From db08b90945926b41c46a49f3048a3ac5af686d45 Mon Sep 17 00:00:00 2001 From: eginer Date: Mon, 28 Mar 2022 16:48:24 +0200 Subject: [PATCH 1/8] added save_wf_unormalized --- src/determinants/determinants.irp.f | 65 +++++++++++++++++++++++++++++ 1 file changed, 65 insertions(+) diff --git a/src/determinants/determinants.irp.f b/src/determinants/determinants.irp.f index b8c8658f..5b12a6d9 100644 --- a/src/determinants/determinants.irp.f +++ b/src/determinants/determinants.irp.f @@ -587,6 +587,71 @@ subroutine save_wavefunction_general(ndet,nstates,psidet,dim_psicoef,psicoef) end +subroutine save_wavefunction_general_unormalized(ndet,nstates,psidet,dim_psicoef,psicoef) + implicit none + BEGIN_DOC + ! Save the wave function into the |EZFIO| file + END_DOC + use bitmasks + include 'constants.include.F' + integer, intent(in) :: ndet,nstates,dim_psicoef + integer(bit_kind), intent(in) :: psidet(N_int,2,ndet) + double precision, intent(in) :: psicoef(dim_psicoef,nstates) + integer*8, allocatable :: psi_det_save(:,:,:) + double precision, allocatable :: psi_coef_save(:,:) + + double precision :: accu_norm + integer :: i,j,k, ndet_qp_edit + + if (mpi_master) then + ndet_qp_edit = min(ndet,N_det_qp_edit) + + call ezfio_set_determinants_N_int(N_int) + call ezfio_set_determinants_bit_kind(bit_kind) + call ezfio_set_determinants_N_det(ndet) + call ezfio_set_determinants_N_det_qp_edit(ndet_qp_edit) + call ezfio_set_determinants_n_states(nstates) + call ezfio_set_determinants_mo_label(mo_label) + + allocate (psi_det_save(N_int,2,ndet)) + do i=1,ndet + do j=1,2 + do k=1,N_int + psi_det_save(k,j,i) = transfer(psidet(k,j,i),1_8) + enddo + enddo + enddo + call ezfio_set_determinants_psi_det(psi_det_save) + call ezfio_set_determinants_psi_det_qp_edit(psi_det_save) + deallocate (psi_det_save) + + allocate (psi_coef_save(ndet,nstates)) + do k=1,nstates + do i=1,ndet + psi_coef_save(i,k) = psicoef(i,k) + enddo + enddo + + call ezfio_set_determinants_psi_coef(psi_coef_save) + deallocate (psi_coef_save) + + allocate (psi_coef_save(ndet_qp_edit,nstates)) + do k=1,nstates + do i=1,ndet_qp_edit + psi_coef_save(i,k) = psicoef(i,k) + enddo + enddo + + call ezfio_set_determinants_psi_coef_qp_edit(psi_coef_save) + deallocate (psi_coef_save) + + call write_int(6,ndet,'Saved determinants') + endif +end + + + + subroutine save_wavefunction_specified(ndet,nstates,psidet,psicoef,ndetsave,index_det_save) implicit none From e99e976c227f5c9c1c95f4b13af4aed406f4b5cd Mon Sep 17 00:00:00 2001 From: eginer Date: Wed, 15 Jun 2022 19:39:01 +0200 Subject: [PATCH 2/8] added pbe_ueg_self_contained.irp.f --- .../pbe_ueg_self_contained.irp.f | 62 +++++++++++++++++++ src/basis_correction/print_su_pbe_ot.irp.f | 1 + src/basis_correction/weak_corr_func.irp.f | 51 +++++++++++++++ src/dft_utils_func/ecmd_pbe_general.irp.f | 2 +- 4 files changed, 115 insertions(+), 1 deletion(-) create mode 100644 src/basis_correction/pbe_ueg_self_contained.irp.f diff --git a/src/basis_correction/pbe_ueg_self_contained.irp.f b/src/basis_correction/pbe_ueg_self_contained.irp.f new file mode 100644 index 00000000..afedfc9c --- /dev/null +++ b/src/basis_correction/pbe_ueg_self_contained.irp.f @@ -0,0 +1,62 @@ +double precision function ecmd_pbe_ueg_self_cont(dens,spin_pol,mu,e_PBE) + implicit none + ! dens = total density + ! spin_pol = spin_polarization (n_a - n_b)/dens + ! e_PBE = PBE correlation (mu=0) energy evaluated at (dens,spin_pol,grad_rho) + ! e_PBE = epsilon_PBE * dens + ! dens = a + b + ! spin_pol = (a - b)/(a+b) + ! spin_pol * dens = a - b + ! a - b + a+b = 2 a + ! a - b - a - b = - 2b + double precision, intent(in) :: dens,spin_pol,mu,e_PBE + double precision :: rho_a,rho_b,pi,g0_UEG_func,denom,beta + pi = dacos(-1.d0) + rho_a = (dens * spin_pol + dens)*0.5d0 + rho_b = (dens - dens * spin_pol)*0.5d0 + if(mu == 0.d0) then + ecmd_pbe_ueg_self_cont = e_PBE + else +! note: the on-top pair density is (1-zeta^2) rhoc^2 g0 = 4 rhoa * rhob * g0 + denom = (-2.d0+sqrt(2d0))*sqrt(2.d0*pi) * 4.d0*rho_a*rho_b*g0_UEG_func(rho_a,rho_b) + if (dabs(denom) > 1.d-12) then + beta = (3.d0*e_PBE)/denom + ecmd_pbe_ueg_self_cont=e_PBE/(1.d0+beta*mu**3) + else + ecmd_pbe_ueg_self_cont=0.d0 + endif + endif +end + +double precision function g0_UEG_func(rho_a,rho_b) +! Pair distribution function g0(n_alpha,n_beta) of the Colombic UEG +! +! Taken from Eq. (46) P. Gori-Giorgi and A. Savin, Phys. Rev. A 73, 032506 (2006). + implicit none + double precision, intent(in) :: rho_a,rho_b + double precision :: rho,pi,x + double precision :: B, C, D, E, d2, rs, ahd + rho = rho_a+rho_b + pi = 4d0 * datan(1d0) + ahd = -0.36583d0 + d2 = 0.7524d0 + B = -2d0 * ahd - d2 + C = 0.08193d0 + D = -0.01277d0 + E = 0.001859d0 + x = -d2*rs + if (dabs(rho) > 1.d-20) then + rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19 + x = -d2*rs + if(dabs(x).lt.50.d0)then + g0_UEG_func= 0.5d0 * (1d0+ rs* (-B + rs*(C + rs*(D + rs*E))))*dexp(x) + else + g0_UEG_func= 0.d0 + endif + else + g0_UEG_func= 0.d0 + endif + g0_UEG_func = max(g0_UEG_func,1.d-14) + +end + diff --git a/src/basis_correction/print_su_pbe_ot.irp.f b/src/basis_correction/print_su_pbe_ot.irp.f index 49f90ade..dcd4b6f1 100644 --- a/src/basis_correction/print_su_pbe_ot.irp.f +++ b/src/basis_correction/print_su_pbe_ot.irp.f @@ -20,6 +20,7 @@ subroutine print_su_pbe_ot integer :: istate do istate = 1, N_states write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate) + write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ecmd_pbe_ueg_test , state ',istate,' = ',ecmd_pbe_ueg_test(istate) enddo do istate = 1, N_states write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD SU-PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate) diff --git a/src/basis_correction/weak_corr_func.irp.f b/src/basis_correction/weak_corr_func.irp.f index 6af5e49d..4d4f7075 100644 --- a/src/basis_correction/weak_corr_func.irp.f +++ b/src/basis_correction/weak_corr_func.irp.f @@ -81,3 +81,54 @@ BEGIN_PROVIDER [double precision, ecmd_pbe_ueg_mu_of_r, (N_states)] print*,'Time for the ecmd_pbe_ueg_mu_of_r:',wall1-wall0 END_PROVIDER + +BEGIN_PROVIDER [double precision, ecmd_pbe_ueg_test, (N_states)] +BEGIN_DOC +! test of the routines contained in pbe_ueg_self_contained.irp.f +END_DOC +implicit none +double precision :: weight +integer :: ipoint,istate,m +double precision :: mu,rho_a,rho_b +double precision :: dens,spin_pol,grad_rho,e_PBE,delta_rho +double precision :: ecmd_pbe_ueg_self_cont,eps_c_md_PBE +ecmd_pbe_ueg_test = 0.d0 + +do istate = 1, N_states + do ipoint = 1, n_points_final_grid + weight=final_weight_at_r_vector(ipoint) + + ! mu(r) defined by Eq. (37) of J. Chem. Phys. 149, 194301 (2018) + mu = mu_of_r_prov(ipoint,istate) + + ! conversion from rho_a,rho_b --> dens,spin_pol + rho_a = one_e_dm_and_grad_alpha_in_r(4,ipoint,istate) + rho_b = one_e_dm_and_grad_beta_in_r(4,ipoint,istate) + dens = rho_a + rho_b + spin_pol = (rho_a - rho_b)/(max(dens,1.d-12)) + delta_rho = rho_a - rho_b + + ! conversion from grad_rho_a ... to sigma + double precision :: grad_rho_a(3),grad_rho_b(3),grad_rho_a_2(3),grad_rho_b_2(3),grad_rho_a_b(3) + double precision :: sigmacc,sigmaco,sigmaoo + grad_rho_b(1:3) = one_e_dm_and_grad_beta_in_r(1:3,ipoint,istate) + grad_rho_a(1:3) = one_e_dm_and_grad_alpha_in_r(1:3,ipoint,istate) + grad_rho_a_2 = 0.d0 + grad_rho_b_2 = 0.d0 + grad_rho_a_b = 0.d0 + do m = 1, 3 + grad_rho_a_2 += grad_rho_a(m)*grad_rho_a(m) + grad_rho_b_2 += grad_rho_b(m)*grad_rho_b(m) + grad_rho_a_b += grad_rho_a(m)*grad_rho_b(m) + enddo + call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,sigmaoo,sigmacc,sigmaco) + + ! call the PBE energy + call ec_pbe_only(0.d0,dens,delta_rho,sigmacc,sigmaco,sigmaoo,e_PBE) + eps_c_md_PBE = ecmd_pbe_ueg_self_cont(dens,spin_pol,mu,e_PBE) + + ecmd_pbe_ueg_test(istate) += eps_c_md_PBE * weight + enddo +enddo +! +END_PROVIDER diff --git a/src/dft_utils_func/ecmd_pbe_general.irp.f b/src/dft_utils_func/ecmd_pbe_general.irp.f index cf58092c..48f1608d 100644 --- a/src/dft_utils_func/ecmd_pbe_general.irp.f +++ b/src/dft_utils_func/ecmd_pbe_general.irp.f @@ -57,4 +57,4 @@ subroutine ec_md_pbe_on_top_general(mu,rho_a,rho_b,grad_rho_a,grad_rho_b,on_top, endif end - + From a407d7e15668f40da1c0bf12d1fc0a450ed69ba0 Mon Sep 17 00:00:00 2001 From: eginer Date: Fri, 17 Jun 2022 15:04:32 +0200 Subject: [PATCH 3/8] added test_ueg_self_contained.irp.f --- .../pbe_ueg_self_contained.irp.f | 13 +-- src/basis_correction/print_su_pbe_ot.irp.f | 6 +- .../test_ueg_self_contained.irp.f | 84 +++++++++++++++++++ src/becke_numerical_grid/grid_becke.irp.f | 6 +- 4 files changed, 95 insertions(+), 14 deletions(-) create mode 100644 src/basis_correction/test_ueg_self_contained.irp.f diff --git a/src/basis_correction/pbe_ueg_self_contained.irp.f b/src/basis_correction/pbe_ueg_self_contained.irp.f index afedfc9c..1dbc5e17 100644 --- a/src/basis_correction/pbe_ueg_self_contained.irp.f +++ b/src/basis_correction/pbe_ueg_self_contained.irp.f @@ -2,13 +2,8 @@ double precision function ecmd_pbe_ueg_self_cont(dens,spin_pol,mu,e_PBE) implicit none ! dens = total density ! spin_pol = spin_polarization (n_a - n_b)/dens - ! e_PBE = PBE correlation (mu=0) energy evaluated at (dens,spin_pol,grad_rho) - ! e_PBE = epsilon_PBE * dens - ! dens = a + b - ! spin_pol = (a - b)/(a+b) - ! spin_pol * dens = a - b - ! a - b + a+b = 2 a - ! a - b - a - b = - 2b + ! e_PBE = PBE correlation (mu=0) energy evaluated at dens,spin_pol (and grad_rho) + ! e_PBE = epsilon_PBE * dens which means that it is not the energy density but the energy density X the density double precision, intent(in) :: dens,spin_pol,mu,e_PBE double precision :: rho_a,rho_b,pi,g0_UEG_func,denom,beta pi = dacos(-1.d0) @@ -31,7 +26,7 @@ end double precision function g0_UEG_func(rho_a,rho_b) ! Pair distribution function g0(n_alpha,n_beta) of the Colombic UEG ! -! Taken from Eq. (46) P. Gori-Giorgi and A. Savin, Phys. Rev. A 73, 032506 (2006). +! Taken from Eq. (46) P. Gori-Giorgi and A. Savin, Phys. Rev. A 73, 032506 (2006). implicit none double precision, intent(in) :: rho_a,rho_b double precision :: rho,pi,x @@ -46,7 +41,7 @@ double precision function g0_UEG_func(rho_a,rho_b) E = 0.001859d0 x = -d2*rs if (dabs(rho) > 1.d-20) then - rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) ! JT: serious bug fixed 20/03/19 + rs = (3d0 / (4d0*pi*rho))**(1d0/3d0) x = -d2*rs if(dabs(x).lt.50.d0)then g0_UEG_func= 0.5d0 * (1d0+ rs* (-B + rs*(C + rs*(D + rs*E))))*dexp(x) diff --git a/src/basis_correction/print_su_pbe_ot.irp.f b/src/basis_correction/print_su_pbe_ot.irp.f index dcd4b6f1..1d9416e5 100644 --- a/src/basis_correction/print_su_pbe_ot.irp.f +++ b/src/basis_correction/print_su_pbe_ot.irp.f @@ -22,8 +22,8 @@ subroutine print_su_pbe_ot write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate) write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ecmd_pbe_ueg_test , state ',istate,' = ',ecmd_pbe_ueg_test(istate) enddo - do istate = 1, N_states - write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD SU-PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate) - enddo +! do istate = 1, N_states +! write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD SU-PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate) +! enddo end diff --git a/src/basis_correction/test_ueg_self_contained.irp.f b/src/basis_correction/test_ueg_self_contained.irp.f new file mode 100644 index 00000000..7f08b875 --- /dev/null +++ b/src/basis_correction/test_ueg_self_contained.irp.f @@ -0,0 +1,84 @@ +program test_sc + implicit none + integer :: m + double precision :: r(3),f_hf,on_top,mu,sqpi + double precision :: rho_a,rho_b,w_hf,dens,delta_rho,e_pbe + double precision :: grad_rho_a(3),grad_rho_b(3),grad_rho_a_2(3),grad_rho_b_2(3),grad_rho_a_b(3) + double precision :: sigmacc,sigmaco,sigmaoo,spin_pol + double precision :: eps_c_md_PBE , ecmd_pbe_ueg_self_cont + r = 0.D0 + r(3) = 1.D0 + call f_HF_valence_ab(r,r,f_hf,on_top) + sqpi = dsqrt(dacos(-1.d0)) + if(on_top.le.1.d-12.or.f_hf.le.0.d0.or.f_hf * on_top.lt.0.d0)then + w_hf = 1.d+10 + else + w_hf = f_hf / on_top + endif + mu = sqpi * 0.5d0 * w_hf + call density_and_grad_alpha_beta(r,rho_a,rho_b, grad_rho_a, grad_rho_b) + dens = rho_a + rho_b + delta_rho = rho_a - rho_b + spin_pol = delta_rho/(max(1.d-10,dens)) + grad_rho_a_2 = 0.d0 + grad_rho_b_2 = 0.d0 + grad_rho_a_b = 0.d0 + do m = 1, 3 + grad_rho_a_2 += grad_rho_a(m)*grad_rho_a(m) + grad_rho_b_2 += grad_rho_b(m)*grad_rho_b(m) + grad_rho_a_b += grad_rho_a(m)*grad_rho_b(m) + enddo + call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,sigmaoo,sigmacc,sigmaco) + + ! call the PBE energy + print*,'f_hf,on_top = ',f_hf,on_top + print*,'mu = ',mu + print*,'dens,spin_pol',dens,spin_pol + call ec_pbe_only(0.d0,dens,delta_rho,sigmacc,sigmaco,sigmaoo,e_PBE) + print*,'e_PBE = ',e_PBE + eps_c_md_PBE = ecmd_pbe_ueg_self_cont(dens,spin_pol,mu,e_PBE) + print*,'eps_c_md_PBE = ',eps_c_md_PBE + + print*,'' + print*,'' + print*,'' + print*,'energy_c' ,energy_c + + integer::ipoint + double precision :: weight , accu + accu = 0.d0 + do ipoint = 1, n_points_final_grid + r = final_grid_points(:,ipoint) + weight = final_weight_at_r_vector(ipoint) + call f_HF_valence_ab(r,r,f_hf,on_top) + sqpi = dsqrt(dacos(-1.d0)) + if(on_top.le.1.d-12.or.f_hf.le.0.d0.or.f_hf * on_top.lt.0.d0)then + w_hf = 1.d+10 + else + w_hf = f_hf / on_top + endif + mu = sqpi * 0.5d0 * w_hf + call density_and_grad_alpha_beta(r,rho_a,rho_b, grad_rho_a, grad_rho_b) + dens = rho_a + rho_b + delta_rho = rho_a - rho_b + spin_pol = delta_rho/(max(1.d-10,dens)) + grad_rho_a_2 = 0.d0 + grad_rho_b_2 = 0.d0 + grad_rho_a_b = 0.d0 + do m = 1, 3 + grad_rho_a_2 += grad_rho_a(m)*grad_rho_a(m) + grad_rho_b_2 += grad_rho_b(m)*grad_rho_b(m) + grad_rho_a_b += grad_rho_a(m)*grad_rho_b(m) + enddo + call grad_rho_ab_to_grad_rho_oc(grad_rho_a_2,grad_rho_b_2,grad_rho_a_b,sigmaoo,sigmacc,sigmaco) + ! call the PBE energy + call ec_pbe_only(0.d0,dens,delta_rho,sigmacc,sigmaco,sigmaoo,e_PBE) + eps_c_md_PBE = ecmd_pbe_ueg_self_cont(dens,spin_pol,mu,e_PBE) + write(33,'(100(F16.10,X))')r(:), weight, w_hf, on_top, mu, dens, spin_pol, e_PBE, eps_c_md_PBE + accu += weight * eps_c_md_PBE + enddo + print*,'accu = ',accu + write(*, *) ' ECMD PBE-UEG ',ecmd_pbe_ueg_mu_of_r(1) + write(*, *) ' ecmd_pbe_ueg_test ',ecmd_pbe_ueg_test(1) + +end diff --git a/src/becke_numerical_grid/grid_becke.irp.f b/src/becke_numerical_grid/grid_becke.irp.f index 79f15c9a..48fd041a 100644 --- a/src/becke_numerical_grid/grid_becke.irp.f +++ b/src/becke_numerical_grid/grid_becke.irp.f @@ -64,7 +64,8 @@ END_PROVIDER END_PROVIDER -BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_angular,n_points_radial_grid,nucl_num)] + BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_angular,n_points_radial_grid,nucl_num)] +&BEGIN_PROVIDER [double precision, radial_points_per_atom, (n_points_radial_grid,nucl_num)] BEGIN_DOC ! x,y,z coordinates of grid points used for integration in 3d space END_DOC @@ -72,6 +73,7 @@ BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_ integer :: i,j,k double precision :: dr,x_ref,y_ref,z_ref double precision :: knowles_function + radial_points_per_atom = 0.D0 do i = 1, nucl_num x_ref = nucl_coord(i,1) y_ref = nucl_coord(i,2) @@ -83,7 +85,7 @@ BEGIN_PROVIDER [double precision, grid_points_per_atom, (3,n_points_integration_ ! value of the radial coordinate for the integration r = knowles_function(alpha_knowles(grid_atomic_number(i)),m_knowles,x) - + radial_points_per_atom(j,i) = r ! explicit values of the grid points centered around each atom do k = 1, n_points_integration_angular grid_points_per_atom(1,k,j,i) = & From eb4d6f254f7e6186d9db8acb5aea1836f54223df Mon Sep 17 00:00:00 2001 From: eginer Date: Wed, 29 Jun 2022 17:44:04 +0200 Subject: [PATCH 4/8] added Abdallah's non hermit davidson --- .../dav_ext_rout_nonsym_B1space.irp.f | 608 ++++++++++++++++++ 1 file changed, 608 insertions(+) create mode 100644 src/dav_general_mat/dav_ext_rout_nonsym_B1space.irp.f diff --git a/src/dav_general_mat/dav_ext_rout_nonsym_B1space.irp.f b/src/dav_general_mat/dav_ext_rout_nonsym_B1space.irp.f new file mode 100644 index 00000000..c5127861 --- /dev/null +++ b/src/dav_general_mat/dav_ext_rout_nonsym_B1space.irp.f @@ -0,0 +1,608 @@ + +! --- + +subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N_st, N_st_diag_in, converged, hcalc) + + use mmap_module + + BEGIN_DOC + ! Generic modified-Davidson diagonalization + ! + ! H_jj : specific diagonal H matrix elements to diagonalize de Davidson + ! + ! u_in : guess coefficients on the various states. Overwritten on exit by right eigenvectors + ! + ! sze : Number of determinants + ! + ! N_st : Number of eigenstates + ! + ! N_st_diag_in : Number of states in which H is diagonalized. Assumed > N_st + ! + ! Initial guess vectors are not necessarily orthonormal + ! + ! hcalc subroutine to compute W = H U (see routine hcalc_template for template of input/output) + END_DOC + + implicit none + + integer, intent(in) :: sze, N_st, N_st_diag_in + double precision, intent(in) :: H_jj(sze) + logical, intent(inout) :: converged + double precision, intent(inout) :: u_in(sze,N_st_diag_in) + double precision, intent(out) :: energies(N_st) + external hcalc + + character*(16384) :: write_buffer + integer :: iter, N_st_diag + integer :: i, j, k, m + integer :: iter2, itertot + logical :: disk_based + integer :: shift, shift2, itermax + integer :: nproc_target + integer :: order(N_st_diag_in) + double precision :: to_print(2,N_st) + double precision :: r1, r2, alpha + double precision :: cpu, wall + double precision :: cmax + double precision :: energy_shift(N_st_diag_in*davidson_sze_max) + double precision, allocatable :: U(:,:) + double precision, allocatable :: y(:,:), h(:,:), lambda(:) + double precision, allocatable :: residual_norm(:) + + integer :: i_omax + double precision :: lambda_tmp + double precision, allocatable :: U_tmp(:), overlap(:) + + double precision, allocatable :: W(:,:) + !double precision, pointer :: W(:,:) + double precision, external :: u_dot_v, u_dot_u + + + include 'constants.include.F' + + N_st_diag = N_st_diag_in + + !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda + if(N_st_diag*3 > sze) then + print *, 'error in Davidson :' + print *, 'Increase n_det_max_full to ', N_st_diag*3 + stop -1 + endif + + itermax = max(2, min(davidson_sze_max, sze/N_st_diag)) + 1 + + provide threshold_nonsym_davidson + call write_time(6) + write(6,'(A)') '' + write(6,'(A)') 'Davidson Diagonalization' + write(6,'(A)') '------------------------' + write(6,'(A)') '' + + + ! Find max number of cores to fit in memory + ! ----------------------------------------- + + nproc_target = nproc + double precision :: rss + integer :: maxab + maxab = sze + + m=1 + disk_based = .False. + call resident_memory(rss) + do + r1 = 8.d0 * &! bytes + ( dble(sze)*(N_st_diag*itermax) &! U + + 1.d0*dble(sze*m)*(N_st_diag*itermax) &! W + + 2.d0*(N_st_diag*itermax)**2 &! h,y + + 2.d0*(N_st_diag*itermax) &! s2,lambda + + 1.d0*(N_st_diag) &! residual_norm + ! In H_S2_u_0_nstates_zmq + + 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on collector + + 3.d0*(N_st_diag*N_det) &! u_t, v_t, s_t on slave + + 0.5d0*maxab &! idx0 in H_S2_u_0_nstates_openmp_work_* + + nproc_target * &! In OMP section + ( 1.d0*(N_int*maxab) &! buffer + + 3.5d0*(maxab) ) &! singles_a, singles_b, doubles, idx + ) / 1024.d0**3 + + if(nproc_target == 0) then + call check_mem(r1, irp_here) + nproc_target = 1 + exit + endif + + if(r1+rss < qp_max_mem) then + exit + endif + + if(itermax > 4) then + itermax = itermax - 1 + else if (m==1.and.disk_based_davidson) then + m = 0 + disk_based = .True. + itermax = 6 + else + nproc_target = nproc_target - 1 + endif + + enddo + + nthreads_davidson = nproc_target + TOUCH nthreads_davidson + + call write_int(6, N_st, 'Number of states') + call write_int(6, N_st_diag, 'Number of states in diagonalization') + call write_int(6, sze, 'Number of basis functions') + call write_int(6, nproc_target, 'Number of threads for diagonalization') + call write_double(6, r1, 'Memory(Gb)') + if(disk_based) then + print *, 'Using swap space to reduce RAM' + endif + + !--------------- + + write(6,'(A)') '' + write_buffer = '=====' + do i=1,N_st + write_buffer = trim(write_buffer)//' ================ ===========' + enddo + write(6,'(A)') write_buffer(1:6+41*N_st) + write_buffer = 'Iter' + do i=1,N_st + write_buffer = trim(write_buffer)//' Energy Residual ' + enddo + write(6,'(A)') write_buffer(1:6+41*N_st) + write_buffer = '=====' + do i=1,N_st + write_buffer = trim(write_buffer)//' ================ ===========' + enddo + write(6,'(A)') write_buffer(1:6+41*N_st) + + ! --- + + + allocate( W(sze,N_st_diag*itermax) ) + + allocate( & + ! Large + U(sze,N_st_diag*itermax), & + ! Small + h(N_st_diag*itermax,N_st_diag*itermax), & + y(N_st_diag*itermax,N_st_diag*itermax), & + lambda(N_st_diag*itermax), & + residual_norm(N_st_diag) & + ) + + U = 0.d0 + h = 0.d0 + y = 0.d0 + lambda = 0.d0 + residual_norm = 0.d0 + + + ASSERT (N_st > 0) + ASSERT (N_st_diag >= N_st) + ASSERT (sze > 0) + + ! Davidson iterations + ! =================== + + converged = .False. + + ! Initialize from N_st to N_st_diag with gaussian random numbers + ! to be sure to have overlap with any eigenvectors + do k = N_st+1, N_st_diag + u_in(k,k) = 10.d0 + do i = 1, sze + call random_number(r1) + call random_number(r2) + r1 = dsqrt(-2.d0*dlog(r1)) + r2 = dtwo_pi*r2 + u_in(i,k) = r1*dcos(r2) + enddo + enddo + ! Normalize all states + do k = 1, N_st_diag + call normalize(u_in(1,k), sze) + enddo + + ! Copy from the guess input "u_in" to the working vectors "U" + do k = 1, N_st_diag + do i = 1, sze + U(i,k) = u_in(i,k) + enddo + enddo + + ! --- + + itertot = 0 + + do while (.not.converged) + + itertot = itertot + 1 + if(itertot == 8) then + exit + endif + + do iter = 1, itermax-1 + + shift = N_st_diag * (iter-1) + shift2 = N_st_diag * iter + + if( (iter > 1) .or. (itertot == 1) ) then + + ! Gram-Schmidt to orthogonalize all new guess with the previous vectors + call ortho_qr(U, size(U, 1), sze, shift2) + call ortho_qr(U, size(U, 1), sze, shift2) + + ! W = H U + call hcalc(W(1,shift+1), U(1,shift+1), N_st_diag, sze) + + else + + ! Already computed in update below + continue + endif + + ! Compute h_kl = = + ! ------------------------------------------- + call dgemm( 'T', 'N', shift2, shift2, sze, 1.d0 & + , U, size(U, 1), W, size(W, 1) & + , 0.d0, h, size(h, 1) ) + + + ! Diagonalize h y = lambda y + ! --------------------------- + call diag_nonsym_right(shift2, h(1,1), size(h, 1), y(1,1), size(y, 1), lambda(1), size(lambda, 1)) + + + ! Express eigenvectors of h in the determinant basis: + ! --------------------------------------------------- + + ! y(:,k) = rk + ! U(:,k) = Bk + ! U(:,shift2+k) = Rk = Bk x rk + call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 & + , U, size(U, 1), y, size(y, 1) & + , 0.d0, U(1,shift2+1), size(U, 1) ) + + do k = 1, N_st_diag + call normalize(U(1,shift2+k), sze) + enddo + + ! --- + ! select the max overlap + + ! + ! start test ------------------------------------------------------------------------ + ! + !double precision, allocatable :: Utest(:,:), Otest(:) + !allocate( Utest(sze,shift2), Otest(shift2) ) + + !call dgemm( 'N', 'N', sze, shift2, shift2, 1.d0 & + ! , U, size(U, 1), y, size(y, 1), 0.d0, Utest(1,1), size(Utest, 1) ) + !do k = 1, shift2 + ! call normalize(Utest(1,k), sze) + !enddo + !do j = 1, sze + ! write(455, '(100(1X, F16.10))') (Utest(j,k), k=1,shift2) + !enddo + + !do k = 1, shift2 + ! Otest(k) = 0.d0 + ! do i = 1, sze + ! Otest(k) += Utest(i,k) * u_in(i,1) + ! enddo + ! Otest(k) = dabs(Otest(k)) + ! print *, ' Otest =', k, Otest(k), lambda(k) + !enddo + + !deallocate(Utest, Otest) + ! + ! end test ------------------------------------------------------------------------ + ! + + + allocate( overlap(N_st_diag) ) + + do k = 1, N_st_diag + overlap(k) = 0.d0 + do i = 1, sze + overlap(k) = overlap(k) + U(i,shift2+k) * u_in(i,1) + enddo + overlap(k) = dabs(overlap(k)) + !print *, ' overlap =', k, overlap(k) + enddo + + lambda_tmp = 0.d0 + do k = 1, N_st_diag + if(overlap(k) .gt. lambda_tmp) then + i_omax = k + lambda_tmp = overlap(k) + endif + enddo + deallocate(overlap) + if( lambda_tmp .lt. 0.8d0) then + print *, ' very small overlap..' + print*, ' max overlap = ', lambda_tmp, i_omax + stop + endif + +! lambda_tmp = lambda(1) +! lambda(1) = lambda(i_omax) +! lambda(i_omax) = lambda_tmp +! +! allocate( U_tmp(sze) ) +! do i = 1, sze +! U_tmp(i) = U(i,shift2+1) +! U(i,shift2+1) = U(i,shift2+i_omax) +! U(i,shift2+i_omax) = U_tmp(i) +! enddo +! deallocate(U_tmp) +! +! allocate( U_tmp(N_st_diag*itermax) ) +! do i = 1, shift2 +! U_tmp(i) = y(i,1) +! y(i,1) = y(i,i_omax) +! y(i,i_omax) = U_tmp(i) +! enddo +! deallocate(U_tmp) + + ! --- + + !do k = 1, N_st_diag + ! call normalize(U(1,shift2+k), sze) + !enddo + + ! --- + + ! y(:,k) = rk + ! W(:,k) = H x Bk + ! W(:,shift2+k) = H x Bk x rk + ! = Wk + call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 & + , W, size(W, 1), y, size(y, 1) & + , 0.d0, W(1,shift2+1), size(W, 1) ) + + ! --- + + ! Compute residual vector and davidson step + ! ----------------------------------------- + + !$OMP PARALLEL DO DEFAULT(SHARED) PRIVATE(i,k) + do k = 1, N_st_diag + do i = 1, sze + U(i,shift2+k) = (lambda(k) * U(i,shift2+k) - W(i,shift2+k)) / max(H_jj(i)-lambda(k), 1.d-2) + enddo + !if(k <= N_st) then + ! residual_norm(k) = u_dot_u(U(1,shift2+k), sze) + ! to_print(1,k) = lambda(k) + ! to_print(2,k) = residual_norm(k) + !endif + enddo + !$OMP END PARALLEL DO + residual_norm(1) = u_dot_u(U(1,shift2+i_omax), sze) + to_print(1,1) = lambda(i_omax) + to_print(2,1) = residual_norm(1) + + + if( (itertot > 1) .and. (iter == 1) ) then + !don't print + continue + else + write(*, '(1X, I3, 1X, 100(1X, F16.10, 1X, F16.10, 1X, F16.10))') iter-1, to_print(1:2,1:N_st) + endif + + ! Check convergence + if(iter > 1) then + converged = dabs(maxval(residual_norm(1:N_st))) < threshold_nonsym_davidson + endif + + do k = 1, N_st + if(residual_norm(k) > 1.e8) then + print *, 'Davidson failed' + stop -1 + endif + enddo + if(converged) then + exit + endif + + logical, external :: qp_stop + if(qp_stop()) then + converged = .True. + exit + endif + + enddo ! loop over iter + + + ! Re-contract U and update W + ! -------------------------------- + + call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 & + , W, size(W, 1), y, size(y, 1) & + , 0.d0, u_in, size(u_in, 1) ) + do k = 1, N_st_diag + do i = 1, sze + W(i,k) = u_in(i,k) + enddo + enddo + + call dgemm( 'N', 'N', sze, N_st_diag, shift2, 1.d0 & + , U, size(U, 1), y, size(y, 1) & + , 0.d0, u_in, size(u_in, 1) ) + do k = 1, N_st_diag + do i = 1, sze + U(i,k) = u_in(i,k) + enddo + enddo + + call ortho_qr(U, size(U, 1), sze, N_st_diag) + call ortho_qr(U, size(U, 1), sze, N_st_diag) + do j = 1, N_st_diag + k = 1 + do while( (k < sze) .and. (U(k,j) == 0.d0) ) + k = k+1 + enddo + if(U(k,j) * u_in(k,j) < 0.d0) then + do i = 1, sze + W(i,j) = -W(i,j) + enddo + endif + enddo + + enddo ! loop over while + + ! --- + + do k = 1, N_st + energies(k) = lambda(k) + enddo + write_buffer = '=====' + do i = 1, N_st + write_buffer = trim(write_buffer)//' ================ ===========' + enddo + write(6,'(A)') trim(write_buffer) + write(6,'(A)') '' + call write_time(6) + + deallocate(W) + deallocate(U, h, y, lambda, residual_norm) + + FREE nthreads_davidson + +end subroutine davidson_general_ext_rout_nonsym_b1space + +! --- + +subroutine diag_nonsym_right(n, A, A_ldim, V, V_ldim, energy, E_ldim) + + implicit none + + integer, intent(in) :: n, A_ldim, V_ldim, E_ldim + double precision, intent(in) :: A(A_ldim,n) + double precision, intent(out) :: energy(E_ldim), V(V_ldim,n) + + character*1 :: JOBVL, JOBVR, BALANC, SENSE + integer :: i, j + integer :: ILO, IHI, lda, ldvl, ldvr, LWORK, INFO + double precision :: ABNRM + integer, allocatable :: iorder(:), IWORK(:) + double precision, allocatable :: WORK(:), SCALE_array(:), RCONDE(:), RCONDV(:) + double precision, allocatable :: Atmp(:,:), WR(:), WI(:), VL(:,:), VR(:,:), Vtmp(:) + double precision, allocatable :: energy_loc(:), V_loc(:,:) + + allocate( Atmp(n,n), WR(n), WI(n), VL(1,1), VR(n,n) ) + do i = 1, n + do j = 1, n + Atmp(j,i) = A(j,i) + enddo + enddo + + JOBVL = "N" ! computes the left eigenvectors + JOBVR = "V" ! computes the right eigenvectors + BALANC = "B" ! Diagonal scaling and Permutation for optimization + SENSE = "V" ! Determines which reciprocal condition numbers are computed + lda = n + ldvr = n + ldvl = 1 + + allocate( WORK(1), SCALE_array(n), RCONDE(n), RCONDV(n), IWORK(2*n-2) ) + + LWORK = -1 ! to ask for the optimal size of WORK + call dgeevx( BALANC, JOBVL, JOBVR, SENSE & ! CHARACTERS + , n, Atmp, lda & ! MATRIX TO DIAGONALIZE + , WR, WI & ! REAL AND IMAGINARY PART OF EIGENVALUES + , VL, ldvl, VR, ldvr & ! LEFT AND RIGHT EIGENVECTORS + , ILO, IHI, SCALE_array, ABNRM, RCONDE, RCONDV & ! OUTPUTS OF OPTIMIZATION + , WORK, LWORK, IWORK, INFO ) + + if(INFO .ne. 0) then + print*, 'dgeevx failed !!', INFO + stop + endif + + LWORK = max(int(work(1)), 1) ! this is the optimal size of WORK + deallocate(WORK) + allocate(WORK(LWORK)) + call dgeevx( BALANC, JOBVL, JOBVR, SENSE & + , n, Atmp, lda & + , WR, WI & + , VL, ldvl, VR, ldvr & + , ILO, IHI, SCALE_array, ABNRM, RCONDE, RCONDV & + , WORK, LWORK, IWORK, INFO ) + if(INFO .ne. 0) then + print*, 'dgeevx failed !!', INFO + stop + endif + + deallocate( WORK, SCALE_array, RCONDE, RCONDV, IWORK ) + deallocate( VL, Atmp ) + + + allocate( energy_loc(n), V_loc(n,n) ) + energy_loc = 0.d0 + V_loc = 0.d0 + + i = 1 + do while(i .le. n) + +! print*, i, WR(i), WI(i) + + if( dabs(WI(i)) .gt. 1e-7 ) then + + print*, ' Found an imaginary component to eigenvalue' + print*, ' Re(i) + Im(i)', i, WR(i), WI(i) + + energy_loc(i) = WR(i) + do j = 1, n + V_loc(j,i) = WR(i) * VR(j,i) - WI(i) * VR(j,i+1) + enddo + energy_loc(i+1) = WI(i) + do j = 1, n + V_loc(j,i+1) = WR(i) * VR(j,i+1) + WI(i) * VR(j,i) + enddo + i = i + 2 + + else + + energy_loc(i) = WR(i) + do j = 1, n + V_loc(j,i) = VR(j,i) + enddo + i = i + 1 + + endif + + enddo + + deallocate(WR, WI, VR) + + + ! ordering +! do j = 1, n +! write(444, '(100(1X, F16.10))') (V_loc(j,i), i=1,5) +! enddo + allocate( iorder(n) ) + do i = 1, n + iorder(i) = i + enddo + call dsort(energy_loc, iorder, n) + do i = 1, n + energy(i) = energy_loc(i) + do j = 1, n + V(j,i) = V_loc(j,iorder(i)) + enddo + enddo + deallocate(iorder) +! do j = 1, n +! write(445, '(100(1X, F16.10))') (V_loc(j,i), i=1,5) +! enddo + deallocate(V_loc, energy_loc) + +end subroutine diag_nonsym_right + +! --- + From 25201fc4beca4efae4c1f0751663ba5c0110dab6 Mon Sep 17 00:00:00 2001 From: eginer Date: Wed, 29 Jun 2022 17:46:27 +0200 Subject: [PATCH 5/8] added Abdallah's non hermit davidson --- src/davidson/EZFIO.cfg | 7 +++++++ 1 file changed, 7 insertions(+) diff --git a/src/davidson/EZFIO.cfg b/src/davidson/EZFIO.cfg index 92c41b4c..b7fb633c 100644 --- a/src/davidson/EZFIO.cfg +++ b/src/davidson/EZFIO.cfg @@ -63,3 +63,10 @@ type: logical doc: If |true|, don't use denominator default: False interface: ezfio,provider,ocaml + +[threshold_nonsym_davidson] +type: Threshold +doc: Thresholds of non-symetric Davidson's algorithm +interface: ezfio,provider,ocaml +default: 1.e-5 + From 17d20c6880a8fcc4e9fa2441a3e32eace8286238 Mon Sep 17 00:00:00 2001 From: eginer Date: Thu, 30 Jun 2022 18:02:04 +0200 Subject: [PATCH 6/8] removed stupid bug in scf_utils/scf_density_matrix_ao.irp.f in the case of elec_beta_num==0 --- src/davidson/EZFIO.cfg | 2 +- src/scf_utils/scf_density_matrix_ao.irp.f | 16 ++++++++++------ 2 files changed, 11 insertions(+), 7 deletions(-) diff --git a/src/davidson/EZFIO.cfg b/src/davidson/EZFIO.cfg index b7fb633c..8696d72e 100644 --- a/src/davidson/EZFIO.cfg +++ b/src/davidson/EZFIO.cfg @@ -68,5 +68,5 @@ interface: ezfio,provider,ocaml type: Threshold doc: Thresholds of non-symetric Davidson's algorithm interface: ezfio,provider,ocaml -default: 1.e-5 +default: 1.e-6 diff --git a/src/scf_utils/scf_density_matrix_ao.irp.f b/src/scf_utils/scf_density_matrix_ao.irp.f index 55fa8e7c..6154c333 100644 --- a/src/scf_utils/scf_density_matrix_ao.irp.f +++ b/src/scf_utils/scf_density_matrix_ao.irp.f @@ -3,11 +3,13 @@ BEGIN_PROVIDER [double precision, SCF_density_matrix_ao_alpha, (ao_num,ao_num) ] BEGIN_DOC ! $C.C^t$ over $\alpha$ MOs END_DOC - - call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, & - mo_coef, size(mo_coef,1), & - mo_coef, size(mo_coef,1), 0.d0, & - SCF_density_matrix_ao_alpha, size(SCF_density_matrix_ao_alpha,1)) + SCF_density_matrix_ao_alpha = 0.d0 + if(elec_alpha_num.gt.0)then + call dgemm('N','T',ao_num,ao_num,elec_alpha_num,1.d0, & + mo_coef, size(mo_coef,1), & + mo_coef, size(mo_coef,1), 0.d0, & + SCF_density_matrix_ao_alpha, size(SCF_density_matrix_ao_alpha,1)) + endif END_PROVIDER @@ -16,11 +18,13 @@ BEGIN_PROVIDER [ double precision, SCF_density_matrix_ao_beta, (ao_num,ao_num) BEGIN_DOC ! $C.C^t$ over $\beta$ MOs END_DOC - + SCF_density_matrix_ao_beta = 0.d0 + if(elec_beta_num.gt.0)then call dgemm('N','T',ao_num,ao_num,elec_beta_num,1.d0, & mo_coef, size(mo_coef,1), & mo_coef, size(mo_coef,1), 0.d0, & SCF_density_matrix_ao_beta, size(SCF_density_matrix_ao_beta,1)) + endif END_PROVIDER From 78e7c0543a4354ed0864a07a07589cb71cdfc4f3 Mon Sep 17 00:00:00 2001 From: eginer Date: Mon, 12 Sep 2022 21:19:32 +0200 Subject: [PATCH 7/8] added new davidson threshold --- src/davidson/EZFIO.cfg | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/davidson/EZFIO.cfg b/src/davidson/EZFIO.cfg index 8696d72e..e1ddddae 100644 --- a/src/davidson/EZFIO.cfg +++ b/src/davidson/EZFIO.cfg @@ -68,5 +68,5 @@ interface: ezfio,provider,ocaml type: Threshold doc: Thresholds of non-symetric Davidson's algorithm interface: ezfio,provider,ocaml -default: 1.e-6 +default: 1.e-10 From 8788e460497cc705277b5b9923ec2512bea77a96 Mon Sep 17 00:00:00 2001 From: eginer Date: Mon, 26 Sep 2022 11:41:55 +0200 Subject: [PATCH 8/8] added test in dav_non_hermit dav --- src/basis_correction/print_routine.irp.f | 61 +++++++++++++++++++ .../dav_ext_rout_nonsym_B1space.irp.f | 16 ++++- src/davidson/EZFIO.cfg | 2 +- 3 files changed, 75 insertions(+), 4 deletions(-) diff --git a/src/basis_correction/print_routine.irp.f b/src/basis_correction/print_routine.irp.f index 67c5c6c2..d7506231 100644 --- a/src/basis_correction/print_routine.irp.f +++ b/src/basis_correction/print_routine.irp.f @@ -80,3 +80,64 @@ subroutine print_basis_correction end + +subroutine print_all_basis_correction + implicit none + integer :: istate + provide mu_average_prov + provide ecmd_lda_mu_of_r ecmd_pbe_ueg_mu_of_r + provide ecmd_pbe_on_top_mu_of_r ecmd_pbe_on_top_su_mu_of_r + + print*, '' + print*, '' + print*, '****************************************' + print*, '****************************************' + print*, 'Basis set correction for WFT using DFT Ecmd functionals' + print*, 'These functionals are accurate for short-range correlation' + print*, '' + print*, 'For more details look at Journal of Chemical Physics 149, 194301 1-15 (2018) ' + print*, ' Journal of Physical Chemistry Letters 10, 2931-2937 (2019) ' + print*, ' ???REF SC?' + print*, '****************************************' + print*, '****************************************' + print*, 'mu_of_r_potential = ',mu_of_r_potential + print*, '' + print*,'Using a CAS-like two-body density to define mu(r)' + print*,'This assumes that the CAS is a qualitative representation of the wave function ' + print*,'********************************************' + print*,'Functionals more suited for weak correlation' + print*,'********************************************' + print*,'+) LDA Ecmd functional : purely based on the UEG (JCP,149,194301,1-15 (2018)) ' + do istate = 1, N_states + write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD LDA , state ',istate,' = ',ecmd_lda_mu_of_r(istate) + enddo + print*,'+) PBE-UEG Ecmd functional : PBE at mu=0, UEG ontop pair density at large mu (JPCL, 10, 2931-2937 (2019))' + do istate = 1, N_states + write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-UEG , state ',istate,' = ',ecmd_pbe_ueg_mu_of_r(istate) + enddo + print*,'' + print*,'********************************************' + print*,'********************************************' + print*,'+) PBE-on-top Ecmd functional : (??????? REF-SCF ??????????)' + print*,'PBE at mu=0, extrapolated ontop pair density at large mu, usual spin-polarization' + do istate = 1, N_states + write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_mu_of_r(istate) + enddo + print*,'' + print*,'********************************************' + print*,'+) PBE-on-top no spin polarization Ecmd functional : (??????? REF-SCF ??????????)' + print*,'PBE at mu=0, extrapolated ontop pair density at large mu, and ZERO SPIN POLARIZATION' + do istate = 1, N_states + write(*, '(A29,X,I3,X,A3,X,F16.10)') ' ECMD SU-PBE-OT , state ',istate,' = ',ecmd_pbe_on_top_su_mu_of_r(istate) + enddo + print*,'' + + print*,'' + print*,'**************' + do istate = 1, N_states + write(*, '(A29,X,I3,X,A3,X,F16.10)') ' Average mu(r) , state ',istate,' = ',mu_average_prov(istate) + enddo + +end + + diff --git a/src/dav_general_mat/dav_ext_rout_nonsym_B1space.irp.f b/src/dav_general_mat/dav_ext_rout_nonsym_B1space.irp.f index c5127861..3fbae325 100644 --- a/src/dav_general_mat/dav_ext_rout_nonsym_B1space.irp.f +++ b/src/dav_general_mat/dav_ext_rout_nonsym_B1space.irp.f @@ -61,6 +61,16 @@ subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N include 'constants.include.F' N_st_diag = N_st_diag_in +! print*,'trial vector' + do i = 1, sze + if(isnan(u_in(i,1)))then + print*,'pb in input vector of davidson_general_ext_rout_nonsym_b1space' + print*,i,u_in(i,1) + stop + else if (dabs(u_in(i,1)).lt.1.d-16)then + u_in(i,1) = 0.d0 + endif + enddo !DIR$ ATTRIBUTES ALIGN : $IRP_ALIGN :: U, W, y, h, lambda if(N_st_diag*3 > sze) then @@ -323,7 +333,7 @@ subroutine davidson_general_ext_rout_nonsym_b1space(u_in, H_jj, energies, sze, N endif enddo deallocate(overlap) - if( lambda_tmp .lt. 0.8d0) then + if( lambda_tmp .lt. 0.5d0) then print *, ' very small overlap..' print*, ' max overlap = ', lambda_tmp, i_omax stop @@ -520,7 +530,7 @@ subroutine diag_nonsym_right(n, A, A_ldim, V, V_ldim, energy, E_ldim) , WORK, LWORK, IWORK, INFO ) if(INFO .ne. 0) then - print*, 'dgeevx failed !!', INFO + print*, 'first dgeevx failed !!', INFO stop endif @@ -534,7 +544,7 @@ subroutine diag_nonsym_right(n, A, A_ldim, V, V_ldim, energy, E_ldim) , ILO, IHI, SCALE_array, ABNRM, RCONDE, RCONDV & , WORK, LWORK, IWORK, INFO ) if(INFO .ne. 0) then - print*, 'dgeevx failed !!', INFO + print*, 'second dgeevx failed !!', INFO stop endif diff --git a/src/davidson/EZFIO.cfg b/src/davidson/EZFIO.cfg index 8696d72e..b46a8cc5 100644 --- a/src/davidson/EZFIO.cfg +++ b/src/davidson/EZFIO.cfg @@ -68,5 +68,5 @@ interface: ezfio,provider,ocaml type: Threshold doc: Thresholds of non-symetric Davidson's algorithm interface: ezfio,provider,ocaml -default: 1.e-6 +default: 1.e-12