principal_axis == 2) then + if (sym_rotation_axis(1) > sym_rotation_axis(3)) then + molecule_secondary_axis = 1 + molecule_ternary_axis = 3 + else + molecule_secondary_axis = 3 + molecule_ternary_axis = 1 + endif + else if (molecule_principal_axis == 3) then + if (sym_rotation_axis(1) > sym_rotation_axis(2)) then + molecule_secondary_axis = 1 + molecule_ternary_axis = 2 + else + molecule_secondary_axis = 2 + molecule_ternary_axis = 1 + endif + endif + + if (molecule_principal_axis == 1) then + molecule_has_secondary_c2_rotation = (sym_rotation_axis(2)==2) .or. (sym_rotation_axis(3)==2) + else if (molecule_principal_axis == 2) then + molecule_has_secondary_c2_rotation = (sym_rotation_axis(1)==2) .or. (sym_rotation_axis(3)==2) + else if (molecule_principal_axis == 3) then + molecule_has_secondary_c2_rotation = (sym_rotation_axis(1)==2) .or. (sym_rotation_axis(2)==2) + endif + + if (molecule_has_secondary_c2_rotation) then + integer :: swap + if ( (sym_rotation_axis(molecule_secondary_axis) /= 2).and. & + (sym_rotation_axis(molecule_ternary_axis) == 2) ) then + swap = molecule_secondary_axis + molecule_secondary_axis = molecule_ternary_axis + molecule_ternary_axis = swap + endif + endif + +END_PROVIDER + + + +BEGIN_PROVIDER [ logical, molecule_has_improper_rotation ] + implicit none + BEGIN_DOC + ! Order of the rotation axis + END_DOC + include 'constants.include.F' + + integer :: i,j,k + double precision :: point(3), point2(3) + logical :: found + double precision, external :: u_dot_u + integer :: iorder, iaxis + iaxis=molecule_principal_axis + iorder = 2*sym_rotation_axis(iaxis) + molecule_has_improper_rotation = .True. + do i=1,nucl_num + found = .False. + call sym_apply_improper_rotation(dble(iorder),iaxis,nucl_coord_sym_transp(1,i),point) + do j=1,nucl_num + if (nucl_charge(i) /= nucl_charge(j)) cycle + point2(:) = nucl_coord_sym_transp(:,j) - point(:) + if (u_dot_u(point2,3) < 1.d-5) then + found = .True. + exit + endif + enddo + if (.not.found) then + molecule_has_improper_rotation = .False. + exit + endif + enddo + +END_PROVIDER + +BEGIN_PROVIDER [ logical, molecule_has_center_of_inversion ] + implicit none + BEGIN_DOC + ! If true, there is a center of inversion in the WF + END_DOC + molecule_has_center_of_inversion = .True. + integer :: i,j,k + double precision :: point(3) + logical :: found + double precision, external :: u_dot_u + do i=1,nucl_num + found = .False. + do j=1,nucl_num + if (nucl_charge(i) /= nucl_charge(j)) cycle + point(:) = nucl_coord_sym_transp(:,i) + nucl_coord_sym_transp(:,j) + if (u_dot_u(point,3) < 1.d-5) then + found = .True. + exit + endif + enddo + if (.not.found) then + molecule_has_center_of_inversion = .False. + exit + endif + enddo + +END_PROVIDER + + +BEGIN_PROVIDER [ logical, molecule_has_sigma_plane, (3) ] + implicit none + BEGIN_DOC + ! If true, there is a symmetry plane perpendicular to the main axis + END_DOC + integer :: i,j,k + double precision :: point(3), point2(3) + logical :: found + double precision, external :: u_dot_u + integer :: iaxis + do iaxis=1,3 + molecule_has_sigma_plane(iaxis) = .True. + do i=1,nucl_num + found = .False. + point(:) = nucl_coord_sym_transp(:,i) + point(iaxis) = -point(iaxis) + do j=1,nucl_num + if (nucl_charge(i) /= nucl_charge(j)) cycle + point2(:) = nucl_coord_sym_transp(:,j) - point(:) + if (u_dot_u(point2,3) < 1.d-5) then + found = .True. + exit + endif + enddo + if (.not.found) then + molecule_has_sigma_plane(iaxis) = .False. + exit + endif + enddo + enddo + +END_PROVIDER + +BEGIN_PROVIDER [ character*16, point_group ] + implicit none + BEGIN_DOC +! Point group of the molecule + END_DOC + + character*2, save :: i_to_a(24) = (/ '1 ', '2 ', '3 ', '4 ', '5 ', '6 ', '7 ', '8 ', '9 ', & + '10', '11', '12', '13', '14', '15', '16', '17', '18', '19', '20', & + '21', '22', '23', '24' /) + point_group = 'C1' + if (molecule_is_linear) then + if (molecule_has_center_of_inversion) then + point_group = 'Dinfh' + else + point_group = 'Cinfv' + endif + else + if (maxval(sym_rotation_axis) == 1) then + if (molecule_has_sigma_plane(1).or.molecule_has_sigma_plane(2).or.& + molecule_has_sigma_plane(3) ) then + point_group = 'Cs' + else + if (molecule_has_center_of_inversion) then + point_group = 'Ci' + endif + endif + else + if (molecule_has_secondary_c2_rotation) then + if (molecule_has_sigma_plane(molecule_principal_axis)) then + point_group = 'D'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'h' + else + if (molecule_has_sigma_plane(molecule_secondary_axis)) then + point_group = 'D'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'d' + else + if (molecule_has_sigma_plane(molecule_ternary_axis)) then + point_group = 'D'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'d' + else + if ( (sym_rotation_axis(1) == 2).and. & + (sym_rotation_axis(2) == 2).and. & + (sym_rotation_axis(3) == 2).and. & + (inertia_tensor_eigenvalues(1) == inertia_tensor_eigenvalues(2)).and. & + (inertia_tensor_eigenvalues(1) == inertia_tensor_eigenvalues(3)) ) then + point_group = 'Td' + else + point_group = 'D'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis))) + endif + endif + endif + endif + else + if (molecule_has_sigma_plane(molecule_principal_axis)) then + point_group = 'C'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'h' + else + if (molecule_has_sigma_plane(molecule_secondary_axis)) then + point_group = 'C'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'v' + else + if (molecule_has_sigma_plane(molecule_ternary_axis)) then + point_group = 'C'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis)))//'v' + else + if (molecule_has_improper_rotation) then + point_group = 'S'//trim(i_to_a(2*sym_rotation_axis(molecule_principal_axis))) + else + point_group = 'C'//trim(i_to_a(sym_rotation_axis(molecule_principal_axis))) + endif + endif + endif + endif + endif + endif + endif +END_PROVIDER + + + +BEGIN_PROVIDER [ integer, n_irrep ] + implicit none + BEGIN_DOC + ! Number of Irreducible representations + END_DOC + integer :: iunit, n, i + character*(256) :: qproot, buffer + integer, external :: getUnitAndOpen + call getenv('QP_ROOT',qproot) + iunit = getUnitAndOpen(trim(qproot)//'/data/Symmetry/'//trim(point_group),'r') + read(iunit,*) ! 1st line + read(iunit,*) buffer, n_irrep + close(iunit) +END_PROVIDER + + BEGIN_PROVIDER [ character*8, sym_irrep, (n_irrep) ] +&BEGIN_PROVIDER [ character*8, sym_operation, (n_irrep) ] +&BEGIN_PROVIDER [ double precision, character_table, (n_irrep,n_irrep) ] + implicit none + BEGIN_DOC + ! Irreducible representation labels, labels of symmetry operations and + ! Character table : columns are sym operations and lines are Irreps + END_DOC + integer :: iunit, n, i + character*(256) :: qproot, buffer + integer, external :: getUnitAndOpen + call getenv('QP_ROOT',qproot) + iunit = getUnitAndOpen(trim(qproot)//'/data/Symmetry/'//trim(point_group),'r') + buffer = '' + read(iunit,*) ! 1st line + read(iunit,*) buffer, n + read(iunit,*) ! empty line + read(iunit,*) ! Irred Operation + do i=1,n + read(iunit,*) buffer, sym_irrep(i), sym_operation(i) + enddo + read(iunit,*) ! empty line + read(iunit,*) ! Table + read(iunit,*) ! 1 2 3 ... + do i=1,n + read(iunit,*) buffer, character_table(i,1:n) + enddo + close(iunit) +END_PROVIDER + + +BEGIN_PROVIDER [ integer, mo_sym, (mo_tot_num) ] + implicit none + BEGIN_DOC + ! Symmetry operations applied on MOs + END_DOC + + double precision, allocatable :: sym_points(:,:), ref_points(:,:) + double precision, allocatable :: val(:,:,:) + integer :: iangle, n_sym_points + double precision :: angle + integer :: iop, imo, ipoint, l, i + double precision :: sym_operations_on_mos(mo_tot_num) + logical :: possible_irrep(n_irrep,mo_tot_num) + + do imo=1,mo_tot_num + print *, 'MO ', imo + do i=1,n_irrep + if (possible_irrep(i,imo)) then + print *, sym_irrep(i) + endif + enddo + print *, '' + enddo + +END_PROVIDER + diff --git a/devel/symmetry/nuclei.irp.f b/devel/symmetry/nuclei.irp.f new file mode 100644 index 0000000..405b529 --- /dev/null +++ b/devel/symmetry/nuclei.irp.f @@ -0,0 +1,122 @@ +subroutine point_to_standard_orientation(point_in,point_out) + implicit none + double precision, intent(in) :: point_in(3) + double precision, intent(out) :: point_out(3) + BEGIN_DOC + ! Returns the coordinates of a point in the standard orientation + END_DOC + double precision :: point_tmp(3) + + point_tmp(1) = point_in(1) - center_of_mass(1) + point_tmp(2) = point_in(2) - center_of_mass(2) + point_tmp(3) = point_in(3) - center_of_mass(3) + + point_out(1) = point_tmp(1)*inertia_tensor_eigenvectors(1,1) + & + point_tmp(2)*inertia_tensor_eigenvectors(2,1) + & + point_tmp(3)*inertia_tensor_eigenvectors(3,1) + + point_out(2) = point_tmp(1)*inertia_tensor_eigenvectors(1,2) + & + point_tmp(2)*inertia_tensor_eigenvectors(2,2) + & + point_tmp(3)*inertia_tensor_eigenvectors(3,2) + + point_out(3) = point_tmp(1)*inertia_tensor_eigenvectors(1,3) + & + point_tmp(2)*inertia_tensor_eigenvectors(2,3) + & + point_tmp(3)*inertia_tensor_eigenvectors(3,3) + +end + +subroutine point_to_input_orientation(point_in,point_out) + implicit none + double precision, intent(in) :: point_in(3) + double precision, intent(out) :: point_out(3) + BEGIN_DOC + ! Returns the coordinates of a point in the input orientation + END_DOC + double precision :: point_tmp(3) + + point_tmp(1) = point_in(1)*inertia_tensor_eigenvectors(1,1) + & + point_in(2)*inertia_tensor_eigenvectors(1,2) + & + point_in(3)*inertia_tensor_eigenvectors(1,3) + + point_tmp(2) = point_in(1)*inertia_tensor_eigenvectors(2,1) + & + point_in(2)*inertia_tensor_eigenvectors(2,2) + & + point_in(3)*inertia_tensor_eigenvectors(2,3) + + point_tmp(3) = point_in(1)*inertia_tensor_eigenvectors(3,1) + & + point_in(2)*inertia_tensor_eigenvectors(3,2) + & + point_in(3)*inertia_tensor_eigenvectors(3,3) + + point_out(1) = point_tmp(1) + center_of_mass(1) + point_out(2) = point_tmp(2) + center_of_mass(2) + point_out(3) = point_tmp(3) + center_of_mass(3) + +end + +BEGIN_PROVIDER [ double precision, nucl_coord_sym, (nucl_num,3) ] + implicit none + + BEGIN_DOC + ! Nuclear coordinates in standard orientation + END_DOC + + if (mpi_master) then + integer :: i + do i=1,nucl_num + call point_to_standard_orientation(nucl_coord(i,:), nucl_coord_sym(i,:)) + enddo + + character*(64), parameter :: f = '(A16, 4(1X,F12.6))' + character*(64), parameter :: ft= '(A16, 4(1X,A12 ))' + double precision, parameter :: a0= 0.529177249d0 + + call write_time(6) + write(6,'(A)') '' + write(6,'(A)') 'Nuclear Coordinates in standard orientation (Angstroms)' + write(6,'(A)') '=======================================================' + write(6,'(A)') '' + write(6,ft) & + '================','============','============','============','============' + write(6,*) & + ' Atom Charge X Y Z ' + write(6,ft) & + '================','============','============','============','============' + do i=1,nucl_num + write(6,f) nucl_label(i), nucl_charge(i), & + nucl_coord_sym(i,1)*a0, & + nucl_coord_sym(i,2)*a0, & + nucl_coord_sym(i,3)*a0 + enddo + write(6,ft) & + '================','============','============','============','============' + write(6,'(A)') '' + + endif + + IRP_IF MPI + include 'mpif.h' + integer :: ierr + call MPI_BCAST( nucl_coord_sym, 3*nucl_num, MPI_DOUBLE_PRECISION, 0, MPI_COMM_WORLD, ierr) + if (ierr /= MPI_SUCCESS) then + stop 'Unable to read nucl_coord_sym with MPI' + endif + IRP_ENDIF + +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, nucl_coord_sym_transp, (3,nucl_num) ] + implicit none + BEGIN_DOC + ! Transposed array of nucl_coord + END_DOC + integer :: i, k + nucl_coord_sym_transp = 0.d0 + + do i=1,nucl_num + nucl_coord_sym_transp(1,i) = nucl_coord_sym(i,1) + nucl_coord_sym_transp(2,i) = nucl_coord_sym(i,2) + nucl_coord_sym_transp(3,i) = nucl_coord_sym(i,3) + enddo +END_PROVIDER + + diff --git a/devel/symmetry/quasiMC.irp.f b/devel/symmetry/quasiMC.irp.f new file mode 100644 index 0000000..2076878 --- /dev/null +++ b/devel/symmetry/quasiMC.irp.f @@ -0,0 +1,46 @@ +BEGIN_PROVIDER [ double precision, halton_seed, (3) ] + implicit none + BEGIN_DOC + ! Seed of the quasi Monte Carlo sequence generator + END_DOC + + halton_seed(:) = 1.d0 +END_PROVIDER + +BEGIN_PROVIDER [ double precision, halton_base, (3) ] + implicit none + BEGIN_DOC + ! Base of the quasi Monte Carlo sequence generator + END_DOC + + halton_base(1) = 2.d0 + halton_base(2) = 3.d0 + halton_base(3) = 5.d0 +END_PROVIDER + +double precision function halton_ranf(axis) + implicit none + integer, intent(in) :: axis + +!call random_number(halton_ranf) +!return + ASSERT (axis > 0) + ASSERT (axis <= 3) + + double precision :: l_seed + l_seed = halton_seed(axis) + halton_seed(axis) += 1_8 + + halton_ranf = 0.d0 + + double precision :: base_inv, base_inv0 + base_inv = 1.d0/halton_base(axis) + base_inv0 = 1.d0/halton_base(axis) + + do while (l_seed > 0.d0) + halton_ranf = halton_ranf + dble(mod(int(l_seed),int(halton_base(axis)))) * base_inv + base_inv *= base_inv0 + l_seed *= base_inv0 + enddo +end + diff --git a/devel/symmetry/sym_operation.irp.f b/devel/symmetry/sym_operation.irp.f new file mode 100644 index 0000000..ccf72ec --- /dev/null +++ b/devel/symmetry/sym_operation.irp.f @@ -0,0 +1,70 @@ +subroutine sym_apply_inversion(point_in, point_out) + implicit none + double precision, intent(in) :: point_in(3) + double precision, intent(out) :: point_out(3) + point_out(:) = -point_in(:) +end + +subroutine sym_apply_reflexion(iaxis,point_in,point_out) + implicit none + integer, intent(in) :: iaxis + double precision, intent(in) :: point_in(3) + double precision, intent(out) :: point_out(3) + point_out(:) = point_in(:) + point_out(iaxis) = -point_in(iaxis) + +end + +subroutine sym_apply_diagonal_reflexion(angle,iaxis,point_in,point_out) + implicit none + integer, intent(in) :: iaxis + double precision, intent(in) :: point_in(3), angle + double precision, intent(out) :: point_out(3) + double precision :: point_tmp1(3), point_tmp2(3) + integer :: iaxis2 + iaxis2 = mod(iaxis,3)+1 +! iaxis2 = mod(iaxis2,3)+1 + call sym_apply_rotation(-angle,iaxis,point_in,point_tmp1) + call sym_apply_reflexion(iaxis2,point_tmp1,point_tmp2) + call sym_apply_rotation(angle,iaxis,point_tmp2,point_out) +end + +subroutine sym_apply_rotation(angle,iaxis,point_in,point_out) + implicit none + double precision, intent(in) :: angle + integer, intent(in) :: iaxis + double precision, intent(in) :: point_in(3) + double precision, intent(out) :: point_out(3) + double precision :: theta, sin_t, cos_t + double precision, parameter :: pi = dacos(-1.d0) + theta = 2.d0*pi/angle + sin_t = dsin(theta) + cos_t = dcos(theta) + if (iaxis==1) then + point_out(1) = point_in(1) + point_out(2) = point_in(2)*cos_t - point_in(3)*sin_t + point_out(3) = point_in(2)*sin_t + point_in(3)*cos_t + else if (iaxis==2) then + point_out(1) = point_in(1)*cos_t - point_in(3)*sin_t + point_out(2) = point_in(2) + point_out(3) = point_in(1)*sin_t + point_in(3)*cos_t + endif + if (iaxis==3) then + point_out(1) = point_in(1)*cos_t - point_in(2)*sin_t + point_out(2) = point_in(1)*sin_t + point_in(2)*cos_t + point_out(3) = point_in(3) + endif +end + +subroutine sym_apply_improper_rotation(angle,iaxis,point_in,point_out) + implicit none + double precision, intent(in) :: angle + integer, intent(in) :: iaxis + double precision, intent(in) :: point_in(3) + double precision, intent(out) :: point_out(3) + double precision :: point_tmp(3) + call sym_apply_rotation(angle,iaxis,point_in,point_tmp) + call sym_apply_reflexion(iaxis,point_tmp,point_out) +end + + diff --git a/devel/symmetry/symmetry.irp.f b/devel/symmetry/symmetry.irp.f new file mode 100644 index 0000000..4f5e02f --- /dev/null +++ b/devel/symmetry/symmetry.irp.f @@ -0,0 +1,189 @@ +BEGIN_PROVIDER [ double precision, sym_transformation_matrices, (3,3,n_irrep) ] + implicit none + BEGIN_DOC + ! Transformation matrices for the symmetry operations + END_DOC + integer :: iop, iangle, iaxis, iaxis2, l + double precision :: angle, point_tmp1(3), point_tmp2(3), A(3,3) + sym_transformation_matrices = 0.d0 + do iop=1,n_irrep + if (sym_operation(iop) == 'E') then + sym_transformation_matrices(1,1,iop) = 1.d0 + sym_transformation_matrices(2,2,iop) = 1.d0 + sym_transformation_matrices(3,3,iop) = 1.d0 + else if (sym_operation(iop) == 'i') then + sym_transformation_matrices(1,1,iop) = -1.d0 + sym_transformation_matrices(2,2,iop) = -1.d0 + sym_transformation_matrices(3,3,iop) = -1.d0 + else if (sym_operation(iop) == 'sh') then + sym_transformation_matrices(1,1,iop) = 1.d0 + sym_transformation_matrices(2,2,iop) = 1.d0 + sym_transformation_matrices(3,3,iop) = 1.d0 + iaxis = molecule_principal_axis + sym_transformation_matrices(iaxis,iaxis,iop) = -1.d0 + else if (sym_operation(iop) == 's') then + sym_transformation_matrices(1,1,iop) = 1.d0 + sym_transformation_matrices(2,2,iop) = 1.d0 + sym_transformation_matrices(3,3,iop) = 1.d0 + iaxis = molecule_principal_axis + sym_transformation_matrices(iaxis,iaxis,iop) = -1.d0 + else if (sym_operation(iop) == 'sv') then + sym_transformation_matrices(1,1,iop) = 1.d0 + sym_transformation_matrices(2,2,iop) = 1.d0 + sym_transformation_matrices(3,3,iop) = 1.d0 + iaxis = molecule_ternary_axis + sym_transformation_matrices(iaxis,iaxis,iop) = -1.d0 + else if (sym_operation(iop) == 'sd') then + angle = dble(maxval(sym_rotation_axis)) + sym_transformation_matrices(1,1,iop) = 1.d0 + sym_transformation_matrices(2,2,iop) = 1.d0 + sym_transformation_matrices(3,3,iop) = 1.d0 + iaxis = molecule_principal_axis + iaxis2 = molecule_secondary_axis + call sym_apply_rotation(-angle,iaxis,sym_transformation_matrices(1,1,iop),point_tmp1) + call sym_apply_reflexion(iaxis2,point_tmp1,point_tmp2) + call sym_apply_rotation(angle,iaxis,point_tmp2,sym_transformation_matrices(1,1,iop)) + call sym_apply_rotation(-angle,iaxis,sym_transformation_matrices(1,2,iop),point_tmp1) + call sym_apply_reflexion(iaxis2,point_tmp1,point_tmp2) + call sym_apply_rotation(angle,iaxis,point_tmp2,sym_transformation_matrices(1,2,iop)) + call sym_apply_rotation(-angle,iaxis,sym_transformation_matrices(1,3,iop),point_tmp1) + call sym_apply_reflexion(iaxis2,point_tmp1,point_tmp2) + call sym_apply_rotation(angle,iaxis,point_tmp2,sym_transformation_matrices(1,3,iop)) + else if (sym_operation(iop) == 'C2''') then + angle = 2.d0 + sym_transformation_matrices(1,1,iop) = 1.d0 + sym_transformation_matrices(2,2,iop) = 1.d0 + sym_transformation_matrices(3,3,iop) = 1.d0 + iaxis = molecule_secondary_axis + call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,1,iop),point_tmp1) + sym_transformation_matrices(1:3,1,iop) = point_tmp1(1:3) + call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,2,iop),point_tmp1) + sym_transformation_matrices(1:3,2,iop) = point_tmp1(1:3) + call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,3,iop),point_tmp1) + sym_transformation_matrices(1:3,3,iop) = point_tmp1(1:3) + else if (sym_operation(iop) == 'C2"') then + angle = 2.d0 + sym_transformation_matrices(1,1,iop) = 1.d0 + sym_transformation_matrices(2,2,iop) = 1.d0 + sym_transformation_matrices(3,3,iop) = 1.d0 + iaxis = molecule_ternary_axis + call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,1,iop),point_tmp1) + sym_transformation_matrices(1:3,1,iop) = point_tmp1(1:3) + call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,2,iop),point_tmp1) + sym_transformation_matrices(1:3,2,iop) = point_tmp1(1:3) + call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,3,iop),point_tmp1) + sym_transformation_matrices(1:3,3,iop) = point_tmp1(1:3) + else + do l=2,len(sym_operation(iop)) + if (sym_operation(iop)(l:l) == '^') exit + enddo + read(sym_operation(iop)(2:l-1), *) iangle + if (l == len(sym_operation(iop))+1) then + l=1 + else + read(sym_operation(iop)(l+1:), *, err=10, end=10) l + 10 continue + endif + angle = dble(iangle)/(dble(l)) + if (sym_operation(iop)(1:1) == 'C') then + sym_transformation_matrices(1,1,iop) = 1.d0 + sym_transformation_matrices(2,2,iop) = 1.d0 + sym_transformation_matrices(3,3,iop) = 1.d0 + iaxis = molecule_principal_axis + call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,1,iop),point_tmp1) + sym_transformation_matrices(1:3,1,iop) = point_tmp1(1:3) + call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,2,iop),point_tmp1) + sym_transformation_matrices(1:3,2,iop) = point_tmp1(1:3) + call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,3,iop),point_tmp1) + sym_transformation_matrices(1:3,3,iop) = point_tmp1(1:3) + else if (sym_operation(iop)(1:1) == 'S') then + sym_transformation_matrices(1,1,iop) = 1.d0 + sym_transformation_matrices(2,2,iop) = 1.d0 + sym_transformation_matrices(3,3,iop) = 1.d0 + iaxis = molecule_principal_axis + call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,1,iop),point_tmp1) + call sym_apply_reflexion(iaxis,point_tmp1,point_tmp2) + sym_transformation_matrices(1:3,1,iop) = point_tmp2(1:3) + call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,2,iop),point_tmp1) + call sym_apply_reflexion(iaxis,point_tmp1,point_tmp2) + sym_transformation_matrices(1:3,2,iop) = point_tmp2(1:3) + call sym_apply_rotation(angle,iaxis,sym_transformation_matrices(1,3,iop),point_tmp1) + call sym_apply_reflexion(iaxis,point_tmp1,point_tmp2) + sym_transformation_matrices(1:3,3,iop) = point_tmp2(1:3) + endif + endif + + enddo +END_PROVIDER + +BEGIN_PROVIDER [ double precision, ao_symm, (ao_num,ao_num,n_irrep) ] + implicit none + BEGIN_DOC + ! where O is a symmetry operation + END_DOC + + double precision, allocatable :: sym_points(:,:), ref_points(:,:) + double precision, allocatable :: val(:,:,:) + integer :: iangle, n_sym_points + integer :: iop, i,j,k + + + n_sym_points = 100000*n_irrep + double precision :: f + + allocate(val(n_sym_points,ao_num,2), sym_points(3,n_sym_points), ref_points(3,n_sym_points)) + call generate_sym_coord(n_sym_points,ref_points) + ! + call compute_sym_ao_values(ref_points, n_sym_points, val(1,1,1)) + + ! + f = 1.d0/(dble(n_sym_points)) + do iop=1,n_irrep + call dgemm('N','N',3,n_sym_points,3,1.d0,sym_transformation_matrices(1,1,iop), & + size(sym_transformation_matrices,1),& + ref_points,size(ref_points,1),0.d0,sym_points,size(sym_points,1)) + call compute_sym_ao_values(sym_points, n_sym_points, val(1,1,2)) + do i=1,ao_num + do j=1,i + ao_symm(i,j,iop) = 0.d0 + do k=1,n_sym_points + ao_symm(i,j,iop) = ao_symm(i,j,iop) + val(k,i,1)*val(k,j,2) + enddo + ao_symm(i,j,iop) = ao_symm(i,j,iop) * f + enddo + enddo + enddo + + do iop=2,n_irrep + do i=1,ao_num + do j=1,i + f = 1.d0/dsqrt(ao_symm(i,i,1)*ao_symm(j,j,1)) + ao_symm(i,j,iop) = ao_symm(i,j,iop)*f + ao_symm(j,i,iop) = ao_symm(i,j,iop) + enddo + enddo + enddo + do i=1,ao_num + do j=1,i-1 + f = 1.d0/dsqrt(ao_symm(i,i,1)*ao_symm(j,j,1)) + ao_symm(i,j,1) = ao_symm(i,j,1)*f + ao_symm(j,i,1) = ao_symm(i,j,1) + enddo + enddo + do i=1,ao_num + ao_symm(i,i,1) = 1.d0 + enddo +END_PROVIDER + +BEGIN_PROVIDER [ double precision, mo_symm, (mo_tot_num,mo_tot_num,n_irrep) ] + implicit none + BEGIN_DOC + ! where O is a symmetry operation + END_DOC + + integer :: iop + do iop=1,n_irrep + call ao_to_mo(ao_symm(1,1,iop),size(ao_symm,1),mo_symm(1,1,iop),size(mo_symm,1)) + enddo +END_PROVIDER + diff --git a/devel/trexio/EZFIO.cfg b/devel/trexio/EZFIO.cfg new file mode 100644 index 0000000..9da5e95 --- /dev/null +++ b/devel/trexio/EZFIO.cfg @@ -0,0 +1,12 @@ +[backend] +type: integer +doc: Back-end used in TREXIO. 0: HDF5, 1:Text +interface: ezfio, ocaml, provider +default: 0 + +[trexio_file] +type: character*(256) +doc: Name of the exported TREXIO file +interface: ezfio, ocaml, provider +default: None + diff --git a/devel/trexio/LIB b/devel/trexio/LIB new file mode 100644 index 0000000..f00d288 --- /dev/null +++ b/devel/trexio/LIB @@ -0,0 +1,2 @@ +-L/home/scemama/TREX/trexio/_install/lib -ltrexio + diff --git a/devel/trexio/NEED b/devel/trexio/NEED new file mode 100644 index 0000000..0a886cf --- /dev/null +++ b/devel/trexio/NEED @@ -0,0 +1,6 @@ +ezfio_files +determinants +mo_one_e_ints +mo_two_e_ints +ao_two_e_ints +ao_one_e_ints diff --git a/devel/trexio/README.rst b/devel/trexio/README.rst new file mode 100644 index 0000000..5f1ba3b --- /dev/null +++ b/devel/trexio/README.rst @@ -0,0 +1,4 @@ +====== +trexio +====== + diff --git a/devel/trexio/export_trexio.irp.f b/devel/trexio/export_trexio.irp.f new file mode 100644 index 0000000..6f6f758 --- /dev/null +++ b/devel/trexio/export_trexio.irp.f @@ -0,0 +1,262 @@ +program export_trexio + use trexio + implicit none + BEGIN_DOC + ! Exports the wave function in TREXIO format + END_DOC + + integer(8) :: f ! TREXIO file handle + integer :: rc + + print *, 'TREXIO file : '//trim(trexio_filename) + print *, '' + + if (backend == 0) then + f = trexio_open(trexio_filename, 'w', TREXIO_HDF5) + else if (backend == 1) then + f = trexio_open(trexio_filename, 'w', TREXIO_TEXT) + endif + if (f == 0) then + print *, 'Unable to open TREXIO file for writing' + stop -1 + endif + +! ------------------------------------------------------------------------------ + +! Electrons +! --------- + + rc = trexio_write_electron_up_num(f, elec_alpha_num) + call check_success(rc) + + rc = trexio_write_electron_dn_num(f, elec_beta_num) + call check_success(rc) + + +! Nuclei +! ------ + + rc = trexio_write_nucleus_num(f, nucl_num) + call check_success(rc) + + rc = trexio_write_nucleus_charge(f, nucl_charge) + call check_success(rc) + + rc = trexio_write_nucleus_coord(f, nucl_coord_transp) + call check_success(rc) + + rc = trexio_write_nucleus_label(f, nucl_label, 32) + call check_success(rc) + + +! Pseudo-potentials +! ----------------- + + double precision, allocatable :: tmp_double(:,:) + integer, allocatable :: tmp_int(:,:) + +! rc = trexio_write_ecp_lmax_plus_1(f, pseudo_lmax+1) +! call check_success(rc) +! +! rc = trexio_write_ecp_z_core(f, nucl_charge_remove) +! call check_success(rc) +! +! rc = trexio_write_ecp_local_num_n_max(f, pseudo_klocmax) +! call check_success(rc) +! +! rc = trexio_write_ecp_local_power(f, pseudo_n_k_transp) +! call check_success(rc) +! +! rc = trexio_write_ecp_local_exponent(f, pseudo_dz_k_transp) +! call check_success(rc) +! +! rc = trexio_write_ecp_local_coef(f, pseudo_v_k_transp) +! call check_success(rc) +! +! rc = trexio_write_ecp_non_local_num_n_max(f, pseudo_kmax) +! call check_success(rc) +! +! rc = trexio_write_ecp_non_local_power(f, pseudo_n_kl_transp) +! call check_success(rc) +! +! rc = trexio_write_ecp_non_local_exponent(f, pseudo_dz_kl_transp) +! call check_success(rc) +! +! rc = trexio_write_ecp_non_local_coef(f, pseudo_v_kl_transp) +! call check_success(rc) + + + +! Basis +! ----- + + rc = trexio_write_basis_type(f, 'Gaussian', len('Gaussian')) + call check_success(rc) + + rc = trexio_write_basis_num(f, shell_num) + call check_success(rc) + + rc = trexio_write_basis_nucleus_shell_num(f, nucleus_shell_num) + call check_success(rc) + + rc = trexio_write_basis_nucleus_index(f, basis_nucleus_index) + call check_success(rc) + + rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom) + call check_success(rc) + + rc = trexio_write_basis_prim_num(f, prim_num) + call check_success(rc) + + rc = trexio_write_basis_shell_prim_num(f, shell_prim_num) + call check_success(rc) + + double precision, allocatable :: factor(:) + allocate(factor(shell_num)) + if (ao_normalized) then + factor(1:shell_num) = shell_normalization_factor(1:shell_num) + else + factor(1:shell_num) = 1.d0 + endif + rc = trexio_write_basis_shell_factor(f, factor) + call check_success(rc) + deallocate(factor) + + rc = trexio_write_basis_shell_prim_index(f, shell_prim_index) + call check_success(rc) + + rc = trexio_write_basis_exponent(f, prim_expo) + call check_success(rc) + + rc = trexio_write_basis_coefficient(f, prim_coef) + call check_success(rc) + + allocate(factor(prim_num)) + if (primitives_normalized) then + factor(1:prim_num) = prim_normalization_factor(1:prim_num) + else + factor(1:prim_num) = 1.d0 + endif + rc = trexio_write_basis_prim_factor(f, factor) + call check_success(rc) + deallocate(factor) + + + +! Atomic orbitals +! --------------- + + rc = trexio_write_ao_num(f, ao_num) + call check_success(rc) + + rc = trexio_write_ao_cartesian(f, 1) + call check_success(rc) + + rc = trexio_write_ao_shell(f, ao_shell) + call check_success(rc) + + integer :: i + allocate(factor(ao_num)) + if (ao_normalized) then + do i=1,ao_num + factor(i) = ao_coef_normalization_factor(i) / shell_normalization_factor( ao_shell(i) ) + enddo + else + factor(:) = 1.d0 + endif + rc = trexio_write_ao_normalization(f, factor) + call check_success(rc) + deallocate(factor) + +! One-e AO integrals +! ------------------ + + rc = trexio_write_ao_1e_int_overlap(f,ao_overlap) + call check_success(rc) + + rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals) + call check_success(rc) + + rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e) + call check_success(rc) + + if (do_pseudo) then + rc = trexio_write_ao_1e_int_ecp_local(f,ao_pseudo_integrals_local) + call check_success(rc) + + rc = trexio_write_ao_1e_int_ecp_non_local(f,ao_pseudo_integrals_non_local) + call check_success(rc) + endif + + rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals) + call check_success(rc) + + +! Molecular orbitals +! ------------------ + +! rc = trexio_write_mo_type(f, mo_label) +! call check_success(rc) + + rc = trexio_write_mo_num(f, mo_num) + call check_success(rc) + + rc = trexio_write_mo_coefficient(f, mo_coef) + call check_success(rc) + + +! One-e MO integrals +! ------------------ + + rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals) + call check_success(rc) + + rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e) + call check_success(rc) + + if (do_pseudo) then + rc = trexio_write_mo_1e_int_ecp_local(f,mo_pseudo_integrals_local) + call check_success(rc) + + rc = trexio_write_mo_1e_int_ecp_non_local(f,mo_pseudo_integrals_non_local) + call check_success(rc) + endif +! + rc = trexio_write_mo_1e_int_core_hamiltonian(f,one_e_dm_mo) + call check_success(rc) + + +! RDM +! ---- + +! rc = trexio_write_rdm_one_e(f,one_e_dm_mo) +! call check_success(rc) +! +! rc = trexio_write_rdm_one_e_up(f,one_e_dm_mo_alpha_average) +! call check_success(rc) +! +! rc = trexio_write_rdm_one_e_dn(f,one_e_dm_mo_beta_average) +! call check_success(rc) + + +! ------------------------------------------------------------------------------ + + rc = trexio_close(f) + call check_success(rc) + +end + + +subroutine check_success(rc) + use trexio + implicit none + integer, intent(in) :: rc + character*(128) :: str + if (rc /= TREXIO_SUCCESS) then + call trexio_string_of_error(rc,str) + print *, 'TREXIO Error: ' //trim(str) + stop -1 + endif +end + +! -*- mode: f90 -*- diff --git a/devel/trexio/trexio_f.f90 b/devel/trexio/trexio_f.f90 new file mode 100644 index 0000000..42153e6 --- /dev/null +++ b/devel/trexio/trexio_f.f90 @@ -0,0 +1,3232 @@ +module trexio + + use, intrinsic :: iso_c_binding + implicit none + + integer, parameter :: trexio_exit_code = 4 + integer, parameter :: trexio_backend = 4 + + integer(trexio_backend), parameter :: TREXIO_HDF5 = 0 + integer(trexio_backend), parameter :: TREXIO_TEXT = 1 +! integer(trexio_backend), parameter :: TREXIO_JSON = 2 + integer(trexio_backend), parameter :: TREXIO_INVALID_BACK_END = 2 + + character(kind=c_char), parameter :: TREXIO_DELIM = c_new_line + +integer(trexio_exit_code), parameter :: TREXIO_FAILURE = -1 +integer(trexio_exit_code), parameter :: TREXIO_SUCCESS = 0 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_1 = 1 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_2 = 2 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_3 = 3 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_4 = 4 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_ARG_5 = 5 +integer(trexio_exit_code), parameter :: TREXIO_END = 6 +integer(trexio_exit_code), parameter :: TREXIO_READONLY = 7 +integer(trexio_exit_code), parameter :: TREXIO_ERRNO = 8 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_ID = 9 +integer(trexio_exit_code), parameter :: TREXIO_ALLOCATION_FAILED = 10 +integer(trexio_exit_code), parameter :: TREXIO_HAS_NOT = 11 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_NUM = 12 +integer(trexio_exit_code), parameter :: TREXIO_NUM_ALREADY_EXISTS = 13 +integer(trexio_exit_code), parameter :: TREXIO_DSET_ALREADY_EXISTS = 14 +integer(trexio_exit_code), parameter :: TREXIO_OPEN_ERROR = 15 +integer(trexio_exit_code), parameter :: TREXIO_LOCK_ERROR = 16 +integer(trexio_exit_code), parameter :: TREXIO_UNLOCK_ERROR = 17 +integer(trexio_exit_code), parameter :: TREXIO_FILE_ERROR = 18 +integer(trexio_exit_code), parameter :: TREXIO_GROUP_READ_ERROR = 19 +integer(trexio_exit_code), parameter :: TREXIO_GROUP_WRITE_ERROR = 20 +integer(trexio_exit_code), parameter :: TREXIO_ELEM_READ_ERROR = 21 +integer(trexio_exit_code), parameter :: TREXIO_ELEM_WRITE_ERROR = 22 +integer(trexio_exit_code), parameter :: TREXIO_INVALID_STR_LEN = 30 + +interface + subroutine trexio_string_of_error (error, string) bind(C, name='trexio_string_of_error_f') + use, intrinsic :: iso_c_binding + import + integer (trexio_exit_code), intent(in), value :: error + character, intent(out) :: string(128) + end subroutine trexio_string_of_error +end interface + +interface + integer(8) function trexio_open_c (filename, mode, backend) bind(C, name="trexio_open") + use, intrinsic :: iso_c_binding + import + character(kind=c_char), dimension(*) :: filename + character, intent(in), value :: mode + integer(trexio_backend), intent(in), value :: backend + end function trexio_open_c +end interface + +interface + integer function trexio_set_one_based(trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_set_one_based +end interface + +interface + integer function trexio_close (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_close +end interface +interface + integer function trexio_has_metadata_description (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_metadata_description +end interface +interface + integer function trexio_has_nucleus_point_group (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_nucleus_point_group +end interface +interface + integer function trexio_has_basis_type (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_basis_type +end interface +interface + integer function trexio_has_mo_type (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_mo_type +end interface +interface + integer function trexio_has_nucleus_charge (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_nucleus_charge +end interface +interface + integer function trexio_has_nucleus_coord (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_nucleus_coord +end interface +interface + integer function trexio_has_ecp_lmax_plus_1 (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ecp_lmax_plus_1 +end interface +interface + integer function trexio_has_ecp_z_core (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ecp_z_core +end interface +interface + integer function trexio_has_ecp_local_n (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ecp_local_n +end interface +interface + integer function trexio_has_ecp_local_exponent (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ecp_local_exponent +end interface +interface + integer function trexio_has_ecp_local_coef (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ecp_local_coef +end interface +interface + integer function trexio_has_ecp_local_power (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ecp_local_power +end interface +interface + integer function trexio_has_ecp_non_local_n (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ecp_non_local_n +end interface +interface + integer function trexio_has_ecp_non_local_exponent (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ecp_non_local_exponent +end interface +interface + integer function trexio_has_ecp_non_local_coef (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ecp_non_local_coef +end interface +interface + integer function trexio_has_ecp_non_local_power (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ecp_non_local_power +end interface +interface + integer function trexio_has_basis_nucleus_index (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_basis_nucleus_index +end interface +interface + integer function trexio_has_basis_nucleus_shell_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_basis_nucleus_shell_num +end interface +interface + integer function trexio_has_basis_shell_ang_mom (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_basis_shell_ang_mom +end interface +interface + integer function trexio_has_basis_shell_prim_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_basis_shell_prim_num +end interface +interface + integer function trexio_has_basis_shell_factor (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_basis_shell_factor +end interface +interface + integer function trexio_has_basis_shell_prim_index (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_basis_shell_prim_index +end interface +interface + integer function trexio_has_basis_exponent (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_basis_exponent +end interface +interface + integer function trexio_has_basis_coefficient (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_basis_coefficient +end interface +interface + integer function trexio_has_basis_prim_factor (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_basis_prim_factor +end interface +interface + integer function trexio_has_ao_shell (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ao_shell +end interface +interface + integer function trexio_has_ao_normalization (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ao_normalization +end interface +interface + integer function trexio_has_ao_1e_int_overlap (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ao_1e_int_overlap +end interface +interface + integer function trexio_has_ao_1e_int_kinetic (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ao_1e_int_kinetic +end interface +interface + integer function trexio_has_ao_1e_int_potential_n_e (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ao_1e_int_potential_n_e +end interface +interface + integer function trexio_has_ao_1e_int_ecp_local (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ao_1e_int_ecp_local +end interface +interface + integer function trexio_has_ao_1e_int_ecp_non_local (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ao_1e_int_ecp_non_local +end interface +interface + integer function trexio_has_ao_1e_int_core_hamiltonian (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ao_1e_int_core_hamiltonian +end interface +interface + integer function trexio_has_ao_2e_int_eri (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ao_2e_int_eri +end interface +interface + integer function trexio_has_ao_2e_int_eri_lr (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ao_2e_int_eri_lr +end interface +interface + integer function trexio_has_mo_coefficient (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_mo_coefficient +end interface +interface + integer function trexio_has_mo_occupation (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_mo_occupation +end interface +interface + integer function trexio_has_mo_1e_int_overlap (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_mo_1e_int_overlap +end interface +interface + integer function trexio_has_mo_1e_int_kinetic (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_mo_1e_int_kinetic +end interface +interface + integer function trexio_has_mo_1e_int_potential_n_e (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_mo_1e_int_potential_n_e +end interface +interface + integer function trexio_has_mo_1e_int_ecp_local (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_mo_1e_int_ecp_local +end interface +interface + integer function trexio_has_mo_1e_int_ecp_non_local (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_mo_1e_int_ecp_non_local +end interface +interface + integer function trexio_has_mo_1e_int_core_hamiltonian (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_mo_1e_int_core_hamiltonian +end interface +interface + integer function trexio_has_mo_2e_int_eri (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_mo_2e_int_eri +end interface +interface + integer function trexio_has_mo_2e_int_eri_lr (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_mo_2e_int_eri_lr +end interface +interface + integer function trexio_has_metadata_code (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_metadata_code +end interface +interface + integer function trexio_has_metadata_author (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_metadata_author +end interface +interface + integer function trexio_has_nucleus_label (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_nucleus_label +end interface +interface + integer function trexio_has_mo_class (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_mo_class +end interface +interface + integer function trexio_has_mo_symmetry (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_mo_symmetry +end interface +interface + integer function trexio_has_metadata_code_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_metadata_code_num +end interface +interface + integer function trexio_has_metadata_author_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_metadata_author_num +end interface +interface + integer function trexio_has_electron_up_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_electron_up_num +end interface +interface + integer function trexio_has_electron_dn_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_electron_dn_num +end interface +interface + integer function trexio_has_nucleus_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_nucleus_num +end interface +interface + integer function trexio_has_ecp_local_num_n_max (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ecp_local_num_n_max +end interface +interface + integer function trexio_has_ecp_non_local_num_n_max (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ecp_non_local_num_n_max +end interface +interface + integer function trexio_has_basis_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_basis_num +end interface +interface + integer function trexio_has_basis_prim_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_basis_prim_num +end interface +interface + integer function trexio_has_ao_cartesian (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ao_cartesian +end interface +interface + integer function trexio_has_ao_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_ao_num +end interface +interface + integer function trexio_has_mo_num (trex_file) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + end function trexio_has_mo_num +end interface +interface + integer function trexio_read_metadata_description_c (trex_file, str, max_str_len) & + bind(C, name="trexio_read_metadata_description") + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + character, intent(out) :: str(*) + integer(4), intent(in), value :: max_str_len + end function trexio_read_metadata_description_c +end interface +interface + integer function trexio_read_nucleus_point_group_c (trex_file, str, max_str_len) & + bind(C, name="trexio_read_nucleus_point_group") + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + character, intent(out) :: str(*) + integer(4), intent(in), value :: max_str_len + end function trexio_read_nucleus_point_group_c +end interface +interface + integer function trexio_read_basis_type_c (trex_file, str, max_str_len) & + bind(C, name="trexio_read_basis_type") + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + character, intent(out) :: str(*) + integer(4), intent(in), value :: max_str_len + end function trexio_read_basis_type_c +end interface +interface + integer function trexio_read_mo_type_c (trex_file, str, max_str_len) & + bind(C, name="trexio_read_mo_type") + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + character, intent(out) :: str(*) + integer(4), intent(in), value :: max_str_len + end function trexio_read_mo_type_c +end interface +interface + integer function trexio_read_nucleus_charge_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_nucleus_charge_32 +end interface +interface + integer function trexio_read_nucleus_coord_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_nucleus_coord_32 +end interface +interface + integer function trexio_read_ecp_lmax_plus_1_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_ecp_lmax_plus_1_32 +end interface +interface + integer function trexio_read_ecp_z_core_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_ecp_z_core_32 +end interface +interface + integer function trexio_read_ecp_local_n_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_ecp_local_n_32 +end interface +interface + integer function trexio_read_ecp_local_exponent_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_ecp_local_exponent_32 +end interface +interface + integer function trexio_read_ecp_local_coef_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_ecp_local_coef_32 +end interface +interface + integer function trexio_read_ecp_local_power_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_ecp_local_power_32 +end interface +interface + integer function trexio_read_ecp_non_local_n_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_ecp_non_local_n_32 +end interface +interface + integer function trexio_read_ecp_non_local_exponent_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_ecp_non_local_exponent_32 +end interface +interface + integer function trexio_read_ecp_non_local_coef_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_ecp_non_local_coef_32 +end interface +interface + integer function trexio_read_ecp_non_local_power_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_ecp_non_local_power_32 +end interface +interface + integer function trexio_read_basis_nucleus_index_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_basis_nucleus_index_32 +end interface +interface + integer function trexio_read_basis_nucleus_shell_num_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_basis_nucleus_shell_num_32 +end interface +interface + integer function trexio_read_basis_shell_ang_mom_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_basis_shell_ang_mom_32 +end interface +interface + integer function trexio_read_basis_shell_prim_num_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_basis_shell_prim_num_32 +end interface +interface + integer function trexio_read_basis_shell_factor_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_basis_shell_factor_32 +end interface +interface + integer function trexio_read_basis_shell_prim_index_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_basis_shell_prim_index_32 +end interface +interface + integer function trexio_read_basis_exponent_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_basis_exponent_32 +end interface +interface + integer function trexio_read_basis_coefficient_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_basis_coefficient_32 +end interface +interface + integer function trexio_read_basis_prim_factor_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_basis_prim_factor_32 +end interface +interface + integer function trexio_read_ao_shell_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_ao_shell_32 +end interface +interface + integer function trexio_read_ao_normalization_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_ao_normalization_32 +end interface +interface + integer function trexio_read_ao_1e_int_overlap_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_ao_1e_int_overlap_32 +end interface +interface + integer function trexio_read_ao_1e_int_kinetic_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_ao_1e_int_kinetic_32 +end interface +interface + integer function trexio_read_ao_1e_int_potential_n_e_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_ao_1e_int_potential_n_e_32 +end interface +interface + integer function trexio_read_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_ao_1e_int_ecp_local_32 +end interface +interface + integer function trexio_read_ao_1e_int_ecp_non_local_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_ao_1e_int_ecp_non_local_32 +end interface +interface + integer function trexio_read_ao_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_ao_1e_int_core_hamiltonian_32 +end interface +interface + integer function trexio_read_ao_2e_int_eri_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_ao_2e_int_eri_32 +end interface +interface + integer function trexio_read_ao_2e_int_eri_lr_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_ao_2e_int_eri_lr_32 +end interface +interface + integer function trexio_read_mo_coefficient_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_mo_coefficient_32 +end interface +interface + integer function trexio_read_mo_occupation_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_mo_occupation_32 +end interface +interface + integer function trexio_read_mo_1e_int_overlap_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_mo_1e_int_overlap_32 +end interface +interface + integer function trexio_read_mo_1e_int_kinetic_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_mo_1e_int_kinetic_32 +end interface +interface + integer function trexio_read_mo_1e_int_potential_n_e_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_mo_1e_int_potential_n_e_32 +end interface +interface + integer function trexio_read_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_mo_1e_int_ecp_local_32 +end interface +interface + integer function trexio_read_mo_1e_int_ecp_non_local_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_mo_1e_int_ecp_non_local_32 +end interface +interface + integer function trexio_read_mo_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_mo_1e_int_core_hamiltonian_32 +end interface +interface + integer function trexio_read_mo_2e_int_eri_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_mo_2e_int_eri_32 +end interface +interface + integer function trexio_read_mo_2e_int_eri_lr_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(out) :: dset(*) + end function trexio_read_mo_2e_int_eri_lr_32 +end interface +interface + integer function trexio_read_nucleus_charge_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_nucleus_charge_64 +end interface +interface + integer function trexio_read_nucleus_coord_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_nucleus_coord_64 +end interface +interface + integer function trexio_read_ecp_lmax_plus_1_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: dset(*) + end function trexio_read_ecp_lmax_plus_1_64 +end interface +interface + integer function trexio_read_ecp_z_core_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ecp_z_core_64 +end interface +interface + integer function trexio_read_ecp_local_n_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: dset(*) + end function trexio_read_ecp_local_n_64 +end interface +interface + integer function trexio_read_ecp_local_exponent_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ecp_local_exponent_64 +end interface +interface + integer function trexio_read_ecp_local_coef_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ecp_local_coef_64 +end interface +interface + integer function trexio_read_ecp_local_power_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: dset(*) + end function trexio_read_ecp_local_power_64 +end interface +interface + integer function trexio_read_ecp_non_local_n_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: dset(*) + end function trexio_read_ecp_non_local_n_64 +end interface +interface + integer function trexio_read_ecp_non_local_exponent_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ecp_non_local_exponent_64 +end interface +interface + integer function trexio_read_ecp_non_local_coef_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ecp_non_local_coef_64 +end interface +interface + integer function trexio_read_ecp_non_local_power_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: dset(*) + end function trexio_read_ecp_non_local_power_64 +end interface +interface + integer function trexio_read_basis_nucleus_index_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: dset(*) + end function trexio_read_basis_nucleus_index_64 +end interface +interface + integer function trexio_read_basis_nucleus_shell_num_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: dset(*) + end function trexio_read_basis_nucleus_shell_num_64 +end interface +interface + integer function trexio_read_basis_shell_ang_mom_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: dset(*) + end function trexio_read_basis_shell_ang_mom_64 +end interface +interface + integer function trexio_read_basis_shell_prim_num_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: dset(*) + end function trexio_read_basis_shell_prim_num_64 +end interface +interface + integer function trexio_read_basis_shell_factor_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_basis_shell_factor_64 +end interface +interface + integer function trexio_read_basis_shell_prim_index_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: dset(*) + end function trexio_read_basis_shell_prim_index_64 +end interface +interface + integer function trexio_read_basis_exponent_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_basis_exponent_64 +end interface +interface + integer function trexio_read_basis_coefficient_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_basis_coefficient_64 +end interface +interface + integer function trexio_read_basis_prim_factor_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_basis_prim_factor_64 +end interface +interface + integer function trexio_read_ao_shell_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: dset(*) + end function trexio_read_ao_shell_64 +end interface +interface + integer function trexio_read_ao_normalization_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ao_normalization_64 +end interface +interface + integer function trexio_read_ao_1e_int_overlap_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ao_1e_int_overlap_64 +end interface +interface + integer function trexio_read_ao_1e_int_kinetic_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ao_1e_int_kinetic_64 +end interface +interface + integer function trexio_read_ao_1e_int_potential_n_e_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ao_1e_int_potential_n_e_64 +end interface +interface + integer function trexio_read_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ao_1e_int_ecp_local_64 +end interface +interface + integer function trexio_read_ao_1e_int_ecp_non_local_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ao_1e_int_ecp_non_local_64 +end interface +interface + integer function trexio_read_ao_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ao_1e_int_core_hamiltonian_64 +end interface +interface + integer function trexio_read_ao_2e_int_eri_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ao_2e_int_eri_64 +end interface +interface + integer function trexio_read_ao_2e_int_eri_lr_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ao_2e_int_eri_lr_64 +end interface +interface + integer function trexio_read_mo_coefficient_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_coefficient_64 +end interface +interface + integer function trexio_read_mo_occupation_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_occupation_64 +end interface +interface + integer function trexio_read_mo_1e_int_overlap_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_1e_int_overlap_64 +end interface +interface + integer function trexio_read_mo_1e_int_kinetic_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_1e_int_kinetic_64 +end interface +interface + integer function trexio_read_mo_1e_int_potential_n_e_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_1e_int_potential_n_e_64 +end interface +interface + integer function trexio_read_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_1e_int_ecp_local_64 +end interface +interface + integer function trexio_read_mo_1e_int_ecp_non_local_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_1e_int_ecp_non_local_64 +end interface +interface + integer function trexio_read_mo_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_1e_int_core_hamiltonian_64 +end interface +interface + integer function trexio_read_mo_2e_int_eri_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_2e_int_eri_64 +end interface +interface + integer function trexio_read_mo_2e_int_eri_lr_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_2e_int_eri_lr_64 +end interface +interface + integer function trexio_read_nucleus_charge (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_nucleus_charge +end interface +interface + integer function trexio_read_nucleus_coord (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_nucleus_coord +end interface +interface + integer function trexio_read_ecp_lmax_plus_1 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_ecp_lmax_plus_1 +end interface +interface + integer function trexio_read_ecp_z_core (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ecp_z_core +end interface +interface + integer function trexio_read_ecp_local_n (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_ecp_local_n +end interface +interface + integer function trexio_read_ecp_local_exponent (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ecp_local_exponent +end interface +interface + integer function trexio_read_ecp_local_coef (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ecp_local_coef +end interface +interface + integer function trexio_read_ecp_local_power (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_ecp_local_power +end interface +interface + integer function trexio_read_ecp_non_local_n (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_ecp_non_local_n +end interface +interface + integer function trexio_read_ecp_non_local_exponent (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ecp_non_local_exponent +end interface +interface + integer function trexio_read_ecp_non_local_coef (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ecp_non_local_coef +end interface +interface + integer function trexio_read_ecp_non_local_power (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_ecp_non_local_power +end interface +interface + integer function trexio_read_basis_nucleus_index (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_basis_nucleus_index +end interface +interface + integer function trexio_read_basis_nucleus_shell_num (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_basis_nucleus_shell_num +end interface +interface + integer function trexio_read_basis_shell_ang_mom (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_basis_shell_ang_mom +end interface +interface + integer function trexio_read_basis_shell_prim_num (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_basis_shell_prim_num +end interface +interface + integer function trexio_read_basis_shell_factor (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_basis_shell_factor +end interface +interface + integer function trexio_read_basis_shell_prim_index (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_basis_shell_prim_index +end interface +interface + integer function trexio_read_basis_exponent (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_basis_exponent +end interface +interface + integer function trexio_read_basis_coefficient (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_basis_coefficient +end interface +interface + integer function trexio_read_basis_prim_factor (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_basis_prim_factor +end interface +interface + integer function trexio_read_ao_shell (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: dset(*) + end function trexio_read_ao_shell +end interface +interface + integer function trexio_read_ao_normalization (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ao_normalization +end interface +interface + integer function trexio_read_ao_1e_int_overlap (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ao_1e_int_overlap +end interface +interface + integer function trexio_read_ao_1e_int_kinetic (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ao_1e_int_kinetic +end interface +interface + integer function trexio_read_ao_1e_int_potential_n_e (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ao_1e_int_potential_n_e +end interface +interface + integer function trexio_read_ao_1e_int_ecp_local (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ao_1e_int_ecp_local +end interface +interface + integer function trexio_read_ao_1e_int_ecp_non_local (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ao_1e_int_ecp_non_local +end interface +interface + integer function trexio_read_ao_1e_int_core_hamiltonian (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ao_1e_int_core_hamiltonian +end interface +interface + integer function trexio_read_ao_2e_int_eri (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ao_2e_int_eri +end interface +interface + integer function trexio_read_ao_2e_int_eri_lr (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_ao_2e_int_eri_lr +end interface +interface + integer function trexio_read_mo_coefficient (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_coefficient +end interface +interface + integer function trexio_read_mo_occupation (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_occupation +end interface +interface + integer function trexio_read_mo_1e_int_overlap (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_1e_int_overlap +end interface +interface + integer function trexio_read_mo_1e_int_kinetic (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_1e_int_kinetic +end interface +interface + integer function trexio_read_mo_1e_int_potential_n_e (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_1e_int_potential_n_e +end interface +interface + integer function trexio_read_mo_1e_int_ecp_local (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_1e_int_ecp_local +end interface +interface + integer function trexio_read_mo_1e_int_ecp_non_local (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_1e_int_ecp_non_local +end interface +interface + integer function trexio_read_mo_1e_int_core_hamiltonian (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_1e_int_core_hamiltonian +end interface +interface + integer function trexio_read_mo_2e_int_eri (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_2e_int_eri +end interface +interface + integer function trexio_read_mo_2e_int_eri_lr (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(out) :: dset(*) + end function trexio_read_mo_2e_int_eri_lr +end interface +interface + integer function trexio_read_metadata_code_low (trex_file, dset, max_str_len) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + character, intent(out) :: dset(*) + integer(4), intent(in), value :: max_str_len + end function trexio_read_metadata_code_low +end interface +interface + integer function trexio_read_metadata_author_low (trex_file, dset, max_str_len) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + character, intent(out) :: dset(*) + integer(4), intent(in), value :: max_str_len + end function trexio_read_metadata_author_low +end interface +interface + integer function trexio_read_nucleus_label_low (trex_file, dset, max_str_len) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + character, intent(out) :: dset(*) + integer(4), intent(in), value :: max_str_len + end function trexio_read_nucleus_label_low +end interface +interface + integer function trexio_read_mo_class_low (trex_file, dset, max_str_len) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + character, intent(out) :: dset(*) + integer(4), intent(in), value :: max_str_len + end function trexio_read_mo_class_low +end interface +interface + integer function trexio_read_mo_symmetry_low (trex_file, dset, max_str_len) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + character, intent(out) :: dset(*) + integer(4), intent(in), value :: max_str_len + end function trexio_read_mo_symmetry_low +end interface +interface + integer function trexio_read_metadata_code_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_metadata_code_num_32 +end interface +interface + integer function trexio_read_metadata_author_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_metadata_author_num_32 +end interface +interface + integer function trexio_read_electron_up_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_electron_up_num_32 +end interface +interface + integer function trexio_read_electron_dn_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_electron_dn_num_32 +end interface +interface + integer function trexio_read_nucleus_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_nucleus_num_32 +end interface +interface + integer function trexio_read_ecp_local_num_n_max_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_ecp_local_num_n_max_32 +end interface +interface + integer function trexio_read_ecp_non_local_num_n_max_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_ecp_non_local_num_n_max_32 +end interface +interface + integer function trexio_read_basis_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_basis_num_32 +end interface +interface + integer function trexio_read_basis_prim_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_basis_prim_num_32 +end interface +interface + integer function trexio_read_ao_cartesian_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_ao_cartesian_32 +end interface +interface + integer function trexio_read_ao_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_ao_num_32 +end interface +interface + integer function trexio_read_mo_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_mo_num_32 +end interface +interface + integer function trexio_read_metadata_code_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: num + end function trexio_read_metadata_code_num_64 +end interface +interface + integer function trexio_read_metadata_author_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: num + end function trexio_read_metadata_author_num_64 +end interface +interface + integer function trexio_read_electron_up_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: num + end function trexio_read_electron_up_num_64 +end interface +interface + integer function trexio_read_electron_dn_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: num + end function trexio_read_electron_dn_num_64 +end interface +interface + integer function trexio_read_nucleus_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: num + end function trexio_read_nucleus_num_64 +end interface +interface + integer function trexio_read_ecp_local_num_n_max_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: num + end function trexio_read_ecp_local_num_n_max_64 +end interface +interface + integer function trexio_read_ecp_non_local_num_n_max_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: num + end function trexio_read_ecp_non_local_num_n_max_64 +end interface +interface + integer function trexio_read_basis_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: num + end function trexio_read_basis_num_64 +end interface +interface + integer function trexio_read_basis_prim_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: num + end function trexio_read_basis_prim_num_64 +end interface +interface + integer function trexio_read_ao_cartesian_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: num + end function trexio_read_ao_cartesian_64 +end interface +interface + integer function trexio_read_ao_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: num + end function trexio_read_ao_num_64 +end interface +interface + integer function trexio_read_mo_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(out) :: num + end function trexio_read_mo_num_64 +end interface +interface + integer function trexio_read_metadata_code_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_metadata_code_num +end interface +interface + integer function trexio_read_metadata_author_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_metadata_author_num +end interface +interface + integer function trexio_read_electron_up_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_electron_up_num +end interface +interface + integer function trexio_read_electron_dn_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_electron_dn_num +end interface +interface + integer function trexio_read_nucleus_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_nucleus_num +end interface +interface + integer function trexio_read_ecp_local_num_n_max (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_ecp_local_num_n_max +end interface +interface + integer function trexio_read_ecp_non_local_num_n_max (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_ecp_non_local_num_n_max +end interface +interface + integer function trexio_read_basis_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_basis_num +end interface +interface + integer function trexio_read_basis_prim_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_basis_prim_num +end interface +interface + integer function trexio_read_ao_cartesian (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_ao_cartesian +end interface +interface + integer function trexio_read_ao_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_ao_num +end interface +interface + integer function trexio_read_mo_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(out) :: num + end function trexio_read_mo_num +end interface +interface + integer function trexio_write_metadata_description_c (trex_file, str, max_str_len) & + bind(C, name="trexio_write_metadata_description") + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + character, intent(in) :: str(*) + integer(4), intent(in), value :: max_str_len + end function trexio_write_metadata_description_c +end interface +interface + integer function trexio_write_nucleus_point_group_c (trex_file, str, max_str_len) & + bind(C, name="trexio_write_nucleus_point_group") + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + character, intent(in) :: str(*) + integer(4), intent(in), value :: max_str_len + end function trexio_write_nucleus_point_group_c +end interface +interface + integer function trexio_write_basis_type_c (trex_file, str, max_str_len) & + bind(C, name="trexio_write_basis_type") + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + character, intent(in) :: str(*) + integer(4), intent(in), value :: max_str_len + end function trexio_write_basis_type_c +end interface +interface + integer function trexio_write_mo_type_c (trex_file, str, max_str_len) & + bind(C, name="trexio_write_mo_type") + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + character, intent(in) :: str(*) + integer(4), intent(in), value :: max_str_len + end function trexio_write_mo_type_c +end interface +interface + integer function trexio_write_nucleus_charge_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_nucleus_charge_32 +end interface +interface + integer function trexio_write_nucleus_coord_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_nucleus_coord_32 +end interface +interface + integer function trexio_write_ecp_lmax_plus_1_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_ecp_lmax_plus_1_32 +end interface +interface + integer function trexio_write_ecp_z_core_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_ecp_z_core_32 +end interface +interface + integer function trexio_write_ecp_local_n_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_ecp_local_n_32 +end interface +interface + integer function trexio_write_ecp_local_exponent_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_ecp_local_exponent_32 +end interface +interface + integer function trexio_write_ecp_local_coef_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_ecp_local_coef_32 +end interface +interface + integer function trexio_write_ecp_local_power_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_ecp_local_power_32 +end interface +interface + integer function trexio_write_ecp_non_local_n_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_ecp_non_local_n_32 +end interface +interface + integer function trexio_write_ecp_non_local_exponent_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_ecp_non_local_exponent_32 +end interface +interface + integer function trexio_write_ecp_non_local_coef_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_ecp_non_local_coef_32 +end interface +interface + integer function trexio_write_ecp_non_local_power_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_ecp_non_local_power_32 +end interface +interface + integer function trexio_write_basis_nucleus_index_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_basis_nucleus_index_32 +end interface +interface + integer function trexio_write_basis_nucleus_shell_num_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_basis_nucleus_shell_num_32 +end interface +interface + integer function trexio_write_basis_shell_ang_mom_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_basis_shell_ang_mom_32 +end interface +interface + integer function trexio_write_basis_shell_prim_num_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_basis_shell_prim_num_32 +end interface +interface + integer function trexio_write_basis_shell_factor_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_basis_shell_factor_32 +end interface +interface + integer function trexio_write_basis_shell_prim_index_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_basis_shell_prim_index_32 +end interface +interface + integer function trexio_write_basis_exponent_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_basis_exponent_32 +end interface +interface + integer function trexio_write_basis_coefficient_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_basis_coefficient_32 +end interface +interface + integer function trexio_write_basis_prim_factor_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_basis_prim_factor_32 +end interface +interface + integer function trexio_write_ao_shell_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_ao_shell_32 +end interface +interface + integer function trexio_write_ao_normalization_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_ao_normalization_32 +end interface +interface + integer function trexio_write_ao_1e_int_overlap_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_ao_1e_int_overlap_32 +end interface +interface + integer function trexio_write_ao_1e_int_kinetic_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_ao_1e_int_kinetic_32 +end interface +interface + integer function trexio_write_ao_1e_int_potential_n_e_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_ao_1e_int_potential_n_e_32 +end interface +interface + integer function trexio_write_ao_1e_int_ecp_local_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_ao_1e_int_ecp_local_32 +end interface +interface + integer function trexio_write_ao_1e_int_ecp_non_local_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_ao_1e_int_ecp_non_local_32 +end interface +interface + integer function trexio_write_ao_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_ao_1e_int_core_hamiltonian_32 +end interface +interface + integer function trexio_write_ao_2e_int_eri_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_ao_2e_int_eri_32 +end interface +interface + integer function trexio_write_ao_2e_int_eri_lr_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_ao_2e_int_eri_lr_32 +end interface +interface + integer function trexio_write_mo_coefficient_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_mo_coefficient_32 +end interface +interface + integer function trexio_write_mo_occupation_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_mo_occupation_32 +end interface +interface + integer function trexio_write_mo_1e_int_overlap_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_mo_1e_int_overlap_32 +end interface +interface + integer function trexio_write_mo_1e_int_kinetic_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_mo_1e_int_kinetic_32 +end interface +interface + integer function trexio_write_mo_1e_int_potential_n_e_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_mo_1e_int_potential_n_e_32 +end interface +interface + integer function trexio_write_mo_1e_int_ecp_local_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_mo_1e_int_ecp_local_32 +end interface +interface + integer function trexio_write_mo_1e_int_ecp_non_local_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_mo_1e_int_ecp_non_local_32 +end interface +interface + integer function trexio_write_mo_1e_int_core_hamiltonian_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_mo_1e_int_core_hamiltonian_32 +end interface +interface + integer function trexio_write_mo_2e_int_eri_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_mo_2e_int_eri_32 +end interface +interface + integer function trexio_write_mo_2e_int_eri_lr_32 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(4), intent(in) :: dset(*) + end function trexio_write_mo_2e_int_eri_lr_32 +end interface +interface + integer function trexio_write_nucleus_charge_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_nucleus_charge_64 +end interface +interface + integer function trexio_write_nucleus_coord_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_nucleus_coord_64 +end interface +interface + integer function trexio_write_ecp_lmax_plus_1_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in) :: dset(*) + end function trexio_write_ecp_lmax_plus_1_64 +end interface +interface + integer function trexio_write_ecp_z_core_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ecp_z_core_64 +end interface +interface + integer function trexio_write_ecp_local_n_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in) :: dset(*) + end function trexio_write_ecp_local_n_64 +end interface +interface + integer function trexio_write_ecp_local_exponent_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ecp_local_exponent_64 +end interface +interface + integer function trexio_write_ecp_local_coef_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ecp_local_coef_64 +end interface +interface + integer function trexio_write_ecp_local_power_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in) :: dset(*) + end function trexio_write_ecp_local_power_64 +end interface +interface + integer function trexio_write_ecp_non_local_n_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in) :: dset(*) + end function trexio_write_ecp_non_local_n_64 +end interface +interface + integer function trexio_write_ecp_non_local_exponent_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ecp_non_local_exponent_64 +end interface +interface + integer function trexio_write_ecp_non_local_coef_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ecp_non_local_coef_64 +end interface +interface + integer function trexio_write_ecp_non_local_power_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in) :: dset(*) + end function trexio_write_ecp_non_local_power_64 +end interface +interface + integer function trexio_write_basis_nucleus_index_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in) :: dset(*) + end function trexio_write_basis_nucleus_index_64 +end interface +interface + integer function trexio_write_basis_nucleus_shell_num_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in) :: dset(*) + end function trexio_write_basis_nucleus_shell_num_64 +end interface +interface + integer function trexio_write_basis_shell_ang_mom_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in) :: dset(*) + end function trexio_write_basis_shell_ang_mom_64 +end interface +interface + integer function trexio_write_basis_shell_prim_num_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in) :: dset(*) + end function trexio_write_basis_shell_prim_num_64 +end interface +interface + integer function trexio_write_basis_shell_factor_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_basis_shell_factor_64 +end interface +interface + integer function trexio_write_basis_shell_prim_index_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in) :: dset(*) + end function trexio_write_basis_shell_prim_index_64 +end interface +interface + integer function trexio_write_basis_exponent_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_basis_exponent_64 +end interface +interface + integer function trexio_write_basis_coefficient_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_basis_coefficient_64 +end interface +interface + integer function trexio_write_basis_prim_factor_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_basis_prim_factor_64 +end interface +interface + integer function trexio_write_ao_shell_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in) :: dset(*) + end function trexio_write_ao_shell_64 +end interface +interface + integer function trexio_write_ao_normalization_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ao_normalization_64 +end interface +interface + integer function trexio_write_ao_1e_int_overlap_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ao_1e_int_overlap_64 +end interface +interface + integer function trexio_write_ao_1e_int_kinetic_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ao_1e_int_kinetic_64 +end interface +interface + integer function trexio_write_ao_1e_int_potential_n_e_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ao_1e_int_potential_n_e_64 +end interface +interface + integer function trexio_write_ao_1e_int_ecp_local_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ao_1e_int_ecp_local_64 +end interface +interface + integer function trexio_write_ao_1e_int_ecp_non_local_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ao_1e_int_ecp_non_local_64 +end interface +interface + integer function trexio_write_ao_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ao_1e_int_core_hamiltonian_64 +end interface +interface + integer function trexio_write_ao_2e_int_eri_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ao_2e_int_eri_64 +end interface +interface + integer function trexio_write_ao_2e_int_eri_lr_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ao_2e_int_eri_lr_64 +end interface +interface + integer function trexio_write_mo_coefficient_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_coefficient_64 +end interface +interface + integer function trexio_write_mo_occupation_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_occupation_64 +end interface +interface + integer function trexio_write_mo_1e_int_overlap_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_1e_int_overlap_64 +end interface +interface + integer function trexio_write_mo_1e_int_kinetic_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_1e_int_kinetic_64 +end interface +interface + integer function trexio_write_mo_1e_int_potential_n_e_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_1e_int_potential_n_e_64 +end interface +interface + integer function trexio_write_mo_1e_int_ecp_local_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_1e_int_ecp_local_64 +end interface +interface + integer function trexio_write_mo_1e_int_ecp_non_local_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_1e_int_ecp_non_local_64 +end interface +interface + integer function trexio_write_mo_1e_int_core_hamiltonian_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_1e_int_core_hamiltonian_64 +end interface +interface + integer function trexio_write_mo_2e_int_eri_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_2e_int_eri_64 +end interface +interface + integer function trexio_write_mo_2e_int_eri_lr_64 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_2e_int_eri_lr_64 +end interface +interface + integer function trexio_write_nucleus_charge (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_nucleus_charge +end interface +interface + integer function trexio_write_nucleus_coord (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_nucleus_coord +end interface +interface + integer function trexio_write_ecp_lmax_plus_1 (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_ecp_lmax_plus_1 +end interface +interface + integer function trexio_write_ecp_z_core (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ecp_z_core +end interface +interface + integer function trexio_write_ecp_local_n (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_ecp_local_n +end interface +interface + integer function trexio_write_ecp_local_exponent (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ecp_local_exponent +end interface +interface + integer function trexio_write_ecp_local_coef (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ecp_local_coef +end interface +interface + integer function trexio_write_ecp_local_power (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_ecp_local_power +end interface +interface + integer function trexio_write_ecp_non_local_n (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_ecp_non_local_n +end interface +interface + integer function trexio_write_ecp_non_local_exponent (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ecp_non_local_exponent +end interface +interface + integer function trexio_write_ecp_non_local_coef (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ecp_non_local_coef +end interface +interface + integer function trexio_write_ecp_non_local_power (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_ecp_non_local_power +end interface +interface + integer function trexio_write_basis_nucleus_index (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_basis_nucleus_index +end interface +interface + integer function trexio_write_basis_nucleus_shell_num (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_basis_nucleus_shell_num +end interface +interface + integer function trexio_write_basis_shell_ang_mom (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_basis_shell_ang_mom +end interface +interface + integer function trexio_write_basis_shell_prim_num (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_basis_shell_prim_num +end interface +interface + integer function trexio_write_basis_shell_factor (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_basis_shell_factor +end interface +interface + integer function trexio_write_basis_shell_prim_index (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_basis_shell_prim_index +end interface +interface + integer function trexio_write_basis_exponent (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_basis_exponent +end interface +interface + integer function trexio_write_basis_coefficient (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_basis_coefficient +end interface +interface + integer function trexio_write_basis_prim_factor (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_basis_prim_factor +end interface +interface + integer function trexio_write_ao_shell (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in) :: dset(*) + end function trexio_write_ao_shell +end interface +interface + integer function trexio_write_ao_normalization (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ao_normalization +end interface +interface + integer function trexio_write_ao_1e_int_overlap (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ao_1e_int_overlap +end interface +interface + integer function trexio_write_ao_1e_int_kinetic (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ao_1e_int_kinetic +end interface +interface + integer function trexio_write_ao_1e_int_potential_n_e (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ao_1e_int_potential_n_e +end interface +interface + integer function trexio_write_ao_1e_int_ecp_local (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ao_1e_int_ecp_local +end interface +interface + integer function trexio_write_ao_1e_int_ecp_non_local (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ao_1e_int_ecp_non_local +end interface +interface + integer function trexio_write_ao_1e_int_core_hamiltonian (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ao_1e_int_core_hamiltonian +end interface +interface + integer function trexio_write_ao_2e_int_eri (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ao_2e_int_eri +end interface +interface + integer function trexio_write_ao_2e_int_eri_lr (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_ao_2e_int_eri_lr +end interface +interface + integer function trexio_write_mo_coefficient (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_coefficient +end interface +interface + integer function trexio_write_mo_occupation (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_occupation +end interface +interface + integer function trexio_write_mo_1e_int_overlap (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_1e_int_overlap +end interface +interface + integer function trexio_write_mo_1e_int_kinetic (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_1e_int_kinetic +end interface +interface + integer function trexio_write_mo_1e_int_potential_n_e (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_1e_int_potential_n_e +end interface +interface + integer function trexio_write_mo_1e_int_ecp_local (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_1e_int_ecp_local +end interface +interface + integer function trexio_write_mo_1e_int_ecp_non_local (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_1e_int_ecp_non_local +end interface +interface + integer function trexio_write_mo_1e_int_core_hamiltonian (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_1e_int_core_hamiltonian +end interface +interface + integer function trexio_write_mo_2e_int_eri (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_2e_int_eri +end interface +interface + integer function trexio_write_mo_2e_int_eri_lr (trex_file, dset) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + real(8), intent(in) :: dset(*) + end function trexio_write_mo_2e_int_eri_lr +end interface +interface + integer function trexio_write_metadata_code_low (trex_file, dset, max_str_len) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + character, intent(in) :: dset(*) + integer(4), intent(in), value :: max_str_len + end function trexio_write_metadata_code_low +end interface +interface + integer function trexio_write_metadata_author_low (trex_file, dset, max_str_len) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + character, intent(in) :: dset(*) + integer(4), intent(in), value :: max_str_len + end function trexio_write_metadata_author_low +end interface +interface + integer function trexio_write_nucleus_label_low (trex_file, dset, max_str_len) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + character, intent(in) :: dset(*) + integer(4), intent(in), value :: max_str_len + end function trexio_write_nucleus_label_low +end interface +interface + integer function trexio_write_mo_class_low (trex_file, dset, max_str_len) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + character, intent(in) :: dset(*) + integer(4), intent(in), value :: max_str_len + end function trexio_write_mo_class_low +end interface +interface + integer function trexio_write_mo_symmetry_low (trex_file, dset, max_str_len) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + character, intent(in) :: dset(*) + integer(4), intent(in), value :: max_str_len + end function trexio_write_mo_symmetry_low +end interface +interface + integer function trexio_write_metadata_code_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_metadata_code_num_32 +end interface +interface + integer function trexio_write_metadata_author_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_metadata_author_num_32 +end interface +interface + integer function trexio_write_electron_up_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_electron_up_num_32 +end interface +interface + integer function trexio_write_electron_dn_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_electron_dn_num_32 +end interface +interface + integer function trexio_write_nucleus_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_nucleus_num_32 +end interface +interface + integer function trexio_write_ecp_local_num_n_max_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_ecp_local_num_n_max_32 +end interface +interface + integer function trexio_write_ecp_non_local_num_n_max_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_ecp_non_local_num_n_max_32 +end interface +interface + integer function trexio_write_basis_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_basis_num_32 +end interface +interface + integer function trexio_write_basis_prim_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_basis_prim_num_32 +end interface +interface + integer function trexio_write_ao_cartesian_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_ao_cartesian_32 +end interface +interface + integer function trexio_write_ao_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_ao_num_32 +end interface +interface + integer function trexio_write_mo_num_32 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_mo_num_32 +end interface +interface + integer function trexio_write_metadata_code_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in), value :: num + end function trexio_write_metadata_code_num_64 +end interface +interface + integer function trexio_write_metadata_author_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in), value :: num + end function trexio_write_metadata_author_num_64 +end interface +interface + integer function trexio_write_electron_up_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in), value :: num + end function trexio_write_electron_up_num_64 +end interface +interface + integer function trexio_write_electron_dn_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in), value :: num + end function trexio_write_electron_dn_num_64 +end interface +interface + integer function trexio_write_nucleus_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in), value :: num + end function trexio_write_nucleus_num_64 +end interface +interface + integer function trexio_write_ecp_local_num_n_max_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in), value :: num + end function trexio_write_ecp_local_num_n_max_64 +end interface +interface + integer function trexio_write_ecp_non_local_num_n_max_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in), value :: num + end function trexio_write_ecp_non_local_num_n_max_64 +end interface +interface + integer function trexio_write_basis_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in), value :: num + end function trexio_write_basis_num_64 +end interface +interface + integer function trexio_write_basis_prim_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in), value :: num + end function trexio_write_basis_prim_num_64 +end interface +interface + integer function trexio_write_ao_cartesian_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in), value :: num + end function trexio_write_ao_cartesian_64 +end interface +interface + integer function trexio_write_ao_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in), value :: num + end function trexio_write_ao_num_64 +end interface +interface + integer function trexio_write_mo_num_64 (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(8), intent(in), value :: num + end function trexio_write_mo_num_64 +end interface +interface + integer function trexio_write_metadata_code_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_metadata_code_num +end interface +interface + integer function trexio_write_metadata_author_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_metadata_author_num +end interface +interface + integer function trexio_write_electron_up_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_electron_up_num +end interface +interface + integer function trexio_write_electron_dn_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_electron_dn_num +end interface +interface + integer function trexio_write_nucleus_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_nucleus_num +end interface +interface + integer function trexio_write_ecp_local_num_n_max (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_ecp_local_num_n_max +end interface +interface + integer function trexio_write_ecp_non_local_num_n_max (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_ecp_non_local_num_n_max +end interface +interface + integer function trexio_write_basis_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_basis_num +end interface +interface + integer function trexio_write_basis_prim_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_basis_prim_num +end interface +interface + integer function trexio_write_ao_cartesian (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_ao_cartesian +end interface +interface + integer function trexio_write_ao_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_ao_num +end interface +interface + integer function trexio_write_mo_num (trex_file, num) bind(C) + use, intrinsic :: iso_c_binding + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: num + end function trexio_write_mo_num +end interface +contains + integer(8) function trexio_open (filename, mode, backend) + use, intrinsic :: iso_c_binding, only : c_null_char + implicit none + character(len=*), intent(in) :: filename + character, intent(in), value :: mode + integer(trexio_backend), intent(in), value :: backend + character(len=len_trim(filename)+1) :: filename_c + integer :: rc + + filename_c = trim(filename) // c_null_char + trexio_open = trexio_open_c(filename_c, mode, backend) + if (trexio_open == 0_8) then + return + endif + rc = trexio_set_one_based(trexio_open) + if (rc /= TREXIO_SUCCESS) then + rc = trexio_close(trexio_open) + trexio_open = 0_8 + endif + end function trexio_open + +subroutine trexio_strarray2str(str_array, max_num_str, max_len_str, str_res) + use, intrinsic :: iso_c_binding, only : c_null_char + implicit none + + integer(8), intent(in), value :: max_num_str ! number of elements in strign array + integer, intent(in), value :: max_len_str ! maximum length of a string in an array + character(len=*), intent(in) :: str_array(*) + character(len=:), allocatable, intent(out) :: str_res + integer :: i + + str_res = '' + do i = 1, max_num_str + str_res = str_res // trim(str_array(i)) // TREXIO_DELIM + enddo + str_res = str_res // c_null_char + +end subroutine trexio_strarray2str + +subroutine trexio_str2strarray(str_flat, max_num_str, max_len_str, str_array) + implicit none + + integer(8), intent(in), value :: max_num_str ! number of elements in strign array + integer, intent(in), value :: max_len_str ! maximum length of a string in an array + character, intent(in) :: str_flat(*) + character(len=*), intent(inout) :: str_array(*) + + character(len=max_len_str) :: tmp_str + integer :: i, j, k, ind, offset + integer(8) :: len_flat + + len_flat = (max_len_str+1)*max_num_str + 1 + + ind=1 + offset=1 + do i=1,max_num_str + k = 1 + tmp_str='' + do j=ind,len_flat + if (str_flat(j) == TREXIO_DELIM) then + ind=j+1 + exit + endif + tmp_str(k:k) = str_flat(j) + k = k + 1 + enddo + str_array(i)=tmp_str + offset=ind + enddo + +end subroutine trexio_str2strarray + +subroutine trexio_assert(trexio_rc, check_rc, success_message) + implicit none + + integer, intent(in), value :: trexio_rc + integer, intent(in), value :: check_rc + character(len=*), intent(in), optional :: success_message + + character*(128) :: str + + if (trexio_rc == check_rc) then + if (present(success_message)) write(*,*) success_message + else + call trexio_string_of_error(trexio_rc, str) + print *, trim(str) + call exit(1) + endif + +end subroutine trexio_assert +integer function trexio_read_metadata_description (trex_file, str, max_str_len) + implicit none + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: max_str_len + character, intent(out) :: str(*) + + trexio_read_metadata_description = trexio_read_metadata_description_c(trex_file, str, max_str_len) + +end function trexio_read_metadata_description +integer function trexio_read_nucleus_point_group (trex_file, str, max_str_len) + implicit none + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: max_str_len + character, intent(out) :: str(*) + + trexio_read_nucleus_point_group = trexio_read_nucleus_point_group_c(trex_file, str, max_str_len) + +end function trexio_read_nucleus_point_group +integer function trexio_read_basis_type (trex_file, str, max_str_len) + implicit none + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: max_str_len + character, intent(out) :: str(*) + + trexio_read_basis_type = trexio_read_basis_type_c(trex_file, str, max_str_len) + +end function trexio_read_basis_type +integer function trexio_read_mo_type (trex_file, str, max_str_len) + implicit none + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: max_str_len + character, intent(out) :: str(*) + + trexio_read_mo_type = trexio_read_mo_type_c(trex_file, str, max_str_len) + +end function trexio_read_mo_type +integer function trexio_read_metadata_code (trex_file, dset, max_str_len) + implicit none + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: max_str_len + character(len=*), intent(inout) :: dset(*) + + character, allocatable :: str_compiled(:) + integer(8) :: metadata_code_num + integer :: rc + + rc = trexio_read_metadata_code_num_64(trex_file, metadata_code_num) + if (rc /= TREXIO_SUCCESS) trexio_read_metadata_code = rc + + allocate(str_compiled(metadata_code_num*(max_str_len+1)+1)) + + rc = trexio_read_metadata_code_low(trex_file, str_compiled, max_str_len) + if (rc /= TREXIO_SUCCESS) then + deallocate(str_compiled) + trexio_read_metadata_code = rc + else + call trexio_str2strarray(str_compiled, metadata_code_num, max_str_len, dset) + deallocate(str_compiled) + trexio_read_metadata_code = TREXIO_SUCCESS + endif + +end function trexio_read_metadata_code +integer function trexio_read_metadata_author (trex_file, dset, max_str_len) + implicit none + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: max_str_len + character(len=*), intent(inout) :: dset(*) + + character, allocatable :: str_compiled(:) + integer(8) :: metadata_author_num + integer :: rc + + rc = trexio_read_metadata_author_num_64(trex_file, metadata_author_num) + if (rc /= TREXIO_SUCCESS) trexio_read_metadata_author = rc + + allocate(str_compiled(metadata_author_num*(max_str_len+1)+1)) + + rc = trexio_read_metadata_author_low(trex_file, str_compiled, max_str_len) + if (rc /= TREXIO_SUCCESS) then + deallocate(str_compiled) + trexio_read_metadata_author = rc + else + call trexio_str2strarray(str_compiled, metadata_author_num, max_str_len, dset) + deallocate(str_compiled) + trexio_read_metadata_author = TREXIO_SUCCESS + endif + +end function trexio_read_metadata_author +integer function trexio_read_nucleus_label (trex_file, dset, max_str_len) + implicit none + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: max_str_len + character(len=*), intent(inout) :: dset(*) + + character, allocatable :: str_compiled(:) + integer(8) :: nucleus_num + integer :: rc + + rc = trexio_read_nucleus_num_64(trex_file, nucleus_num) + if (rc /= TREXIO_SUCCESS) trexio_read_nucleus_label = rc + + allocate(str_compiled(nucleus_num*(max_str_len+1)+1)) + + rc = trexio_read_nucleus_label_low(trex_file, str_compiled, max_str_len) + if (rc /= TREXIO_SUCCESS) then + deallocate(str_compiled) + trexio_read_nucleus_label = rc + else + call trexio_str2strarray(str_compiled, nucleus_num, max_str_len, dset) + deallocate(str_compiled) + trexio_read_nucleus_label = TREXIO_SUCCESS + endif + +end function trexio_read_nucleus_label +integer function trexio_read_mo_class (trex_file, dset, max_str_len) + implicit none + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: max_str_len + character(len=*), intent(inout) :: dset(*) + + character, allocatable :: str_compiled(:) + integer(8) :: mo_num + integer :: rc + + rc = trexio_read_mo_num_64(trex_file, mo_num) + if (rc /= TREXIO_SUCCESS) trexio_read_mo_class = rc + + allocate(str_compiled(mo_num*(max_str_len+1)+1)) + + rc = trexio_read_mo_class_low(trex_file, str_compiled, max_str_len) + if (rc /= TREXIO_SUCCESS) then + deallocate(str_compiled) + trexio_read_mo_class = rc + else + call trexio_str2strarray(str_compiled, mo_num, max_str_len, dset) + deallocate(str_compiled) + trexio_read_mo_class = TREXIO_SUCCESS + endif + +end function trexio_read_mo_class +integer function trexio_read_mo_symmetry (trex_file, dset, max_str_len) + implicit none + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: max_str_len + character(len=*), intent(inout) :: dset(*) + + character, allocatable :: str_compiled(:) + integer(8) :: mo_num + integer :: rc + + rc = trexio_read_mo_num_64(trex_file, mo_num) + if (rc /= TREXIO_SUCCESS) trexio_read_mo_symmetry = rc + + allocate(str_compiled(mo_num*(max_str_len+1)+1)) + + rc = trexio_read_mo_symmetry_low(trex_file, str_compiled, max_str_len) + if (rc /= TREXIO_SUCCESS) then + deallocate(str_compiled) + trexio_read_mo_symmetry = rc + else + call trexio_str2strarray(str_compiled, mo_num, max_str_len, dset) + deallocate(str_compiled) + trexio_read_mo_symmetry = TREXIO_SUCCESS + endif + +end function trexio_read_mo_symmetry +integer function trexio_write_metadata_description (trex_file, str, max_str_len) + use, intrinsic :: iso_c_binding, only : c_null_char + implicit none + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: max_str_len + character(len=*), intent(in) :: str + + character(len=len_trim(str)+1) :: str_c + + str_c = trim(str) // c_null_char + + trexio_write_metadata_description = trexio_write_metadata_description_c(trex_file, str_c, max_str_len) + +end function trexio_write_metadata_description +integer function trexio_write_nucleus_point_group (trex_file, str, max_str_len) + use, intrinsic :: iso_c_binding, only : c_null_char + implicit none + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: max_str_len + character(len=*), intent(in) :: str + + character(len=len_trim(str)+1) :: str_c + + str_c = trim(str) // c_null_char + + trexio_write_nucleus_point_group = trexio_write_nucleus_point_group_c(trex_file, str_c, max_str_len) + +end function trexio_write_nucleus_point_group +integer function trexio_write_basis_type (trex_file, str, max_str_len) + use, intrinsic :: iso_c_binding, only : c_null_char + implicit none + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: max_str_len + character(len=*), intent(in) :: str + + character(len=len_trim(str)+1) :: str_c + + str_c = trim(str) // c_null_char + + trexio_write_basis_type = trexio_write_basis_type_c(trex_file, str_c, max_str_len) + +end function trexio_write_basis_type +integer function trexio_write_mo_type (trex_file, str, max_str_len) + use, intrinsic :: iso_c_binding, only : c_null_char + implicit none + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: max_str_len + character(len=*), intent(in) :: str + + character(len=len_trim(str)+1) :: str_c + + str_c = trim(str) // c_null_char + + trexio_write_mo_type = trexio_write_mo_type_c(trex_file, str_c, max_str_len) + +end function trexio_write_mo_type +integer function trexio_write_metadata_code (trex_file, dset, max_str_len) + implicit none + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: max_str_len + character(len=*), intent(in) :: dset(*) + + character(len=:), allocatable :: str_compiled + integer(8) :: metadata_code_num + integer :: rc + + rc = trexio_read_metadata_code_num_64(trex_file, metadata_code_num) + if (rc /= TREXIO_SUCCESS) then + trexio_write_metadata_code = rc + else + call trexio_strarray2str(dset, metadata_code_num, max_str_len, str_compiled) + trexio_write_metadata_code = trexio_write_metadata_code_low(trex_file, str_compiled, max_str_len) + endif + +end function trexio_write_metadata_code +integer function trexio_write_metadata_author (trex_file, dset, max_str_len) + implicit none + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: max_str_len + character(len=*), intent(in) :: dset(*) + + character(len=:), allocatable :: str_compiled + integer(8) :: metadata_author_num + integer :: rc + + rc = trexio_read_metadata_author_num_64(trex_file, metadata_author_num) + if (rc /= TREXIO_SUCCESS) then + trexio_write_metadata_author = rc + else + call trexio_strarray2str(dset, metadata_author_num, max_str_len, str_compiled) + trexio_write_metadata_author = trexio_write_metadata_author_low(trex_file, str_compiled, max_str_len) + endif + +end function trexio_write_metadata_author +integer function trexio_write_nucleus_label (trex_file, dset, max_str_len) + implicit none + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: max_str_len + character(len=*), intent(in) :: dset(*) + + character(len=:), allocatable :: str_compiled + integer(8) :: nucleus_num + integer :: rc + + rc = trexio_read_nucleus_num_64(trex_file, nucleus_num) + if (rc /= TREXIO_SUCCESS) then + trexio_write_nucleus_label = rc + else + call trexio_strarray2str(dset, nucleus_num, max_str_len, str_compiled) + trexio_write_nucleus_label = trexio_write_nucleus_label_low(trex_file, str_compiled, max_str_len) + endif + +end function trexio_write_nucleus_label +integer function trexio_write_mo_class (trex_file, dset, max_str_len) + implicit none + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: max_str_len + character(len=*), intent(in) :: dset(*) + + character(len=:), allocatable :: str_compiled + integer(8) :: mo_num + integer :: rc + + rc = trexio_read_mo_num_64(trex_file, mo_num) + if (rc /= TREXIO_SUCCESS) then + trexio_write_mo_class = rc + else + call trexio_strarray2str(dset, mo_num, max_str_len, str_compiled) + trexio_write_mo_class = trexio_write_mo_class_low(trex_file, str_compiled, max_str_len) + endif + +end function trexio_write_mo_class +integer function trexio_write_mo_symmetry (trex_file, dset, max_str_len) + implicit none + integer(8), intent(in), value :: trex_file + integer(4), intent(in), value :: max_str_len + character(len=*), intent(in) :: dset(*) + + character(len=:), allocatable :: str_compiled + integer(8) :: mo_num + integer :: rc + + rc = trexio_read_mo_num_64(trex_file, mo_num) + if (rc /= TREXIO_SUCCESS) then + trexio_write_mo_symmetry = rc + else + call trexio_strarray2str(dset, mo_num, max_str_len, str_compiled) + trexio_write_mo_symmetry = trexio_write_mo_symmetry_low(trex_file, str_compiled, max_str_len) + endif + +end function trexio_write_mo_symmetry +end module trexio diff --git a/devel/trexio/trexio_file.irp.f b/devel/trexio/trexio_file.irp.f new file mode 100644 index 0000000..c989774 --- /dev/null +++ b/devel/trexio/trexio_file.irp.f @@ -0,0 +1,20 @@ +BEGIN_PROVIDER [ character*(1024), trexio_filename ] + implicit none + BEGIN_DOC + ! Name of the TREXIO file + END_DOC + character*(1024) :: prefix + + trexio_filename = trexio_file + + if (trexio_file == 'None') then + prefix = trim(ezfio_work_dir)//trim(ezfio_filename) + if (backend == 0) then + trexio_filename = trim(prefix)//'.h5' + else if (backend == 1) then + trexio_filename = trim(prefix) + endif + endif +END_PROVIDER + +