From 2a68a494c42df6be81b588cbaf0740696d4cac3f Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Wed, 24 Feb 2021 14:04:36 +0100 Subject: [PATCH 1/3] Bug e=elec_beta_num+1,elec_num --- src/PROPERTIES/properties_ci.irp.f | 6 +++--- src/PROPERTIES/properties_energy.irp.f | 3 +++ 2 files changed, 6 insertions(+), 3 deletions(-) diff --git a/src/PROPERTIES/properties_ci.irp.f b/src/PROPERTIES/properties_ci.irp.f index 0dee08a..a0d50fd 100644 --- a/src/PROPERTIES/properties_ci.irp.f +++ b/src/PROPERTIES/properties_ci.irp.f @@ -38,7 +38,7 @@ BEGIN_PROVIDER [ double precision, ci_h_psidet, (size_ci_h_psidet) ] do l=1,elec_alpha_num T += det_alpha_grad_lapl(4,l,i)*det_beta_value (j) enddo - do l=elec_beta_num+1,elec_num + do l=elec_alpha_num+1,elec_num T += det_beta_grad_lapl (4,l,j)*det_alpha_value(i) enddo ci_h_psidet(k) = -0.5d0*T + E_pot * det_alpha_value(i)*det_beta_value (j) @@ -98,7 +98,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix, (size_ci_h_matrix) ] do e=1,elec_alpha_num g += det_alpha_grad_lapl(4,e,m) * det_beta_value (n) enddo - do e=elec_beta_num+1,elec_num + do e=elec_alpha_num+1,elec_num g += det_alpha_value(m) * det_beta_grad_lapl(4,e,n) enddo T = g @@ -169,7 +169,7 @@ BEGIN_PROVIDER [ double precision, ci_h_matrix_diag, (size_ci_h_matrix_diag) ] do e=1,elec_alpha_num g += det_alpha_grad_lapl(4,e,m) * det_beta_value (n) enddo - do e=elec_beta_num+1,elec_num + do e=elec_alpha_num+1,elec_num g += det_alpha_value(m) * det_beta_grad_lapl(4,e,n) enddo T = g diff --git a/src/PROPERTIES/properties_energy.irp.f b/src/PROPERTIES/properties_energy.irp.f index 0f01449..56a91e6 100644 --- a/src/PROPERTIES/properties_energy.irp.f +++ b/src/PROPERTIES/properties_energy.irp.f @@ -282,3 +282,6 @@ END_PROVIDER + + + From b007e3757f6c0b92a4ed1a703d1f84ad4e3afd7b Mon Sep 17 00:00:00 2001 From: Abdallah AMMAR Date: Tue, 27 Apr 2021 02:38:49 +0200 Subject: [PATCH 2/3] optimize Jastrow for SCF wavefunction --- bin/jast_opt.py | 181 +++++--- src/JASTROW/jastrow_simple.irp.f | 39 +- src/MAIN/qmcchem_info.irp.f | 3 + src/MAIN/test_debug.irp.f | 51 ++ src/PROPERTIES/properties_ci_SVD.irp.f | 221 +++++++++ src/PROPERTIES/properties_ci_postSVD.irp.f | 235 ++++++++++ src/PROPERTIES/properties_deriv_jast.irp.f | 238 ++++++++++ src/PROPERTIES/properties_energy.irp.f | 1 - src/PROPERTIES/properties_energy_SVD.irp.f | 49 ++ src/QMC_SVD/v0/test_SVD.py | 262 +++++++++++ src/QMC_SVD/v1/QR.py | 10 + src/QMC_SVD/v1/RSVD.py | 20 + src/QMC_SVD/v1/diag_after_QMCCHEM.py | 513 +++++++++++++++++++++ src/QMC_SVD/v1/save_svd.py | 75 +++ src/det.irp.f | 444 +++++++++++++++++- src/ezfio_interface.irp.f | 5 +- src/opt_Jast/opt_jast.py | 253 ++++++++++ src/opt_Jast/opt_jast_Anthony.py | 171 +++++++ src/opt_Jast/opt_jast_freegrad.py | 225 +++++++++ src/opt_Jast/opt_jast_grad.py | 301 ++++++++++++ src/prepare_walkers.irp.f | 4 +- src/psi.irp.f | 101 +++- src/psi_SVD.irp.f | 85 ++++ src/wf.irp.f | 6 +- 24 files changed, 3378 insertions(+), 115 deletions(-) create mode 100644 src/MAIN/test_debug.irp.f create mode 100644 src/PROPERTIES/properties_ci_SVD.irp.f create mode 100644 src/PROPERTIES/properties_ci_postSVD.irp.f create mode 100644 src/PROPERTIES/properties_deriv_jast.irp.f create mode 100644 src/PROPERTIES/properties_energy_SVD.irp.f create mode 100755 src/QMC_SVD/v0/test_SVD.py create mode 100644 src/QMC_SVD/v1/QR.py create mode 100644 src/QMC_SVD/v1/RSVD.py create mode 100755 src/QMC_SVD/v1/diag_after_QMCCHEM.py create mode 100644 src/QMC_SVD/v1/save_svd.py create mode 100644 src/opt_Jast/opt_jast.py create mode 100644 src/opt_Jast/opt_jast_Anthony.py create mode 100644 src/opt_Jast/opt_jast_freegrad.py create mode 100644 src/opt_Jast/opt_jast_grad.py create mode 100644 src/psi_SVD.irp.f diff --git a/bin/jast_opt.py b/bin/jast_opt.py index c13efad..28dbb9b 100755 --- a/bin/jast_opt.py +++ b/bin/jast_opt.py @@ -8,10 +8,13 @@ import os import time import subprocess from math import sqrt +# +#from bayes_opt import BayesianOptimization QMCCHEM_PATH=os.environ["QMCCHEM_PATH"] - +# this should give: /home/ammar/qmcchem sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/") +# this should add: /home/ammar/qmcchem/EZFIO/Python/ from ezfio import ezfio @@ -22,7 +25,7 @@ block_time = 20 def main(): if len(sys.argv) != 2: print("Usage: %s "%sys.argv[0]) - sys.exti(1) + sys.exit(1) filename = sys.argv[1] ezfio.set_file(filename) @@ -47,7 +50,7 @@ def main(): def get_params_pen(): d = ezfio.jastrow_jast_pen - return np.array([d[m[0]] for m in atom_map]) + return np.array( [d[m[0]] for m in atom_map]) def get_energy(): @@ -60,6 +63,21 @@ def main(): else: return None, None +##################################################################################################### + def get_energy_deriv_nucPar(): + # !!! + buffer = subprocess.check_output(['qmcchem', 'result', filename], encoding='UTF-8') + # !!! + if buffer.strip()!= "": + e_der1 = [ buffer.splitlines()[13].split()[2], buffer.splitlines()[14].split()[2], buffer.splitlines()[15].split()[2] ] + err_der1 = [ buffer.splitlines()[13].split()[4], buffer.splitlines()[14].split()[4], buffer.splitlines()[15].split()[4] ] + e_der2 = [ buffer.splitlines()[2].split()[2], buffer.splitlines()[3].split()[2], buffer.splitlines()[4].split()[2] ] + err_der2 = [ buffer.splitlines()[2].split()[4], buffer.splitlines()[3].split()[4], buffer.splitlines()[4].split()[4] ] + return e_der1, e_der2 + else: + return None +##################################################################################################### + def get_variance(): buffer = subprocess.check_output(['qmcchem', 'result', '-e', 'e_loc_qmcvar', filename], @@ -99,67 +117,110 @@ def main(): # '-w', '10', # filename]) subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'Simple', - '-l', str(block_time), - filename]) - - + '-l', str(block_time), filename]) + # !!! + # !!! + ##################################################################################################### + # Only for CG, BFGS, Newton-CG, L-BFGS-B, TNC, SLSQP, dogleg, trust-ncg, trust-krylov, trust-exact and trust-constr. + # !!! + def fprime(x): + # !!! + print ("derivative on: x = %s"%str(x)) + # !!! + e_der1, e_der2 = get_energy_deriv_nucPar() + e, _ = get_energy() + energy_deriv_0 = 2. * ( float(e_der1[0]) - e * float(e_der2[0]) ) + energy_deriv_1 = 2. * ( float(e_der1[1]) - e * float(e_der2[1]) ) + energy_deriv = np.array([ energy_deriv_0 , energy_deriv_1 ]) + # !!! + print(energy_deriv) + # !!! + return energy_deriv + # !!! + ##################################################################################################### + # !!! memo_energy = {'fmin': 100000000.} def f(x): - print ("x = %s"%str(x)) - h = str(x) - if h in memo_energy: - return memo_energy[h] - set_params_pen(x) - set_vmc_params() - pid = os.fork() - if pid == 0: - run_qmc() - os._exit(os.EX_OK) - else: - import atexit - atexit.register(stop_qmc) - - err = thresh+1. - time.sleep(3.*block_time/4.) - local_thresh = thresh - while err > local_thresh: - time.sleep(block_time) - e, e_err = get_energy() - variance, v_err = get_variance() - if e is None or variance is None: - continue - energy = e + variance - err = sqrt(e_err*e_err+v_err*v_err) - print(" %f %f %f %f %f %f"%(e, e_err, variance, v_err, energy, err)) - if (energy-2.*err) > memo_energy['fmin']+thresh: - local_thresh = 10.*thresh - elif (energy+2.*err) < memo_energy['fmin']-thresh: - local_thresh = 10.*thresh - - # Check if PID is still running - try: - os.kill(pid,0) - except OSError: - print("---") - break - stop_qmc() - os.wait() - memo_energy[h] = energy + err - memo_energy['fmin'] = min(energy, memo_energy['fmin']) - return energy - - + print ("x = %s"%str(x)) + # !!! + h = str(x) + if h in memo_energy: + return memo_energy[h] + # !!! + set_params_pen(x) + set_vmc_params() + # !!! + pid = os.fork() + if pid == 0: + # In child process + run_qmc() + # Exit with status os.EX_OK using os._exit() method. The value of os.EX_OK is 0 + os._exit(os.EX_OK) + else: + # In parent process + import atexit + atexit.register(stop_qmc) + # !!! + time.sleep(3.*block_time/4.) + # !!! + err = thresh+1. + local_thresh = thresh + while err > local_thresh: + time.sleep(block_time) + e, e_err = get_energy() + variance, v_err = get_variance() + if e is None or variance is None: + continue + # !!! + #energy = e + variance + #err = sqrt(e_err*e_err+v_err*v_err) + energy = e + err = e_err + # !!! + #print(" %f %f %f %f %f %f"%(e, e_err, variance, v_err, energy, err)) + # !!! + print(" %f %f"%(energy, err)) + if (energy-2.*err) > memo_energy['fmin']+thresh: + local_thresh = 10.*thresh + elif (energy+2.*err) < memo_energy['fmin']-thresh: + local_thresh = 10.*thresh + # !!! + # Check if PID is still running + try: + os.kill(pid,0) + except OSError: + print("---") + break + stop_qmc() + os.wait() + # !!! + #memo_energy[h] = energy + err + memo_energy[h] = energy + # !!! + memo_energy['fmin'] = min(energy, memo_energy['fmin']) + return energy + # !!! def run(): - x = get_params_pen() - if sum(x) == 0.: - jast_a_up_dn = ezfio.jastrow_jast_a_up_dn - x += jast_a_up_dn - opt = sp.optimize.minimize(f,x,method="Powell", - options= {'disp':True, 'ftol':thresh,'xtol':0.02}) - print("x = "+str(opt)) - set_params_pen(opt['x']) - + x = get_params_pen() + # !!! + if sum(x) == 0.: + jast_a_up_dn = ezfio.jastrow_jast_a_up_dn + x += jast_a_up_dn + # !!! + opt = sp.optimize.minimize(f,x,method="Powell", options= {'disp':True, 'ftol':thresh,'xtol':0.02}) + # !!! + bnds = ((0.001, 100), (0.001, 100)) + #opt = sp.optimize.minimize(f, x, method='CG', jac=fprime, options={'gtol': thresh, 'disp': True}) + #opt = sp.optimize.minimize(f, x, method='TNC', jac=fprime, options={'gtol': thresh, 'disp': True}, bounds=bnds) + #opt = sp.optimize.minimize(f, x, method='Newton-CG', jac=fprime) + #opt = sp.optimize.minimize(f, x, method='trust-constr', jac=fprime) + print("x = "+str(opt)) + set_params_pen(opt['x']) + # !!! + # !!! run() + # !!! +# !!! if __name__ == '__main__': main() diff --git a/src/JASTROW/jastrow_simple.irp.f b/src/JASTROW/jastrow_simple.irp.f index bbd9c99..f92a934 100644 --- a/src/JASTROW/jastrow_simple.irp.f +++ b/src/JASTROW/jastrow_simple.irp.f @@ -4,7 +4,7 @@ BEGIN_PROVIDER [ double precision , jast_elec_Simple_value, (elec_num_8) ] implicit none BEGIN_DOC -! J(i) = \sum_j a.rij/(1+b^2.rij) - \sum_A (a.riA/(1+a.riA))^2 +! J(i) = \sum_j a.rij/(1+b.rij) - \sum_A (a.riA/(1+a.riA))^2 END_DOC integer :: i,j double precision :: a, b, rij, tmp @@ -20,10 +20,11 @@ implicit none enddo enddo - a = 0.5*jast_a_up_up + a = 0.5d0*jast_a_up_up b = jast_b_up_up - do j=1,elec_alpha_num + ! parallele spin up-up + do j=1,elec_alpha_num-1 !DIR$ LOOP COUNT (50) do i=j+1,elec_alpha_num rij = elec_dist(i,j) @@ -33,7 +34,8 @@ implicit none enddo enddo - do j=elec_alpha_num+1,elec_num + ! parallele spin dn-dn + do j=elec_alpha_num+1,elec_num-1 !DIR$ LOOP COUNT (50) do i=j+1,elec_num rij = elec_dist(i,j) @@ -43,9 +45,11 @@ implicit none enddo enddo - a = 0.5*jast_a_up_dn + + a = 0.5d0*jast_a_up_dn b = jast_b_up_dn + ! anti-parallele spin do j=1,elec_alpha_num !DIR$ LOOP COUNT (50) do i=elec_alpha_num+1,elec_num @@ -190,5 +194,30 @@ BEGIN_PROVIDER [ double precision , jast_elec_Simple_lapl, (elec_num_8) ] enddo enddo +END_PROVIDER + + + + +BEGIN_PROVIDER[ double precision, jast_elec_Simple_deriv_nucPar, (nucl_num) ] + implicit none + BEGIN_DOC + ! Variation of the Jastrow factor with respect to nuclear parameters + END_DOC + + integer :: i, j + double precision :: a, rij, tmp1, tmp2 + + do j = 1, nucl_num + a = jast_pen(j) + tmp2 = 0.d0 + !DIR$ LOOP COUNT (100) + do i = 1, elec_num + rij = nucl_elec_dist(j,i) + tmp1 = (1.d0+a*rij)*(1.d0+a*rij)*(1.d0+a*rij) + tmp2 += rij*rij/tmp1 + end do + jast_elec_Simple_deriv_nucPar(j) = -2.d0 * a * tmp2 + end do END_PROVIDER diff --git a/src/MAIN/qmcchem_info.irp.f b/src/MAIN/qmcchem_info.irp.f index 6feb689..9aaf6e0 100644 --- a/src/MAIN/qmcchem_info.irp.f +++ b/src/MAIN/qmcchem_info.irp.f @@ -13,6 +13,9 @@ program qmcchem_info endif print *, 'Number of determinants : ', det_num print *, 'Number of unique alpha/beta determinants : ', det_alpha_num, det_beta_num + if (utilise_svd) then + print *, 'SVD rank : ', n_svd_coefs + endif print *, 'Closed-shell MOs : ', mo_closed_num print *, 'Number of MOs in determinants : ', num_present_mos ! print *, 'Det alpha norm:' diff --git a/src/MAIN/test_debug.irp.f b/src/MAIN/test_debug.irp.f new file mode 100644 index 0000000..013124a --- /dev/null +++ b/src/MAIN/test_debug.irp.f @@ -0,0 +1,51 @@ +program qmcchem_info + implicit none + PROVIDE ezfio_filename + double precision :: cpu0, cpu1 + character*(8) :: str_n + integer :: iargc + integer :: imax + if (command_argument_count() > 1) then + call get_command_argument(2,str_n) + read(str_n,*) imax + else + imax = 100 + endif + print *, 'Number of determinants : ', det_num + print *, 'Number of unique alpha/beta determinants : ', det_alpha_num, det_beta_num + print *, 'Closed-shell MOs : ', mo_closed_num + print *, 'Number of MOs in determinants : ', num_present_mos +! print *, 'Det alpha norm:' +! print *, det_alpha_norm +! print *, 'Det beta norm:' +! print *, det_beta_norm + call step1 + call cpu_time (cpu0) + call step2(imax) + call cpu_time (cpu1) + print *, 'Time for the calculation of E_loc (ms) : ', 1000.*(cpu1-cpu0)/float(imax) +end + +subroutine step1 + implicit none + print *, 'E_loc : ', E_loc + print *, 'E_loc_svd : ', E_loc_svd + integer :: i + do i=1,elec_num + print *, 'x', psi_grad_psi_inv_x(i), psi_grad_psi_inv_x_SVD(i) + print *, 'y', psi_grad_psi_inv_y(i), psi_grad_psi_inv_y_SVD(i) + print *, 'z', psi_grad_psi_inv_z(i), psi_grad_psi_inv_z_SVD(i) + print *, 'l', psi_lapl_psi_inv(i), psi_lapl_psi_inv_SVD(i) + print *, '' + enddo +end + +subroutine step2(imax) + implicit none + integer, intent(in) :: imax + integer :: i + do i=1,imax + PROVIDE E_loc + TOUCH elec_coord + enddo +end diff --git a/src/PROPERTIES/properties_ci_SVD.irp.f b/src/PROPERTIES/properties_ci_SVD.irp.f new file mode 100644 index 0000000..c2c822f --- /dev/null +++ b/src/PROPERTIES/properties_ci_SVD.irp.f @@ -0,0 +1,221 @@ + + + +BEGIN_PROVIDER [ double precision, ci_overlap_psidet_SVD, (size_ci_overlap_psidet_SVD) ] + implicit none + BEGIN_DOC + ! !!! + ! < psi_0 | det(j) > + ! Dimensions : n_svd_coefs + END_DOC + + integer :: k + do k = 1, n_svd_coefs + ci_overlap_psidet_SVD(k) = det_alpha_value_SVD(k) * det_beta_value_SVD(k) * psidet_inv_SVD + enddo + + ci_overlap_psidet_SVD_min = min(ci_overlap_psidet_SVD_min,minval(ci_overlap_psidet_SVD)) + ci_overlap_psidet_SVD_max = max(ci_overlap_psidet_SVD_max,maxval(ci_overlap_psidet_SVD)) + SOFT_TOUCH ci_overlap_psidet_SVD_min ci_overlap_psidet_SVD_max +END_PROVIDER + + + + + +BEGIN_PROVIDER [ double precision, ci_h_psidet_SVD, (size_ci_h_psidet_SVD) ] + implicit none + BEGIN_DOC + ! !!! + ! < psi_0 |H| det(j) > + ! Dimensions : n_svd_coefs + END_DOC + + integer :: k, e + double precision :: T + + do k = 1, n_svd_coefs + T = 0.d0 + do e = 1, elec_alpha_num + T += det_alpha_grad_lapl_SVD(4,e,k) * det_beta_value_SVD(k) + enddo + do e = elec_beta_num+1, elec_num + T += det_beta_grad_lapl_SVD(4,e,k) * det_alpha_value_SVD(k) + enddo + ci_h_psidet_SVD(k) = -0.5d0*T + E_pot * det_alpha_value_SVD(k) * det_beta_value_SVD(k) + ci_h_psidet_SVD(k) *= psidet_inv_SVD + enddo + + ci_h_psidet_SVD_min = min(ci_h_psidet_SVD_min,minval(ci_h_psidet_SVD)) + ci_h_psidet_SVD_max = max(ci_h_psidet_SVD_max,maxval(ci_h_psidet_SVD)) + SOFT_TOUCH ci_h_psidet_SVD_min ci_h_psidet_SVD_max +END_PROVIDER + + + + + + + +BEGIN_PROVIDER [ double precision, ci_overlap_matrix_SVD, (size_ci_overlap_matrix_SVD) ] + implicit none + BEGIN_DOC + ! !!! + ! < det(i) | det(j) > + ! Dimensions : n_svd_coefs * n_svd_coefs + END_DOC + + integer :: k, l + double precision :: f + + do k = 1, n_svd_coefs + f = det_alpha_value_SVD(k) * det_beta_value_SVD(k) * psidet_inv_SVD * psidet_inv_SVD + do l = 1, n_svd_coefs + ci_overlap_matrix_SVD( n_svd_coefs*(k-1) + l) = det_alpha_value_SVD(l) * det_beta_value_SVD(l) * f + enddo + enddo + + ci_overlap_matrix_SVD_min = min(ci_overlap_matrix_SVD_min,minval(ci_overlap_matrix_SVD)) + ci_overlap_matrix_SVD_max = max(ci_overlap_matrix_SVD_max,maxval(ci_overlap_matrix_SVD)) + SOFT_TOUCH ci_overlap_matrix_SVD_min ci_overlap_matrix_SVD_max +END_PROVIDER + + + + + + +BEGIN_PROVIDER [ double precision, ci_h_matrix_SVD, (size_ci_h_matrix_SVD) ] + implicit none + BEGIN_DOC + ! !!! + ! < det(i) | H | det(j) > + ! Dimensions : n_svd_coefs * n_svd_coefs + END_DOC + + integer :: k, l, e + double precision :: f, g, h, T, V + + do l = 1, n_svd_coefs + ! Lapl D + g = 0.d0 + do e = 1, elec_alpha_num + g += det_alpha_grad_lapl_SVD(4,e,l) * det_beta_value_SVD(l) + enddo + do e = elec_alpha_num+1, elec_num + g += det_alpha_value_SVD(l) * det_beta_grad_lapl_SVD(4,e,l) + enddo + T = g + ! D (Lapl J)/J + g = 0.d0 + do e = 1, elec_num + g += jast_lapl_jast_inv(e) + enddo + T += det_alpha_value_SVD(l) * det_beta_value_SVD(l) * g + ! 2 (grad D).(Grad J)/J + g = 0.d0 + do e = 1, elec_alpha_num + g += & + det_alpha_grad_lapl_SVD(1,e,l) * jast_grad_jast_inv_x(e) + & + det_alpha_grad_lapl_SVD(2,e,l) * jast_grad_jast_inv_y(e) + & + det_alpha_grad_lapl_SVD(3,e,l) * jast_grad_jast_inv_z(e) + enddo + h = 0.d0 + do e = elec_alpha_num+1, elec_num + h += & + det_beta_grad_lapl_SVD(1,e,l) * jast_grad_jast_inv_x(e) + & + det_beta_grad_lapl_SVD(2,e,l) * jast_grad_jast_inv_y(e) + & + det_beta_grad_lapl_SVD(3,e,l) * jast_grad_jast_inv_z(e) + enddo + T += 2.d0 * ( g * det_beta_value_SVD(l) + h * det_alpha_value_SVD(l) ) + g = det_alpha_value_SVD(l) * det_beta_value_SVD(l) + V = E_pot * g + do e = 1, elec_alpha_num + V -= pseudo_non_local_SVD(e) * g + V += det_alpha_pseudo_SVD(e,l) * det_beta_value_SVD(l) + enddo + do e = elec_alpha_num+1, elec_num + V -= pseudo_non_local_SVD(e) * g + V += det_alpha_value_SVD(l) * det_beta_pseudo_SVD(e,l) + enddo + f = -0.5d0*T + V + f *= psidet_inv_SVD * psidet_inv_SVD + do k = 1, n_svd_coefs + ci_h_matrix_SVD( n_svd_coefs*(l-1) + k) = f * det_alpha_value_SVD(k) * det_beta_value_SVD(k) + enddo + enddo + + ci_h_matrix_SVD_min = min(ci_h_matrix_SVD_min,minval(ci_h_matrix_SVD)) + ci_h_matrix_SVD_max = max(ci_h_matrix_SVD_max,maxval(ci_h_matrix_SVD)) + SOFT_TOUCH ci_h_matrix_SVD_min ci_h_matrix_SVD_max +END_PROVIDER + + + + + + +BEGIN_PROVIDER [ double precision, ci_h_matrix_diag_SVD, (size_ci_h_matrix_diag_SVD) ] + implicit none + BEGIN_DOC + ! < det(i) |H| det(j) > + ! + ! Dimensions : n_svd_coefs + END_DOC + + integer :: l, e + double precision :: f, g, h, T, V + + do l = 1, n_svd_coefs + ! Lapl D + g = 0.d0 + do e = 1, elec_alpha_num + g += det_alpha_grad_lapl_SVD(4,e,l) * det_beta_value_SVD(l) + enddo + do e = elec_alpha_num+1, elec_num + g += det_alpha_value_SVD(l) * det_beta_grad_lapl_SVD(4,e,l) + enddo + T = g + ! D (Lapl J)/J + g = 0.d0 + do e = 1, elec_num + g += jast_lapl_jast_inv(e) + enddo + T += det_alpha_value(l) * det_beta_value_SVD(l) * g + ! 2 (grad D).(Grad J)/J + g = 0.d0 + do e = 1 , elec_alpha_num + g += & + det_alpha_grad_lapl_SVD(1,e,l) * jast_grad_jast_inv_x(e) + & + det_alpha_grad_lapl_SVD(2,e,l) * jast_grad_jast_inv_y(e) + & + det_alpha_grad_lapl_SVD(3,e,l) * jast_grad_jast_inv_z(e) + enddo + h = 0.d0 + do e = elec_alpha_num+1, elec_num + h += & + det_beta_grad_lapl_SVD(1,e,l) * jast_grad_jast_inv_x(e) + & + det_beta_grad_lapl_SVD(2,e,l) * jast_grad_jast_inv_y(e) + & + det_beta_grad_lapl_SVD(3,e,l) * jast_grad_jast_inv_z(e) + enddo + T += 2.d0 * ( g * det_beta_value_SVD(l) + h * det_alpha_value_SVD(l) ) + g = det_alpha_value_SVD(l) * det_beta_value_SVD(l) + V = E_pot * g + do e = 1, elec_alpha_num + V -= pseudo_non_local_SVD(e) * g + V += det_alpha_pseudo_SVD(e,l) * det_beta_value_SVD(l) + enddo + do e = elec_alpha_num+1, elec_num + V -= pseudo_non_local_SVD(e) * g + V += det_alpha_value_SVD(l) * det_beta_pseudo_SVD(e,l) + enddo + f = -0.5d0*T + V + f *= psidet_inv_SVD * psidet_inv_SVD + ci_h_matrix_diag_SVD(l) = f * det_alpha_value_SVD(l) * det_beta_value_SVD(l) + enddo + + ci_h_matrix_diag_SVD_min = min(ci_h_matrix_diag_SVD_min,minval(ci_h_matrix_diag_SVD)) + ci_h_matrix_diag_SVD_max = max(ci_h_matrix_diag_SVD_max,maxval(ci_h_matrix_diag_SVD)) + SOFT_TOUCH ci_h_matrix_diag_SVD_min ci_h_matrix_diag_SVD_max +END_PROVIDER + + diff --git a/src/PROPERTIES/properties_ci_postSVD.irp.f b/src/PROPERTIES/properties_ci_postSVD.irp.f new file mode 100644 index 0000000..8222a1b --- /dev/null +++ b/src/PROPERTIES/properties_ci_postSVD.irp.f @@ -0,0 +1,235 @@ + + + +BEGIN_PROVIDER [ double precision, ci_overlap_psidet_postSVD, (size_ci_overlap_psidet_postSVD) ] + implicit none + BEGIN_DOC + ! !!! + ! < psi_0 | det(j) > + ! Dimensions : n_svd_coefs2 + END_DOC + + integer :: k, kp + do k = 1, n_svd_coefs + do kp = 1, n_svd_coefs + ci_overlap_psidet_postSVD(kp+(k-1)*n_svd_coefs) = det_alpha_value_SVD(k) * det_beta_value_SVD(kp) * psidet_inv_SVD + enddo + enddo + + ci_overlap_psidet_postSVD_min = min(ci_overlap_psidet_postSVD_min,minval(ci_overlap_psidet_postSVD)) + ci_overlap_psidet_postSVD_max = max(ci_overlap_psidet_postSVD_max,maxval(ci_overlap_psidet_postSVD)) + SOFT_TOUCH ci_overlap_psidet_postSVD_min ci_overlap_psidet_postSVD_max +END_PROVIDER + + + + + +BEGIN_PROVIDER [ double precision, ci_h_psidet_postSVD, (size_ci_h_psidet_postSVD) ] + implicit none + BEGIN_DOC + ! !!! + ! < psi_0 |H| det(j) > + ! Dimensions : n_svd_coefs2 + END_DOC + + integer :: k, kp, e + double precision :: T + + do k = 1, n_svd_coefs + do kp = 1, n_svd_coefs + T = 0.d0 + do e = 1, elec_alpha_num + T += det_alpha_grad_lapl_SVD(4,e,k) * det_beta_value_SVD(kp) + enddo + do e = elec_beta_num+1, elec_num + T += det_alpha_value_SVD(k) * det_beta_grad_lapl_SVD(4,e,kp) + enddo + ci_h_psidet_postSVD(kp+(k-1)*n_svd_coefs) = -0.5d0*T + E_pot * det_alpha_value_SVD(k) * det_beta_value_SVD(kp) + ci_h_psidet_postSVD(kp+(k-1)*n_svd_coefs) *= psidet_inv_SVD + enddo + enddo + + ci_h_psidet_postSVD_min = min(ci_h_psidet_postSVD_min,minval(ci_h_psidet_postSVD)) + ci_h_psidet_postSVD_max = max(ci_h_psidet_postSVD_max,maxval(ci_h_psidet_postSVD)) + SOFT_TOUCH ci_h_psidet_postSVD_min ci_h_psidet_postSVD_max +END_PROVIDER + + + + + + + +BEGIN_PROVIDER [ double precision, ci_overlap_matrix_postSVD, (size_ci_overlap_matrix_postSVD) ] + implicit none + BEGIN_DOC + ! !!! + ! < det(i) | det(j) > + ! Dimensions : n_svd_coefs2 * n_svd_coefs2 + END_DOC + + integer :: k, kp, l, lp + double precision :: f + + do k = 1, n_svd_coefs + do kp = 1, n_svd_coefs + f = det_alpha_value_SVD(k) * det_beta_value_SVD(kp) * psidet_inv_SVD * psidet_inv_SVD + do l = 1, n_svd_coefs + do lp = 1, n_svd_coefs + ci_overlap_matrix_postSVD(lp+(l-1)*n_svd_coefs+(kp-1)*n_svd_coefs2+(k-1)*n_svd_coefs3) = det_alpha_value_SVD(l) * det_beta_value_SVD(lp) * f + enddo + enddo + enddo + enddo + + ci_overlap_matrix_postSVD_min = min(ci_overlap_matrix_postSVD_min,minval(ci_overlap_matrix_postSVD)) + ci_overlap_matrix_postSVD_max = max(ci_overlap_matrix_postSVD_max,maxval(ci_overlap_matrix_postSVD)) + SOFT_TOUCH ci_overlap_matrix_postSVD_min ci_overlap_matrix_postSVD_max +END_PROVIDER + + + + + + +BEGIN_PROVIDER [ double precision, ci_h_matrix_postSVD, (size_ci_h_matrix_postSVD) ] + implicit none + BEGIN_DOC + ! !!! + ! < det(i) | H | det(j) > + ! Dimensions : n_svd_coefs2 * n_svd_coefs2 + END_DOC + + integer :: k, kp, l, lp, e + double precision :: f, g, h, T, V + + do l = 1, n_svd_coefs + do lp = 1, n_svd_coefs + ! Lapl D + g = 0.d0 + do e = 1, elec_alpha_num + g += det_alpha_grad_lapl_SVD(4,e,l) * det_beta_value_SVD(lp) + enddo + do e = elec_alpha_num+1, elec_num + g += det_alpha_value_SVD(l) * det_beta_grad_lapl_SVD(4,e,lp) + enddo + T = g + ! D (Lapl J)/J + g = 0.d0 + do e = 1, elec_num + g += jast_lapl_jast_inv(e) + enddo + T += det_alpha_value_SVD(l) * det_beta_value_SVD(lp) * g + ! 2 (grad D).(Grad J)/J + g = 0.d0 + do e = 1, elec_alpha_num + g += & + det_alpha_grad_lapl_SVD(1,e,l) * jast_grad_jast_inv_x(e) + & + det_alpha_grad_lapl_SVD(2,e,l) * jast_grad_jast_inv_y(e) + & + det_alpha_grad_lapl_SVD(3,e,l) * jast_grad_jast_inv_z(e) + enddo + h = 0.d0 + do e = elec_alpha_num+1, elec_num + h += & + det_beta_grad_lapl_SVD(1,e,lp) * jast_grad_jast_inv_x(e) + & + det_beta_grad_lapl_SVD(2,e,lp) * jast_grad_jast_inv_y(e) + & + det_beta_grad_lapl_SVD(3,e,lp) * jast_grad_jast_inv_z(e) + enddo + T += 2.d0 * ( g * det_beta_value_SVD(lp) + h * det_alpha_value_SVD(l) ) + g = det_alpha_value_SVD(l) * det_beta_value_SVD(lp) + V = E_pot * g + do e = 1, elec_alpha_num + V -= pseudo_non_local_SVD(e) * g + V += det_alpha_pseudo_SVD(e,l) * det_beta_value_SVD(lp) + enddo + do e = elec_alpha_num+1, elec_num + V -= pseudo_non_local_SVD(e) * g + V += det_alpha_value_SVD(l) * det_beta_pseudo_SVD(e,lp) + enddo + f = -0.5d0*T + V + f *= psidet_inv_SVD * psidet_inv_SVD + do k = 1, n_svd_coefs + do kp = 1, n_svd_coefs + ci_h_matrix_postSVD(kp+(k-1)*n_svd_coefs+(lp-1)*n_svd_coefs2+(l-1)*n_svd_coefs3) = f * det_alpha_value_SVD(k) * det_beta_value_SVD(kp) + enddo + enddo + enddo + enddo + + ci_h_matrix_postSVD_min = min(ci_h_matrix_postSVD_min,minval(ci_h_matrix_postSVD)) + ci_h_matrix_postSVD_max = max(ci_h_matrix_postSVD_max,maxval(ci_h_matrix_postSVD)) + SOFT_TOUCH ci_h_matrix_postSVD_min ci_h_matrix_postSVD_max +END_PROVIDER + + + + + + +BEGIN_PROVIDER [ double precision, ci_h_matrix_diag_postSVD, (size_ci_h_matrix_diag_postSVD) ] + implicit none + BEGIN_DOC + ! < det(i) |H| det(j) > + ! + ! Dimensions : n_svd_coefs2 + END_DOC + + integer :: l, lp, e + double precision :: f, g, h, T, V + + do l = 1, n_svd_coefs + do lp = 1, n_svd_coefs + ! Lapl D + g = 0.d0 + do e = 1, elec_alpha_num + g += det_alpha_grad_lapl_SVD(4,e,l) * det_beta_value_SVD(lp) + enddo + do e = elec_alpha_num+1, elec_num + g += det_alpha_value_SVD(l) * det_beta_grad_lapl_SVD(4,e,lp) + enddo + T = g + ! D (Lapl J)/J + g = 0.d0 + do e = 1, elec_num + g += jast_lapl_jast_inv(e) + enddo + T += det_alpha_value_SVD(l) * det_beta_value_SVD(lp) * g + ! 2 (grad D).(Grad J)/J + g = 0.d0 + do e = 1, elec_alpha_num + g += & + det_alpha_grad_lapl_SVD(1,e,l) * jast_grad_jast_inv_x(e) + & + det_alpha_grad_lapl_SVD(2,e,l) * jast_grad_jast_inv_y(e) + & + det_alpha_grad_lapl_SVD(3,e,l) * jast_grad_jast_inv_z(e) + enddo + h = 0.d0 + do e = elec_alpha_num+1, elec_num + h += & + det_beta_grad_lapl_SVD(1,e,lp) * jast_grad_jast_inv_x(e) + & + det_beta_grad_lapl_SVD(2,e,lp) * jast_grad_jast_inv_y(e) + & + det_beta_grad_lapl_SVD(3,e,lp) * jast_grad_jast_inv_z(e) + enddo + T += 2.d0 * ( g * det_beta_value_SVD(lp) + h * det_alpha_value_SVD(l) ) + g = det_alpha_value_SVD(l) * det_beta_value_SVD(lp) + V = E_pot * g + do e = 1, elec_alpha_num + V -= pseudo_non_local_SVD(e) * g + V += det_alpha_pseudo_SVD(e,l) * det_beta_value_SVD(lp) + enddo + do e = elec_alpha_num+1, elec_num + V -= pseudo_non_local_SVD(e) * g + V += det_alpha_value_SVD(l) * det_beta_pseudo_SVD(e,lp) + enddo + f = -0.5d0*T + V + f *= psidet_inv_SVD * psidet_inv_SVD + ci_h_matrix_diag_postSVD(lp+(l-1)*n_svd_coefs) = f * det_alpha_value_SVD(l) * det_beta_value_SVD(lp) + enddo + enddo + + ci_h_matrix_diag_postSVD_min = min(ci_h_matrix_diag_postSVD_min,minval(ci_h_matrix_diag_postSVD)) + ci_h_matrix_diag_postSVD_max = max(ci_h_matrix_diag_postSVD_max,maxval(ci_h_matrix_diag_postSVD)) + SOFT_TOUCH ci_h_matrix_diag_postSVD_min ci_h_matrix_diag_postSVD_max +END_PROVIDER + + diff --git a/src/PROPERTIES/properties_deriv_jast.irp.f b/src/PROPERTIES/properties_deriv_jast.irp.f new file mode 100644 index 0000000..122f9e5 --- /dev/null +++ b/src/PROPERTIES/properties_deriv_jast.irp.f @@ -0,0 +1,238 @@ + +BEGIN_PROVIDER [ double precision, E_deriv_nucPar_loc1, (size_E_deriv_nucPar_loc1) ] + implicit none + BEGIN_DOC + ! Local energy variation with respect to nuclear parameters + ! + ! Dimensions : nucl_num + END_DOC + + integer :: i + + do i = 1, nucl_num + E_deriv_nucPar_loc1(i) = E_loc*jast_elec_Simple_deriv_nucPar(i) + enddo + + E_deriv_nucPar_loc1_min = min(E_deriv_nucPar_loc1_min,minval(E_deriv_nucPar_loc1)) + E_deriv_nucPar_loc1_max = max(E_deriv_nucPar_loc1_max,maxval(E_deriv_nucPar_loc1)) + SOFT_TOUCH E_deriv_nucPar_loc1_min E_deriv_nucPar_loc1_max + +END_PROVIDER + + +BEGIN_PROVIDER [ double precision, E_deriv_nucPar_loc2, (size_E_deriv_nucPar_loc2) ] + implicit none + BEGIN_DOC + ! Local energy variation with respect to nuclear parameters + ! + ! Dimensions : nucl_num + END_DOC + + integer :: i + + do i=1,nucl_num + E_deriv_nucPar_loc2(i) = jast_elec_Simple_deriv_nucPar(i) + enddo + + E_deriv_nucPar_loc2_min = min(E_deriv_nucPar_loc2_min,minval(E_deriv_nucPar_loc2)) + E_deriv_nucPar_loc2_max = max(E_deriv_nucPar_loc2_max,maxval(E_deriv_nucPar_loc2)) + SOFT_TOUCH E_deriv_nucPar_loc2_min E_deriv_nucPar_loc2_max +END_PROVIDER + + + + + + +BEGIN_PROVIDER [ double precision, E_deriv_bPar_loc1 ] + implicit none + BEGIN_DOC + ! Local energy variation with respect to parameter b + END_DOC + + E_deriv_bPar_loc1 = E_loc*J_deriv_bPar_ex + + E_deriv_bPar_loc1_min = min(E_deriv_bPar_loc1_min, E_deriv_bPar_loc1) + E_deriv_bPar_loc1_max = max(E_deriv_bPar_loc1_max, E_deriv_bPar_loc1) + SOFT_TOUCH E_deriv_bPar_loc1_min E_deriv_bPar_loc1_max +END_PROVIDER + +BEGIN_PROVIDER [ double precision, E_deriv_bPar_loc2 ] + implicit none + BEGIN_DOC + ! Local energy variation with respect to parameter b + END_DOC + + E_deriv_bPar_loc2 = J_deriv_bPar_ex + + E_deriv_bPar_loc2_min = min(E_deriv_bPar_loc2_min, E_deriv_bPar_loc2) + E_deriv_bPar_loc2_max = max(E_deriv_bPar_loc2_max, E_deriv_bPar_loc2) + SOFT_TOUCH E_deriv_bPar_loc2_min E_deriv_bPar_loc2_max +END_PROVIDER + + + + + +BEGIN_PROVIDER [ double precision, J_deriv_nucPar_verif, (size_J_deriv_nucPar_verif) ] + implicit none + BEGIN_DOC + ! Jastrow variation with respect to nuclear parameters + ! + ! Dimensions : nucl_num + END_DOC + + integer :: i, j + double precision :: eps = 1d-7, der1, der2, pos0 + + do j = 1, nucl_num + !!! + pos0 = eps * jast_pen(j) + !!! + jast_pen(j) = jast_pen(j) + pos0 + TOUCH jast_pen + der1 = 0.d0 + !DIR$ LOOP COUNT (100) + do i = 1, elec_num + der1 += jast_elec_Simple_value(i) + end do + !!! + jast_pen(j) = jast_pen(j) - 2.d0 * pos0 + TOUCH jast_pen + der2 = 0.d0 + !DIR$ LOOP COUNT (100) + do i = 1, elec_num + der2 += jast_elec_Simple_value(i) + end do + !!! + J_deriv_nucPar_verif(j) = 0.5d0 * (der1 - der2) / pos0 + !!! + end do + + J_deriv_nucPar_verif_min = min(J_deriv_nucPar_verif_min,minval(J_deriv_nucPar_verif)) + J_deriv_nucPar_verif_max = max(J_deriv_nucPar_verif_max,maxval(J_deriv_nucPar_verif)) + SOFT_TOUCH J_deriv_nucPar_verif_min J_deriv_nucPar_verif_max + +END_PROVIDER + + + +BEGIN_PROVIDER [ double precision, J_deriv_nucPar_ex, (size_J_deriv_nucPar_ex) ] + implicit none + BEGIN_DOC + ! Jastrow variation with respect to nuclear parameters + ! + ! Dimensions : nucl_num + END_DOC + + integer :: j + + do j = 1, nucl_num + J_deriv_nucPar_ex(j) = jast_elec_Simple_deriv_nucPar(j) + end do + + J_deriv_nucPar_ex_min = min(J_deriv_nucPar_ex_min,minval(J_deriv_nucPar_ex)) + J_deriv_nucPar_ex_max = max(J_deriv_nucPar_ex_max,maxval(J_deriv_nucPar_ex)) + SOFT_TOUCH J_deriv_nucPar_ex_min J_deriv_nucPar_ex_max + +END_PROVIDER + + + +BEGIN_PROVIDER [ double precision, J_deriv_bPar_ex ] + implicit none + BEGIN_DOC + ! Jastrow variation with respect to parameter b + ! we suppose that jast_b_up_up = jast_b_up_dn + END_DOC + + double precision :: tmp, Jtmp, a, b, rij + integer :: i, j + + b = jast_b_up_up ! and also = jast_b_up_dn + + ! parallele spin up-up + Jtmp = 0.d0 + a = jast_a_up_up + do j = 1, elec_alpha_num-1 + !DIR$ LOOP COUNT (50) + do i = j+1, elec_alpha_num + rij = elec_dist(i,j) + tmp = rij/(1.d0+b*rij) + Jtmp = Jtmp + tmp * tmp + enddo + enddo + do j = elec_alpha_num+1, elec_num-1 + !DIR$ LOOP COUNT (50) + do i = j+1, elec_num + rij = elec_dist(i,j) + tmp = rij/(1.d0+b*rij) + Jtmp = Jtmp + tmp * tmp + enddo + enddo + J_deriv_bPar_ex = -1.d0 * a * Jtmp + + + + ! anti-parallele spin + Jtmp = 0.d0 + a = jast_a_up_dn + do j = 1, elec_alpha_num + !DIR$ LOOP COUNT (50) + do i = elec_alpha_num+1, elec_num + rij = elec_dist(i,j) + tmp = rij/(1.d0+b*rij) + Jtmp = Jtmp + tmp * tmp + enddo + enddo + J_deriv_bPar_ex = J_deriv_bPar_ex - a * Jtmp + + + J_deriv_bPar_ex_min = min(J_deriv_bPar_ex_min, J_deriv_bPar_ex) + J_deriv_bPar_ex_max = max(J_deriv_bPar_ex_max, J_deriv_bPar_ex) + SOFT_TOUCH J_deriv_bPar_ex_min J_deriv_bPar_ex_max + +END_PROVIDER + + + +BEGIN_PROVIDER [ double precision, J_deriv_bPar_verif ] + implicit none + BEGIN_DOC + ! verification: Jastrow variation with respect to parameter b + ! we suppose that jast_b_up_up = jast_b_up_dn + END_DOC + + integer :: i + double precision :: eps = 1d-7, der1, der2, pos0 + + pos0 = eps * jast_b_up_up + ! !!! + jast_b_up_up = jast_b_up_up + pos0 + TOUCH jast_b_up_up + jast_b_up_dn = jast_b_up_up + TOUCH jast_b_up_dn + der1 = 0.d0 + !DIR$ LOOP COUNT (100) + do i = 1, elec_num + der1 += jast_elec_Simple_value(i) + end do + ! !!! + jast_b_up_up = jast_b_up_up - 2.d0 * pos0 + TOUCH jast_b_up_up + jast_b_up_dn = jast_b_up_up + TOUCH jast_b_up_dn + der2 = 0.d0 + !DIR$ LOOP COUNT (100) + do i = 1, elec_num + der2 += jast_elec_Simple_value(i) + end do + ! !!! + J_deriv_bPar_verif = 0.5d0 * (der1 - der2) / pos0 + + + J_deriv_bPar_verif_min = min(J_deriv_bPar_verif_min, J_deriv_bPar_verif) + J_deriv_bPar_verif_max = max(J_deriv_bPar_verif_max, J_deriv_bPar_verif) + SOFT_TOUCH J_deriv_bPar_verif_min J_deriv_bPar_verif_max + +END_PROVIDER diff --git a/src/PROPERTIES/properties_energy.irp.f b/src/PROPERTIES/properties_energy.irp.f index 0f01449..95ca9e3 100644 --- a/src/PROPERTIES/properties_energy.irp.f +++ b/src/PROPERTIES/properties_energy.irp.f @@ -281,4 +281,3 @@ END_PROVIDER - diff --git a/src/PROPERTIES/properties_energy_SVD.irp.f b/src/PROPERTIES/properties_energy_SVD.irp.f new file mode 100644 index 0000000..0c3c9eb --- /dev/null +++ b/src/PROPERTIES/properties_energy_SVD.irp.f @@ -0,0 +1,49 @@ +!==========================================================================! +! DIMENSIONS ! +!==========================================================================! + +BEGIN_PROVIDER [ double precision, E_kin_elec_SVD, (elec_num) ] + implicit none + BEGIN_DOC + ! Electronic Kinetic energy : -1/2 (Lapl.Psi_SVD)/Psi_SVD + END_DOC + integer :: i + do i = 1, elec_num + E_kin_elec_SVD(i) = -0.5d0 * psi_lapl_psi_inv_SVD(i) + enddo +END_PROVIDER + + + +!==========================================================================! +! PROPERTIES ! +!==========================================================================! + + +BEGIN_PROVIDER [ double precision, E_loc_SVD ] + implicit none + include '../types.F' + BEGIN_DOC + ! Local energy : E_kin + E_pot + E_nucl + END_DOC + + integer :: i + + E_loc_SVD = E_nucl + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT(200) + do i = 1, elec_num + E_loc_SVD += E_kin_elec_SVD(i) + E_pot_elec(i) + enddo + + ! Avoid divergence of E_loc_SVD and population explosion + if (do_pseudo) then + double precision :: delta_e + E_loc_SVD = max(2.d0*E_ref, E_loc_SVD) + endif + + E_loc_SVD_min = min(E_loc_SVD,E_loc_SVD_min) + E_loc_SVD_max = max(E_loc_SVD,E_loc_SVD_max) + SOFT_TOUCH E_loc_SVD_min E_loc_SVD_max + +END_PROVIDER diff --git a/src/QMC_SVD/v0/test_SVD.py b/src/QMC_SVD/v0/test_SVD.py new file mode 100755 index 0000000..6c1aec9 --- /dev/null +++ b/src/QMC_SVD/v0/test_SVD.py @@ -0,0 +1,262 @@ +#!/usr/bin/env python3 +# !!! +import sys, os +QMCCHEM_PATH=os.environ["QMCCHEM_PATH"] +sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/") +# !!! +from ezfio import ezfio +from math import sqrt +from datetime import datetime +import time +import numpy as np +import subprocess +from scipy.linalg import eig, eigh + +# PARAMETERS +block_time = 20 +eps = 1. + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def get_energy(): + buffer = subprocess.check_output(['qmcchem', 'result', '-e', 'e_loc', filename], encoding='UTF-8') + if buffer.strip() != "": + buffer = buffer.splitlines()[-1] + _, energy, error = [float(x) for x in buffer.split()] + return energy, error + else: + return None, None +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def run_qmc(): + return subprocess.check_output(['qmcchem', 'run', filename]) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def stop_qmc(): + subprocess.check_output(['qmcchem', 'stop', filename]) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def set_vmc_params(): + #subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'Simple', + # '-m', 'VMC', + # '-l', str(20), + # '--time-step=0.3', + # '--stop-time=36000', + # '--norm=1.e-5', + # '-w', '10', + # filename]) + subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'None', '-l', str(block_time), filename]) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def get_Ci_h_matrix_svd(n_svd): + # !!! + Ci_h_matrix_svd = np.zeros( (n_svd,n_svd) ) + # !!! + beg_Ci_h_matrix_svd = results.find('Ci_h_matrix_svd : [ ') + len( 'Ci_h_matrix_svd : [ ' ) + end_Ci_h_matrix_svd = len(results)#results.find('E_loc :') + Ci_h_matrix_svd_buf = results[beg_Ci_h_matrix_svd:end_Ci_h_matrix_svd] + Ci_h_matrix_svd_buf = Ci_h_matrix_svd_buf.split( '\n' ) + # !!! + for iline in range(1, n_svd**2+1): + # !!! + line = Ci_h_matrix_svd_buf[iline].split() + indc = int( line[0] ) + errS = float( line[4] ) + #if( errS>eps ): + #print( line ) + if( indc != iline ): + print('Error in reading Ci_h_matrix_svd') + stop + else: + #Ci_h_matrix_svd[indc-1] = float( line[2] ) + irow = indc % n_svd + icol = indc // n_svd + if( irow!=0 ): + Ci_h_matrix_svd[irow-1][icol] = float( line[2] ) + else: + Ci_h_matrix_svd[n_svd-1][icol-1] = float( line[2] ) + # !!! + # !!! + # Ci_h_matrix_svd = np.reshape(Ci_h_matrix_svd, (n_svd, n_svd), order='F') + # !!! + return(Ci_h_matrix_svd) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def get_Ci_overlap_matrix_svd(n_svd): + # !!! + Ci_overlap_matrix_svd = np.zeros( (n_svd,n_svd) ) + # !!! + beg_Ci_overlap_matrix_svd = results.find('Ci_overlap_matrix_svd : [ ') + len( 'Ci_overlap_matrix_svd : [ ' ) + end_Ci_overlap_matrix_svd = len(results)#results.find('Ci_h_matrix_svd : [') + Ci_overlap_matrix_svd_buf = results[beg_Ci_overlap_matrix_svd:end_Ci_overlap_matrix_svd] + Ci_overlap_matrix_svd_buf = Ci_overlap_matrix_svd_buf.split( '\n' ) + # !!! + for iline in range(1, n_svd**2+1): + # !!! + line = Ci_overlap_matrix_svd_buf[iline].split() + indc = int( line[0] ) + # !!! + errS = float( line[4] ) + #if( errS>eps ): + #print( line ) + if( indc != iline ): + print('Error in reading Ci_overlap_matrix_svd') + stop + # !!! + # !!! + else: + #Ci_overlap_matrix_svd[indc-1] = float( line[2] ) + irow = indc % n_svd + icol = indc // n_svd + if( irow!=0 ): + Ci_overlap_matrix_svd[irow-1][icol] = float( line[2] ) + else: + Ci_overlap_matrix_svd[n_svd-1][icol-1] = float( line[2] ) + # !!! + # !!! + # !!! + #Ci_overlap_matrix_svd = np.reshape(Ci_overlap_matrix_svd, (n_svd, n_svd), order='F') + # !!! + return(Ci_overlap_matrix_svd) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + + + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def get_Ci_h_matrix_postsvd(n_svd): + # !!! + Ci_h_matrix_postsvd = np.zeros( (n_svd*n_svd*n_svd*n_svd) ) + # !!! + beg_Ci_h_matrix_postsvd = results.find('Ci_h_matrix_postsvd : [ ') + len( 'Ci_h_matrix_postsvd : [ ' ) + end_Ci_h_matrix_postsvd = len(results) + Ci_h_matrix_postsvd_buf = results[beg_Ci_h_matrix_postsvd:end_Ci_h_matrix_postsvd] + Ci_h_matrix_postsvd_buf = Ci_h_matrix_postsvd_buf.split( '\n' ) + # !!! + for iline in range(1, n_svd**4+1): + # !!! + line = Ci_h_matrix_postsvd_buf[iline].split() + indc = int( line[0] ) + errS = float( line[4] ) + #if( errS>eps ): + #print( line ) + if( indc != iline ): + print('Error in reading Ci_h_matrix_postsvd') + stop + else: + Ci_h_matrix_postsvd[indc-1] = float( line[2] ) + # !!! + Ci_h_matrix_postsvd = np.reshape(Ci_h_matrix_postsvd, (n_svd*n_svd, n_svd*n_svd), order='F') + # !!! + return(Ci_h_matrix_postsvd) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def get_Ci_overlap_matrix_postsvd(n_svd): + # !!! + Ci_overlap_matrix_postsvd = np.zeros( (n_svd*n_svd*n_svd*n_svd) ) + # !!! + beg_Ci_overlap_matrix_postsvd = results.find('Ci_overlap_matrix_postsvd : [ ') + len( 'Ci_overlap_matrix_postsvd : [ ' ) + end_Ci_overlap_matrix_postsvd = len(results) + Ci_overlap_matrix_postsvd_buf = results[beg_Ci_overlap_matrix_postsvd:end_Ci_overlap_matrix_postsvd] + Ci_overlap_matrix_postsvd_buf = Ci_overlap_matrix_postsvd_buf.split( '\n' ) + # !!! + for iline in range(1, n_svd**4+1): + # !!! + line = Ci_overlap_matrix_postsvd_buf[iline].split() + indc = int( line[0] ) + errS = float( line[4] ) + #if( errS>eps ): + #print( line ) + if( indc != iline ): + print('Error in reading Ci_overlap_matrix_postsvd') + stop + else: + Ci_overlap_matrix_postsvd[indc-1] = float( line[2] ) + # !!! + Ci_overlap_matrix_postsvd = np.reshape(Ci_overlap_matrix_postsvd, (n_svd*n_svd, n_svd*n_svd), order='F') + # !!! + return(Ci_overlap_matrix_postsvd) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + + + + + + + + +if __name__ == '__main__': + t0 = time.time() + # !!! + filename = "/home/ammar/qp2/src/svdwf/h2o.ezfio" + ezfio.set_file(filename) + # !!! + print("Today's date:", datetime.now() ) + print("filename = {}".format(filename)) + print("start QMC:") + #set_vmc_params() + #run_qmc() + # + ##stop_qmc() + results = subprocess.check_output(['qmcchem', 'result', filename], encoding='UTF-8') + # !!! + #file = open('results.txt','a') + #file.write('\n \n \n') + #file.write('- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n \n') + #file.write("Today's date: {}\n".format(datetime.now()) ) + #file.write("filename = {}\n".format(filename)) + #file.write('\n') + #file.write( results ) + #file.write('\n') + #print("end QMC after {} minutes\n".format((time.time()-t0)/60.) ) + #file.write('+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +\n \n') + #file.close() + # !!! + E_loc, ErrEloc = get_energy() + print('Eloc = {} +/- {}'.format(E_loc, ErrEloc)) + # !!! + n_svd = 10 + Ci_h_matrix_svd = get_Ci_h_matrix_svd(n_svd) + Ci_overlap_matrix_svd = get_Ci_overlap_matrix_svd(n_svd) + # !!! + aa = Ci_h_matrix_svd + bb = Ci_overlap_matrix_svd + eigvals_svd, vr = eig(aa, bb, left=False, right=True, overwrite_a=True, overwrite_b=True, check_finite=True, homogeneous_eigvals=False) + print( eigvals_svd+9.194966082434476 ) + # !!! + Ci_h_matrix_postsvd = get_Ci_h_matrix_postsvd(n_svd) + Ci_overlap_matrix_postsvd = get_Ci_overlap_matrix_postsvd(n_svd) + # !!! + aa = Ci_h_matrix_postsvd + bb = Ci_overlap_matrix_postsvd + eigvals_postsvd, vr = eig(aa, bb, left=False, right=True, overwrite_a=True, overwrite_b=True, check_finite=True, homogeneous_eigvals=False) + print( eigvals_postsvd+9.194966082434476 ) + # !!! + print("end code after {:.3f} minutes".format((time.time()-t0)/60.) ) + # !!! +# !!! + + diff --git a/src/QMC_SVD/v1/QR.py b/src/QMC_SVD/v1/QR.py new file mode 100644 index 0000000..262ee4e --- /dev/null +++ b/src/QMC_SVD/v1/QR.py @@ -0,0 +1,10 @@ +# !!! +import numpy as np +# !!! +def QR_fact(X): + Q, R = np.linalg.qr(X, mode="reduced") + D = np.diag( np.sign( np.diag(R) ) ) + Qunique = np.dot(Q,D) + #Runique = np.dot(D,R) + return(Qunique) +# !!! \ No newline at end of file diff --git a/src/QMC_SVD/v1/RSVD.py b/src/QMC_SVD/v1/RSVD.py new file mode 100644 index 0000000..4f59f39 --- /dev/null +++ b/src/QMC_SVD/v1/RSVD.py @@ -0,0 +1,20 @@ +# !!! +import numpy as np +from QR import QR_fact +# !!! +def powit_RSVD(X, new_r, nb_powit, nb_oversamp): + # !!! + G = np.random.randn(X.shape[1], new_r+nb_oversamp) + Q = QR_fact( np.dot(X,G) ) + # !!! + for _ in range(nb_powit): + Q = QR_fact( np.dot(X.T,Q) ) + Q = QR_fact( np.dot(X,Q) ) + # !!! + Y = np.dot(Q.T,X) + # !!! + U, S, VT = np.linalg.svd(Y, full_matrices=0) + U = np.dot(Q,U) + return U[:,:(new_r)], S[:(new_r)], VT[:(new_r),:] + # !!! +# !!! \ No newline at end of file diff --git a/src/QMC_SVD/v1/diag_after_QMCCHEM.py b/src/QMC_SVD/v1/diag_after_QMCCHEM.py new file mode 100755 index 0000000..4e775df --- /dev/null +++ b/src/QMC_SVD/v1/diag_after_QMCCHEM.py @@ -0,0 +1,513 @@ +#!/usr/bin/env python3 +# !!! +import sys, os +QMCCHEM_PATH=os.environ["QMCCHEM_PATH"] +sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/") +# !!! +from ezfio import ezfio +from math import sqrt +from datetime import datetime +import time +import numpy as np +import subprocess +from scipy.linalg import eig, eigh +from RSVD import powit_RSVD + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def get_energy(): + buffer = subprocess.check_output(['qmcchem', 'result', '-e', 'e_loc', EZFIO_file], encoding='UTF-8') + if buffer.strip() != "": + buffer = buffer.splitlines()[-1] + _, energy, error = [float(x) for x in buffer.split()] + return energy, error + else: + return None, None +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def run_qmc(): + return subprocess.check_output(['qmcchem', 'run', EZFIO_file]) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def stop_qmc(): + subprocess.check_output(['qmcchem', 'stop', EZFIO_file]) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def set_vmc_params(): + #subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'Simple', + # '-m', 'VMC', + # '-l', str(20), + # '--time-step=0.3', + # '--stop-time=36000', + # '--norm=1.e-5', + # '-w', '10', + # EZFIO_file]) + subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'None', '-l', str(block_time), EZFIO_file]) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def get_Ci_h_matrix_svd(): + # !!! + Ci_h_matrix_svd = np.zeros( (n_svd,n_svd) ) + # !!! + beg_Ci_h_matrix_svd = results.find('Ci_h_matrix_svd : [ ') + len( 'Ci_h_matrix_svd : [ ' ) + end_Ci_h_matrix_svd = len(results) + Ci_h_matrix_svd_buf = results[beg_Ci_h_matrix_svd:end_Ci_h_matrix_svd] + Ci_h_matrix_svd_buf = Ci_h_matrix_svd_buf.split( '\n' ) + # !!! + for iline in range(1, n_svd**2+1): + # !!! + line = Ci_h_matrix_svd_buf[iline].split() + indc = int( line[0] ) + errS = float( line[4] ) + #if( errS>eps ): + #print( line ) + if( indc != iline ): + print('Error in reading Ci_h_matrix_svd') + stop + else: + #Ci_h_matrix_svd[indc-1] = float( line[2] ) + irow = indc % n_svd + icol = indc // n_svd + if( irow!=0 ): + Ci_h_matrix_svd[irow-1][icol] = float( line[2] ) + else: + Ci_h_matrix_svd[n_svd-1][icol-1] = float( line[2] ) + # !!! + # !!! + # Ci_h_matrix_svd = np.reshape(Ci_h_matrix_svd, (n_svd, n_svd), order='F') + # !!! + return(Ci_h_matrix_svd) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def get_Ci_overlap_matrix_svd(): + # !!! + Ci_overlap_matrix_svd = np.zeros( (n_svd,n_svd) ) + # !!! + beg_Ci_overlap_matrix_svd = results.find('Ci_overlap_matrix_svd : [ ') + len( 'Ci_overlap_matrix_svd : [ ' ) + end_Ci_overlap_matrix_svd = len(results) + Ci_overlap_matrix_svd_buf = results[beg_Ci_overlap_matrix_svd:end_Ci_overlap_matrix_svd] + Ci_overlap_matrix_svd_buf = Ci_overlap_matrix_svd_buf.split( '\n' ) + # !!! + for iline in range(1, n_svd**2+1): + # !!! + line = Ci_overlap_matrix_svd_buf[iline].split() + indc = int( line[0] ) + # !!! + errS = float( line[4] ) + #if( errS>eps ): + #print( line ) + if( indc != iline ): + print('Error in reading Ci_overlap_matrix_svd') + stop + # !!! + # !!! + else: + #Ci_overlap_matrix_svd[indc-1] = float( line[2] ) + irow = indc % n_svd + icol = indc // n_svd + if( irow!=0 ): + Ci_overlap_matrix_svd[irow-1][icol] = float( line[2] ) + else: + Ci_overlap_matrix_svd[n_svd-1][icol-1] = float( line[2] ) + # !!! + # !!! + # !!! + #Ci_overlap_matrix_svd = np.reshape(Ci_overlap_matrix_svd, (n_svd, n_svd), order='F') + # !!! + return(Ci_overlap_matrix_svd) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + + + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def get_Ci_h_matrix_postsvd(): + #file = open('verif_order.txt','w') + # !!! + Ci_h_matrix_postsvd = np.zeros( (n_svd*n_svd , n_svd*n_svd) ) + # !!! + beg_Ci_h_matrix_postsvd = results.find('Ci_h_matrix_postsvd : [ ') + len( 'Ci_h_matrix_postsvd : [ ' ) + end_Ci_h_matrix_postsvd = len(results) + Ci_h_matrix_postsvd_buf = results[beg_Ci_h_matrix_postsvd:end_Ci_h_matrix_postsvd] + Ci_h_matrix_postsvd_buf = Ci_h_matrix_postsvd_buf.split( '\n' ) + # !!! + for iline in range(1, n_svd**4+1): + # !!! + line = Ci_h_matrix_postsvd_buf[iline].split() + indc = int( line[0] ) + errS = float( line[4] ) + #if( errS>eps ): + #print( line ) + if( indc != iline ): + print('Error in reading Ci_h_matrix_postsvd') + stop + else: + # !!! + kp = indc % n_svd + if( ( indc % n_svd ) !=0 ): + kp = indc % n_svd + else: + kp = n_svd + indc1 = int( ( indc - kp ) / n_svd ) + k = indc1 % n_svd + 1 + indc2 = int( ( indc1 - (k-1) ) / n_svd ) + lp = indc2 % n_svd + 1 + l = int( ( indc2 - (lp-1) ) / n_svd ) + 1 + # !!! + #indcrep = kp + (k-1)*n_svd + (lp-1)*n_svd**2 + (l-1)*n_svd**3 + #file.write( '{:5} {:5} {:5} {:5} {:5} {:5} \n'.format(indc, indc-indcrep, kp, k, lp, l ) ) + # !!! + irow = kp + (k-1)*n_svd - 1 + icol = lp + (l-1)*n_svd - 1 + Ci_h_matrix_postsvd[irow][icol] = float( line[2] ) + #Ci_h_matrix_postsvd[indc-1] = float( line[2] ) + # !!! + #Ci_h_matrix_postsvd = np.reshape(Ci_h_matrix_postsvd, (n_svd*n_svd, n_svd*n_svd), order='F') + # !!! + #file.close() + return(Ci_h_matrix_postsvd) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def get_Ci_overlap_matrix_postsvd(): + # !!! + Ci_overlap_matrix_postsvd = np.zeros( (n_svd*n_svd , n_svd*n_svd) ) + # !!! + beg_Ci_overlap_matrix_postsvd = results.find('Ci_overlap_matrix_postsvd : [ ') + len( 'Ci_overlap_matrix_postsvd : [ ' ) + end_Ci_overlap_matrix_postsvd = len(results) + Ci_overlap_matrix_postsvd_buf = results[beg_Ci_overlap_matrix_postsvd:end_Ci_overlap_matrix_postsvd] + Ci_overlap_matrix_postsvd_buf = Ci_overlap_matrix_postsvd_buf.split( '\n' ) + # !!! + for iline in range(1, n_svd**4+1): + # !!! + line = Ci_overlap_matrix_postsvd_buf[iline].split() + indc = int( line[0] ) + errS = float( line[4] ) + #if( errS>eps ): + #print( line ) + if( indc != iline ): + print('Error in reading Ci_overlap_matrix_postsvd') + stop + else: + # !!! + kp = indc % n_svd + if( ( indc % n_svd ) !=0 ): + kp = indc % n_svd + else: + kp = n_svd + indc1 = int( ( indc - kp ) / n_svd ) + k = indc1 % n_svd + 1 + indc2 = int( ( indc1 - (k-1) ) / n_svd ) + lp = indc2 % n_svd + 1 + l = int( ( indc2 - (lp-1) ) / n_svd ) + 1 + # !!! + irow = kp + (k-1)*n_svd - 1 + icol = lp + (l-1)*n_svd - 1 + Ci_overlap_matrix_postsvd[irow][icol] = float( line[2] ) + #Ci_overlap_matrix_postsvd[indc-1] = float( line[2] ) + # !!! + # !!! + #Ci_overlap_matrix_postsvd = np.reshape(Ci_overlap_matrix_postsvd, (n_svd*n_svd, n_svd*n_svd), order='F') + # !!! + return(Ci_overlap_matrix_postsvd) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def check_symmetric(a, tol=1e-3): + return np.all(np.abs(a-a.T) < tol) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + + + + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def save_results_to_resultsQMC(): + file = open('resultsQMC.txt','a') + file.write('\n \n \n') + file.write('- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n \n') + file.write("Today's date: {}\n".format(datetime.now())) + file.write("EZFIO file = {}\n".format(EZFIO_file)) + file.write('\n') + file.write( results ) + file.write('\n') + file.write('+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +\n \n') + file.close() +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def get_Esvd(): + # !!! + # read CI_SVD matrices + Ci_h_matrix_svd = get_Ci_h_matrix_svd() + Ci_overlap_matrix_svd = get_Ci_overlap_matrix_svd() + #print( 'Ci_h_matrix_svd is symmetric ? {}' .format(check_symmetric(Ci_h_matrix_svd)) ) + #print( 'Ci_overlap_matrix_svd is symmetric ? {}' .format(check_symmetric(Ci_overlap_matrix_svd)) ) + # !!! + # symmetrise and diagonalise + aa = Ci_h_matrix_svd + aa = 0.5*( aa + aa.T ) + bb = Ci_overlap_matrix_svd + eigvals_svd, vr = eig(aa, bb, left=False, right=True, overwrite_a=True, overwrite_b=True, + check_finite=True, homogeneous_eigvals=False) + #print( eigvals_svd + E_toadd ) + recouvre_svd = np.abs(psi_svd_coeff @ vr) + ind_gssvd = np.argmax(recouvre_svd) + # !!! + E_svd = eigvals_svd[ind_gssvd] + E_toadd + return( E_svd, vr[:,ind_gssvd] ) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def get_Epostsvd(): + # !!! + # read CI_postSVD matrices + Ci_h_matrix_postsvd = get_Ci_h_matrix_postsvd() + Ci_overlap_matrix_postsvd = get_Ci_overlap_matrix_postsvd() + #print( 'Ci_h_matrix_postsvd is symmetric ? {}' .format(check_symmetric(Ci_h_matrix_postsvd)) ) + #print( 'Ci_overlap_matrix_postsvd is symmetric ? {}' .format(check_symmetric(Ci_overlap_matrix_postsvd)) ) + # !!! + # symmetrise and diagonalise + aa = Ci_h_matrix_postsvd + aa = 0.5*( aa + aa.T ) + bb = Ci_overlap_matrix_postsvd + eigvals_postsvd, vr = eig(aa, bb, left=False, right=True, overwrite_a=True, overwrite_b=True, + check_finite=True, homogeneous_eigvals=False) + #print( eigvals_postsvd + E_toadd ) + d_postsvd = np.diagflat(psi_svd_coeff) + d_postsvd = d_postsvd.reshape( (1,n_svd*n_svd) ) + recouvre_postsvd = np.abs(d_postsvd @ vr) + ind_gspostsvd = np.argmax(recouvre_postsvd) + #print(recouvre_postsvd, ind_gspostsvd) + # !!! + E_postsvd = eigvals_postsvd[ind_gspostsvd] + E_toadd + # !!! + return( E_postsvd, vr[:,ind_gspostsvd] ) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + + + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def SVD_postsvd(sigma_postsvd): + # !!! + print( 'performing new SVD for the post SVD eigenvector:' ) + # !!! + #sigma_postsvd = sigma_postsvd.reshape( (n_svd,n_svd) ) + sigma_postsvd = sigma_postsvd.reshape( n_svd, n_svd, order='F' ) + #print( 'sigma_postsvd is symmetric ? {}' .format(check_symmetric(sigma_postsvd)) ) + # !!! + # construct the new matrix Y + Y = U_svd @ sigma_postsvd @ V_svd.T + normY = np.linalg.norm(Y, ord='fro') + # !!! + # parameters of RSVD + rank = n_svd + npow = 10 + nb_oversamp = 10 + # !!! + # call RSV + U_postSVD, sigma_postsvd_diag, VT_postsvd = powit_RSVD(Y, rank, npow, nb_oversamp) + # !!! + # check precision + Y_SVD = np.dot( U_postSVD , np.dot( np.diag(sigma_postsvd_diag) , VT_postsvd ) ) + energy = np.sum( np.square(sigma_postsvd_diag) ) / normY**2 + err_SVD = 100. * np.linalg.norm( Y - Y_SVD, ord="fro") / normY + print('energy = {}, error = {}\n'.format(energy, err_SVD)) + # !!! + return(U_postSVD, sigma_postsvd_diag, VT_postsvd) + # !!! +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + + + + + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def get_recouv_svd(): + recouv_svd = np.abs( sigma0 @ sigma_svd ) + return( recouv_svd ) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def get_recouv_postsvd(): + d_postsvd = np.diagflat( sigma0 ) + d_postsvd = d_postsvd.reshape( (1, n_svd*n_svd) ) + recouv_postsvd = np.abs( d_postsvd @ sigma_postsvd ) + return( recouv_postsvd ) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def get_Hsvd_QP(Hsvd_qp_txt): + Hsvd_qp = np.zeros( (n_svd,n_svd) ) + Hsvd_qp_file = open(Hsvd_qp_txt, 'r') + for line in Hsvd_qp_file: + line = line.split() + i = int(line[0]) - 1 + j = int(line[1]) - 1 + Hsvd_qp[i,j] = float(line[2]) + return(Hsvd_qp) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + + +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! +def get_Esvd_QP(Hsvd_qp): + # !!! + # symmetrise and diagonalise + aa = Hsvd_qp + aa = 0.5*( aa + aa.T ) + bb = np.identity(n_svd) + eigvals_svd, vr = eig(aa, bb, left=False, right=True, overwrite_a=True, overwrite_b=True, + check_finite=True, homogeneous_eigvals=False) + recouvre_svd = np.abs(psi_svd_coeff @ vr) + ind_gssvd = np.argmax(recouvre_svd) + E_svd = eigvals_svd[ind_gssvd] + E_toadd + return( E_svd, vr[:,ind_gssvd] ) +# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! + + + +if __name__ == '__main__': + t0 = time.time() + # !!! + # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ # + EZFIO_file = "/home/ammar/qp2/src/svdwf/h2o_QPsvd.ezfio" + E_toadd = 9.194966082434476 #6.983610961797779 + # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ # + # !!! + ezfio.set_file(EZFIO_file) + n_svd = ezfio.get_spindeterminants_n_svd_coefs() + psi_svd_coeff = np.array(ezfio.get_spindeterminants_psi_svd_coefs()) + U_svd = np.array(ezfio.get_spindeterminants_psi_svd_alpha()) + V_svd = np.array(ezfio.get_spindeterminants_psi_svd_beta()) + # !!! + U_svd = U_svd[0,:,:].T + V_svd = V_svd[0,:,:].T + # !!! + print("Today's date:", datetime.now() ) + print("EZFIO file = {}".format(EZFIO_file)) + print("nuclear energy = {}".format(E_toadd) ) + print("n_svd = {} \n".format(n_svd) ) + # !!! + #set_vmc_params() + #run_qmc() + #print("start QMC:") + #stop_qmc() + # !!! + print( 'getting QMCCHEM results from {}'.format(EZFIO_file) ) + results = subprocess.check_output(['qmcchem', 'result', EZFIO_file], encoding='UTF-8') + # !!! + E_loc, ErrEloc = get_energy() + print('Eloc = {} +/- {}\n'.format(E_loc, ErrEloc)) + # !!! + save_resultsQMC = input( 'save QMC results from {}? (y/n) '.format(EZFIO_file) ) + if( save_resultsQMC == 'y' ): + print('saving in resultsQMC.txt') + save_results_to_resultsQMC() + print('\n') + # !!! + sigma0 = psi_svd_coeff + # !!! + read_QPsvd = input( 'read QP Hsvd matrix ? (y/n) ') + if( read_QPsvd == 'y' ): + Hsvd_qp_txt = input('name of file with QM H_svd matrix:') + Hsvd_qp = get_Hsvd_QP(Hsvd_qp_txt) + E_svd_QP, _ = get_Esvd_QP(Hsvd_qp) + print('QP SVD enegry = {} \n'.format(E_svd_QP) ) + # !!! + E_svd, sigma_svd = get_Esvd() + recouv_svd = get_recouv_svd() + print('QMC=CHEM SVD enegry = {} '.format(E_svd) ) + print('QMC=CHEM recouvrement SVD ={} \n'.format(recouv_svd) ) + # !!! + E_postsvd, sigma_postsvd = get_Epostsvd() + recouv_postsvd = get_recouv_postsvd() + print('QMC=CHEM post SVD energy = {} '.format(E_postsvd) ) + print('QMC=CHEM recouvrement post SVD ={} \n'.format(recouv_postsvd) ) + # !!! + save_to_EZFIO = input( "modify EZFIO (with svd or postsvd)? " ) + # !!! + if( save_to_EZFIO == 'svd' ): + sigma_SVD_toEZFIO = np.zeros( ( n_svd, 1) ) + sigma_SVD_toEZFIO[:,0] = sigma_svd + ezfio.set_spindeterminants_psi_svd_coefs( sigma_SVD_toEZFIO ) + # !!! + elif( save_to_EZFIO == 'postsvd' ): + # SVD first + U_postSVD, sigma_postsvd_diag, V_postSVD = SVD_postsvd(sigma_postsvd) + V_postSVD = V_postSVD.T + # save next in ezfio file + sigma_postSVD_toEZFIO = np.zeros( ( n_svd, 1) ) + U_postSVD_toEZFIO = np.zeros( ( U_postSVD.shape[0], U_postSVD.shape[1], 1) ) + V_postSVD_toEZFIO = np.zeros( ( V_postSVD.shape[0], V_postSVD.shape[1], 1) ) + sigma_postSVD_toEZFIO[:,0] = sigma_postsvd_diag + U_postSVD_toEZFIO[:,:,0] = U_postSVD + V_postSVD_toEZFIO[:,:,0] = V_postSVD + # + ezfio.set_spindeterminants_psi_svd_alpha( U_postSVD_toEZFIO ) + ezfio.set_spindeterminants_psi_svd_coefs( sigma_postSVD_toEZFIO ) + ezfio.set_spindeterminants_psi_svd_beta( V_postSVD_toEZFIO ) + # !!! + else: + print("end after {:.3f} minutes".format((time.time()-t0)/60.) ) + exit() + # !!! + print("end after {:.3f} minutes".format((time.time()-t0)/60.) ) + # !!! +# !!! + + diff --git a/src/QMC_SVD/v1/save_svd.py b/src/QMC_SVD/v1/save_svd.py new file mode 100644 index 0000000..ac7fe7c --- /dev/null +++ b/src/QMC_SVD/v1/save_svd.py @@ -0,0 +1,75 @@ +#!/usr/bin/env python3 +# !!! +import sys, os +QMCCHEM_PATH=os.environ["QMCCHEM_PATH"] +sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/") +# !!! +from ezfio import ezfio +from datetime import datetime +import time + + +# ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ # +file_to_save = 'postsvd_1.txt' +# ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ # + + +if __name__ == '__main__': + # !!! + if input("are you sure you want before saving in {}? (y/n)".format(file_to_save)) != "y": + exit() + # !!! + t0 = time.time() + # !!! + filename = "/home/ammar/qp2/src/svdwf/h2o_pseudo_1_postsvd" + ezfio.set_file(filename) + # !!! + n_svd = ezfio.get_spindeterminants_n_svd_coefs() + d_svd = ezfio.get_spindeterminants_psi_svd_coefs() + u_svd = ezfio.get_spindeterminants_psi_svd_alpha() + v_svd = ezfio.get_spindeterminants_psi_svd_beta() + # !!! + print("Today's date:", datetime.now() ) + print("EZFIO filename: {}".format(filename)) + # !!! + file = open(file_to_save, 'a') + # + file.write('\n \n \n') + file.write('- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n \n') + file.write("Today's date: {}\n".format(datetime.now()) ) + file.write("EZFIO filename = {}\n".format(filename)) + file.write('- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n \n') + # + file.write('- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n \n') + file.write( 'n_svd :') + file.write( str(n_svd) ) + file.write('\n \n \n') + file.write('- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n \n') + # + file.write('- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n \n') + file.write( 'd_svd :') + file.write( str(d_svd) ) + file.write('\n \n \n') + file.write('- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n \n') + # + file.write('- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n \n') + file.write( 'u_svd :') + file.write( str(u_svd) ) + file.write('\n \n \n') + file.write('- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n \n') + # + file.write('- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n \n') + file.write( 'v_svd :') + file.write( str(v_svd) ) + file.write('- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - -\n \n') + # + file.write('\n') + file.write('+ + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + + +\n \n') + # + file.close() + # !!! + print("SVD save in {} after {:.3f} minutes".format( file_to_save, (time.time()-t0)/60.) ) + # !!! +# !!! + + diff --git a/src/det.irp.f b/src/det.irp.f index a7c0fca..0843587 100644 --- a/src/det.irp.f +++ b/src/det.irp.f @@ -1188,6 +1188,7 @@ END_PROVIDER ddet = 0.d0 + ! n_to_do < 2*elec_alpha_num if (n_to_do < shiftl(elec_alpha_num,1)) then do while ( n_to_do > 0 ) @@ -1251,6 +1252,7 @@ END_PROVIDER ASSERT (ddet /= 0.d0) det_alpha_value_curr = ddet + END_PROVIDER BEGIN_PROVIDER [ double precision, det_beta_value_curr ] @@ -1509,8 +1511,8 @@ END_PROVIDER DaC = 0.d0 CDb = 0.d0 - if (det_num < shiftr(det_alpha_num*det_beta_num,2)) then - + !if( det_num .ne. 1 ) then + if( det_num < shiftr(det_alpha_num*det_beta_num,2)) then det_num4 = iand(det_num,not(3)) !DIR$ VECTOR ALIGNED do k=1,det_num4,4 @@ -1528,7 +1530,6 @@ END_PROVIDER CDb(i2) = CDb(i2) + det_coef_matrix_values(k+1)*f CDb(i3) = CDb(i3) + det_coef_matrix_values(k+2)*f CDb(i4) = CDb(i4) + det_coef_matrix_values(k+3)*f - if ( ((i2-i1) == 1).and.((i3-i1) == 2).and.((i4-i1) == 3) ) then DaC(j1) = DaC(j1) + det_coef_matrix_values(k)*det_alpha_value(i1) & + det_coef_matrix_values(k+1)*det_alpha_value(i1+1) & @@ -1551,51 +1552,73 @@ END_PROVIDER CDb(i4) = CDb(i4) + det_coef_matrix_values(k+3)*det_beta_value (j4) endif enddo - do k=det_num4+1,det_num i = det_coef_matrix_rows(k) j = det_coef_matrix_columns(k) DaC(j) = DaC(j) + det_coef_matrix_values(k)*det_alpha_value(i) CDb(i) = CDb(i) + det_coef_matrix_values(k)*det_beta_value (j) enddo - else - + ! DaC(det_beta_num) = Trans( det_coef_matrix_dense(det_alpha_num,det_beta_num) ) + ! @ det_alpha_value(det_alpha_num) call dgemv('T',det_alpha_num,det_beta_num,1.d0,det_coef_matrix_dense, & size(det_coef_matrix_dense,1), det_alpha_value, 1, 0.d0, DaC, 1) + ! CDb(det_alpha_num) = det_coef_matrix_dense(det_alpha_num,det_beta_num) + ! @ det_beta_value(det_beta_num) call dgemv('N',det_alpha_num,det_beta_num,1.d0,det_coef_matrix_dense, & size(det_coef_matrix_dense,1), det_beta_value, 1, 0.d0, CDb, 1) - endif + !endif + ! Value ! ----- - psidet_value = 0.d0 - do j=1,det_beta_num - psidet_value = psidet_value + det_beta_value(j) * DaC(j) - enddo + if(det_num .eq. 1) then + psidet_value = det_alpha_value_curr * det_beta_value_curr + else + do j=1,det_beta_num + psidet_value = psidet_value + det_beta_value(j) * DaC(j) + enddo + endif - if (psidet_value == 0.d0) then call abrt(irp_here,'Determinantal component of the wave function is zero.') endif psidet_inv = 1.d0/psidet_value + ! Gradients ! --------- - - call dgemv('N',elec_alpha_num*4,det_alpha_num,1.d0, & - det_alpha_grad_lapl, & - size(det_alpha_grad_lapl,1)*size(det_alpha_grad_lapl,2), & - CDb, 1, 0.d0, psidet_grad_lapl, 1) - if (elec_beta_num /= 0) then - call dgemv('N',elec_beta_num*4,det_beta_num,1.d0, & - det_beta_grad_lapl(1,elec_alpha_num+1,1), & - size(det_beta_grad_lapl,1)*size(det_beta_grad_lapl,2), & - DaC, 1, 0.d0, psidet_grad_lapl(1,elec_alpha_num+1), 1) + if(det_num .eq. 1) then + do i = 1, elec_alpha_num + psidet_grad_lapl(1,i) = det_alpha_grad_lapl_curr(1,i) * det_beta_value_curr + psidet_grad_lapl(2,i) = det_alpha_grad_lapl_curr(2,i) * det_beta_value_curr + psidet_grad_lapl(3,i) = det_alpha_grad_lapl_curr(3,i) * det_beta_value_curr + psidet_grad_lapl(4,i) = det_alpha_grad_lapl_curr(4,i) * det_beta_value_curr + enddo + do i = elec_alpha_num+1, elec_num + psidet_grad_lapl(1,i) = det_beta_grad_lapl_curr(1,i) * det_alpha_value_curr + psidet_grad_lapl(2,i) = det_beta_grad_lapl_curr(2,i) * det_alpha_value_curr + psidet_grad_lapl(3,i) = det_beta_grad_lapl_curr(3,i) * det_alpha_value_curr + psidet_grad_lapl(4,i) = det_beta_grad_lapl_curr(4,i) * det_alpha_value_curr + enddo + else + ! psidet_grad_lapl(4,elec_alpha_num) = + ! det_alpha_grad_lapl(4,elec_alpha_num,det_alpha_num) @ CDb(det_alpha_num) + call dgemv('N',elec_alpha_num*4,det_alpha_num,1.d0, & + det_alpha_grad_lapl, & + size(det_alpha_grad_lapl,1)*size(det_alpha_grad_lapl,2), & + CDb, 1, 0.d0, psidet_grad_lapl, 1) + if (elec_beta_num /= 0) then + call dgemv('N',elec_beta_num*4,det_beta_num,1.d0, & + det_beta_grad_lapl(1,elec_alpha_num+1,1), & + size(det_beta_grad_lapl,1)*size(det_beta_grad_lapl,2), & + DaC, 1, 0.d0, psidet_grad_lapl(1,elec_alpha_num+1), 1) + endif endif - + + if (do_pseudo) then call dgemv('N',elec_alpha_num,det_alpha_num,psidet_inv, & det_alpha_pseudo, size(det_alpha_pseudo,1), & @@ -1609,6 +1632,372 @@ END_PROVIDER END_PROVIDER + + + + + + + + + + + + +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! +! ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ + + BEGIN_PROVIDER [ logical, utilise_SVD ] +&BEGIN_PROVIDER [ integer, n_svd_coefs ] + implicit none + BEGIN_DOC + ! SVD rank + END_DOC + n_svd_coefs = -1 + call get_spindeterminants_n_svd_coefs(n_svd_coefs) + utilise_SVD = n_svd_coefs > 0 + if (.not.utilise_SVD) then + n_svd_coefs = 1 + endif +END_PROVIDER + + BEGIN_PROVIDER [ integer, n_svd_coefs2 ] +&BEGIN_PROVIDER [ integer, n_svd_coefs3 ] + implicit none + BEGIN_DOC + ! square and cube of n_svd_coefs + END_DOC + n_svd_coefs2 = n_svd_coefs * n_svd_coefs + n_svd_coefs3 = n_svd_coefs * n_svd_coefs * n_svd_coefs +END_PROVIDER + + + + BEGIN_PROVIDER [ double precision, psi_svd_alpha, (det_alpha_num, n_svd_coefs, n_states) ] +&BEGIN_PROVIDER [ double precision, psi_svd_coefs, (n_svd_coefs, n_states) ] +&BEGIN_PROVIDER [ double precision, psi_svd_beta, (det_beta_num, n_svd_coefs, n_states) ] + implicit none + BEGIN_DOC + ! SVD U + ! SVD sigma + ! SVD Vt + END_DOC + call get_spindeterminants_psi_svd_alpha(psi_svd_alpha) + call get_spindeterminants_psi_svd_coefs(psi_svd_coefs) + call get_spindeterminants_psi_svd_beta(psi_svd_beta) +END_PROVIDER + + + +!!!!!!!!!!!!!!!! +! ! ! ! ! ! ! ! +!!!!!!!!!!!!!!!! + + + + + BEGIN_PROVIDER [ double precision, det_alpha_value_SVD, (n_svd_coefs) ] +&BEGIN_PROVIDER [ double precision, det_beta_value_SVD , (n_svd_coefs) ] + + implicit none + BEGIN_DOC + ! !!! + ! D_alpha_SVD_{k} = sum_i U_{i,k} D_alpha_{i} + ! D_beta_SVD_{k } = sum_j V_{j,k} D_beta_{j } + ! !!! + END_DOC + + integer, save :: ifirst = 0 + if (ifirst == 0) then + ifirst = 1 + det_alpha_value_SVD = 0.d0 + det_beta_value_SVD = 0.d0 + endif + + ! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~ + ! !!! + ! det_alpha_value_SVD = psi_svd_alpha.T @ det_alpha_value + call dgemv('T', det_alpha_num, n_svd_coefs & + , 1.d0, psi_svd_alpha(:,:,1), size(psi_svd_alpha,1), det_alpha_value, 1 & + , 0.d0, det_alpha_value_SVD, 1) + ! !!! + ! det_beta_value_SVD = psi_svd_beta.T @ det_beta_value + call dgemv('T', det_beta_num, n_svd_coefs & + , 1.d0, psi_svd_beta(:,:,1), size(psi_svd_beta,1), det_beta_value, 1 & + , 0.d0, det_beta_value_SVD, 1) + ! !!! + ! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~ + + + !do l = 1, n_svd_coefs + ! tmp = 0.d0 + ! do ii = 1, det_alpha_num + ! tmp = tmp + psi_svd_alpha(ii,l,1) * det_alpha_value(ii) + ! enddo + ! det_alpha_value_SVD(l) = tmp + ! tmp = 0.d0 + ! do jj = 1, det_beta_num + ! tmp = tmp + psi_svd_beta(jj,l,1) * det_beta_value(jj) + ! enddo + ! det_beta_value_SVD(l) = tmp + !enddo + + +END_PROVIDER + + + + + BEGIN_PROVIDER [ double precision, psidet_value_SVD ] +&BEGIN_PROVIDER [ double precision, psidet_inv_SVD ] +&BEGIN_PROVIDER [ double precision, det_alpha_pseudo_SVD, (elec_alpha_num, n_svd_coefs) ] +&BEGIN_PROVIDER [ double precision, det_beta_pseudo_SVD, (elec_alpha_num+1:elec_num, n_svd_coefs) ] + + implicit none + BEGIN_DOC + ! !!! + END_DOC + + integer :: l + integer, save :: ifirst = 0 + if (ifirst == 0) then + ifirst = 1 + det_alpha_pseudo_SVD = 0.d0 + det_beta_pseudo_SVD = 0.d0 + endif + + ! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~ + ! !!! + psidet_value_SVD = 0.d0 + do l = 1, n_svd_coefs + psidet_value_SVD = psidet_value_SVD + det_beta_value_SVD(l) & + * psi_svd_coefs(l,1) * det_alpha_value_SVD(l) + enddo + if (psidet_value_SVD == 0.d0) then + call abrt(irp_here,'Determinantal component of the SVD wave function is zero.') + endif + psidet_inv_SVD = 1.d0 / psidet_value_SVD + ! !!! + ! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~ + + + ! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~ + ! !!! + if (do_pseudo) then + ! det_alpha_pseudo_SVD = det_alpha_pseudo @ psi_svd_alpha + call dgemm('N', 'N', elec_alpha_num, n_svd_coefs , det_alpha_num, 1.d0 & + , det_alpha_pseudo, size(det_alpha_pseudo,1), psi_svd_alpha(:,:,1), size(psi_svd_alpha,1) & + , 0.d0, det_alpha_pseudo_SVD, size(det_alpha_pseudo_SVD,1) ) + ! !!! + if (elec_beta_num /= 0) then + ! det_beta_pseudo_SVD = det_beta_pseudo @ psi_svd_beta + call dgemm('N', 'N', elec_beta_num, n_svd_coefs , det_beta_num, 1.d0 & + , det_beta_pseudo(elec_alpha_num+1,1), size(det_beta_pseudo,1), psi_svd_beta(:,:,1), size(psi_svd_beta,1) & + , 0.d0, det_beta_pseudo_SVD(elec_alpha_num+1,1), size(det_beta_pseudo_SVD,1) ) + endif + endif + ! !!! + ! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~ + + + + !do l = 1, n_svd_coefs + ! do ee = 1, elec_alpha_num + ! tmp = 0.d0 + ! do ii = 1, det_alpha_num + ! tmp = tmp + psi_svd_alpha(ii,l,1) * det_alpha_pseudo(ee,ii) + ! enddo + ! det_alpha_pseudo_SVD(ee,l) = tmp + ! enddo + ! do ee = elec_alpha_num+1, elec_num + ! tmp = 0.d0 + ! do jj = 1, det_beta_num + ! tmp = tmp + psi_svd_beta(jj,l,1) * det_beta_pseudo(ee,jj) + ! enddo + ! det_beta_pseudo_SVD(ee,l) = tmp + ! enddo + !enddo + + +END_PROVIDER + + + +!!!!!!!!!!!!!!!! +! ! ! ! ! ! ! ! +!!!!!!!!!!!!!!!! + + + + BEGIN_PROVIDER [ double precision, det_alpha_grad_lapl_SVD, (4, elec_alpha_num , n_svd_coefs) ] +&BEGIN_PROVIDER [ double precision, det_beta_grad_lapl_SVD , (4, elec_alpha_num+1:elec_num, n_svd_coefs) ] + + implicit none + BEGIN_DOC + ! !!! + ! det_alpha_grad_lapl_SVD_{k} = sum_i U_{i,k} det_alpha_grad_lapl_{i} + ! det_beta_grad_lapl_SVD_{k } = sum_j V_{j,k} det_beta_grad_lapl_{j } + ! !!! + END_DOC + + integer :: mm + integer, save :: ifirst = 0 + if (ifirst == 0) then + ifirst = 1 + det_alpha_grad_lapl_SVD = 0.d0 + det_beta_grad_lapl_SVD = 0.d0 + endif + + + ! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~ + ! !!! + do mm = 1, 4 + ! !!! + call dgemm('N', 'N', elec_alpha_num, n_svd_coefs, det_alpha_num, 1.d0 & + , det_alpha_grad_lapl(mm,:,:), size(det_alpha_grad_lapl,2) & + , psi_svd_alpha(:,:,1), size(psi_svd_alpha,1) & + , 0.d0, det_alpha_grad_lapl_SVD(mm,:,:), size(det_alpha_grad_lapl_SVD,2) ) + ! !!! + if (elec_beta_num /= 0) then + call dgemm('N', 'N', elec_beta_num, n_svd_coefs, det_beta_num, 1.d0 & + , det_beta_grad_lapl(mm,:,:), size(det_beta_grad_lapl,2) & + , psi_svd_beta(:,:,1), size(psi_svd_beta,1) & + , 0.d0, det_beta_grad_lapl_SVD(mm,:,:), size(det_beta_grad_lapl_SVD,2) ) + endif + ! !!! + enddo + ! !!! + ! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~ + + !do l = 1, n_svd_coefs + ! do mm = 1, 4 + ! do ee = 1, elec_alpha_num + ! tmp = 0.d0 + ! do ii = 1, det_alpha_num + ! tmp = tmp + psi_svd_alpha(ii,l,1) * det_alpha_grad_lapl(mm,ee,ii) + ! enddo + ! det_alpha_grad_lapl_SVD(mm,ee,l) = tmp + ! enddo + ! do ee = elec_alpha_num+1, elec_num + ! tmp = 0.d0 + ! do jj = 1, det_beta_num + ! tmp = tmp + psi_svd_beta(jj,l,1) * det_beta_grad_lapl(mm,ee,jj) + ! enddo + ! det_beta_grad_lapl_SVD(mm,ee,l) = tmp + ! enddo + ! enddo + !enddo + +END_PROVIDER + + + + + BEGIN_PROVIDER [ double precision, psidet_grad_lapl_SVD, (4,elec_num) ] +&BEGIN_PROVIDER [ double precision, pseudo_non_local_SVD, (elec_num) ] + + implicit none + BEGIN_DOC + ! !!! + ! Sigma is diagonal matrix: Sigma = psi_svd_coefs + ! !!! + ! Gradient of the determinantal part of the wave function after SVD + ! Laplacian of determinantal part of the wave function after SVD + ! Non-local component of the pseudopotentials after SVD + ! !!! + ! for each electron: + ! for mm = 1, 2, 3 : grad_x Psi, grad_y Psi, grad_z Psi + ! for mm = 4: first term (only) of Laplacian Psi + ! !!! + END_DOC + + integer :: l, mm, ee + integer, save :: ifirst=0 + double precision :: tmp + if (ifirst == 0) then + ifirst = 1 + psidet_grad_lapl_SVD = 0.d0 + pseudo_non_local_SVD = 0.d0 + endif + + + ! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~ + ! !!! + do mm = 1, 4 + ! !!! + do ee = 1, elec_alpha_num + tmp = 0.d0 + do l = 1, n_svd_coefs + tmp = tmp + det_alpha_grad_lapl_SVD(mm,ee,l) * psi_svd_coefs(l,1) & + * det_beta_value_SVD(l) + enddo + psidet_grad_lapl_SVD(mm,ee) = tmp + enddo + ! !!! + if (elec_beta_num /= 0) then + do ee = elec_alpha_num+1, elec_num + tmp = 0.d0 + do l = 1, n_svd_coefs + tmp = tmp + det_alpha_value_SVD(l) * psi_svd_coefs(l,1) & + * det_beta_grad_lapl_SVD(mm,ee,l) + enddo + psidet_grad_lapl_SVD(mm,ee) = tmp + enddo + endif + ! !!! + enddo + ! !!! + ! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~ + + + ! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~ + ! !!! + if (do_pseudo) then + ! !!! + do ee = 1, elec_alpha_num + tmp = 0.d0 + do l = 1, n_svd_coefs + tmp = tmp + det_alpha_pseudo_SVD(ee,l) * psi_svd_coefs(l,1) * det_beta_value_SVD(l) + enddo + pseudo_non_local_SVD(ee) = tmp * psidet_inv_SVD + enddo + ! !!! + if (elec_beta_num /= 0) then + do ee = elec_alpha_num+1, elec_num + tmp = 0.d0 + do l = 1, n_svd_coefs + tmp = tmp + det_alpha_value_SVD(l) * psi_svd_coefs(l,1) * det_beta_pseudo_SVD(ee,l) + enddo + pseudo_non_local_SVD(ee) = tmp * psidet_inv_SVD + enddo + endif + ! !!! + endif + ! !!! + ! -~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~-~ + +END_PROVIDER + + + + +! ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ ~~ ~ +!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! + + + + + + + + + + + + + + + BEGIN_PROVIDER [ double precision, det_alpha_pseudo_curr, (elec_alpha_num) ] implicit none BEGIN_DOC @@ -1688,7 +2077,8 @@ BEGIN_PROVIDER [ double precision, det_alpha_grad_lapl_curr, (4,elec_alpha_num) ! imo = mo_list_alpha_curr(j) ! do i=1,elec_alpha_num ! do k=1,4 -! det_alpha_grad_lapl_curr(k,i) = det_alpha_grad_lapl_curr(k,i) + mo_grad_lapl_alpha(k,i,imo)*slater_matrix_alpha_inv_det(i,j) +! det_alpha_grad_lapl_curr(k,i) = det_alpha_grad_lapl_curr(k,i) + & +! mo_grad_lapl_alpha(k,i,imo)*slater_matrix_alpha_inv_det(i,j) ! enddo ! enddo ! enddo @@ -1869,3 +2259,9 @@ END_PROVIDER enddo END_PROVIDER + + + + + + diff --git a/src/ezfio_interface.irp.f b/src/ezfio_interface.irp.f index 62c16af..a79c481 100644 --- a/src/ezfio_interface.irp.f +++ b/src/ezfio_interface.irp.f @@ -48,7 +48,10 @@ data = [ \ ("simulation_e_trial" , "double precision" , "" ), ("simulation_do_run" , "logical " , "" ), ("pseudo_do_pseudo" , "logical " , "" ), - +("spindeterminants_n_svd_coefs", "integer", ""), +("spindeterminants_psi_svd_alpha", "double precision", "(det_alpha_num,n_svd_coefs,n_states)"), +("spindeterminants_psi_svd_beta", "double precision", "(det_beta_num,n_svd_coefs,n_states)"), +("spindeterminants_psi_svd_coefs", "double precision", "(n_svd_coefs,n_states)") ] data_no_set = [\ diff --git a/src/opt_Jast/opt_jast.py b/src/opt_Jast/opt_jast.py new file mode 100644 index 0000000..a1b6c24 --- /dev/null +++ b/src/opt_Jast/opt_jast.py @@ -0,0 +1,253 @@ +#!/usr/bin/env python3 + +import sys, os +QMCCHEM_PATH=os.environ["QMCCHEM_PATH"] +sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/") +from ezfio import ezfio +from datetime import datetime +import time +import numpy as np +import subprocess +import atexit +import scipy as sp +import scipy.optimize +from math import sqrt + +#------------------------------------------------------------------------------ +def make_atom_map(): + labels = {} + dimension = 0 + # i: label of nuclei + # k: counter of nuclei + for i,k in enumerate(ezfio.nuclei_nucl_label): + if k in labels: + labels[k].append(i) + else: + labels[k] = [dimension, i] + dimension += 1 + atom_map = [[] for i in range(dimension)] + for atom in labels.keys(): + l = labels[atom] + atom_map[l[0]] = l[1:] + return atom_map +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def get_params_pen(): + d = ezfio.jastrow_jast_pen + return np.array([d[m[0]] for m in atom_map]) +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def set_params_pen(x): + #x = np.abs(x) + y = list(ezfio.jastrow_jast_pen) + for i,m in enumerate(atom_map): + for j in m: + y[j] = x[i] + ezfio.set_jastrow_jast_pen(y) +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def get_params_b(): + b = ezfio.get_jastrow_jast_b_up_up() + return b +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def set_params_b(b): + ezfio.set_jastrow_jast_b_up_up(b) + ezfio.set_jastrow_jast_b_up_dn(b) +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def get_energy(): + buffer = subprocess.check_output( + ['qmcchem', 'result', '-e', 'e_loc', EZFIO_file], encoding='UTF-8') + if buffer.strip() != "": + buffer = buffer.splitlines()[-1] + _, energy, error = [float(x) for x in buffer.split()] + return energy, error + else: + return None, None +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def get_variance(): + buffer = subprocess.check_output( + ['qmcchem', 'result', '-e', 'e_loc_qmcvar', EZFIO_file], encoding='UTF-8') + if buffer.strip() != "": + buffer = buffer.splitlines()[-1] + _, variance, error = [float(x) for x in buffer.split()] + return variance, error + else: + return None, None +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def set_vmc_params(block_time,total_time): + #subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'Simple', + # '-m', 'VMC', + # '-l', str(block_time), + # '--time-step=0.3', + # '--stop-time=36000', + # '--norm=1.e-5', + # '-w', '10', + # EZFIO_file]) + subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'Simple', + '-t', str(total_time), + '-l', str(block_time), EZFIO_file]) +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def run_qmc(): + return subprocess.check_output(['qmcchem', 'run', EZFIO_file]) +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def stop_qmc(): + subprocess.check_output(['qmcchem', 'stop', EZFIO_file]) +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def f(x): + # !!! + print('f on:') + print('nuc param Jast = {}'.format(x[:-1])) + print('b param Jast = {}'.format(x[-1])) + # !!! + global i_fev + i_fev = i_fev + 1 + # !!! + global memo_energy + # !!! + print ("x = %s"%str(x)) + h = str(x) + if h in memo_energy: + return memo_energy[h] + # !!! + set_params_pen(x[:-1]) + set_params_b(x[-1]) + set_params_pen(x) + set_vmc_params(block_time_f, total_time_f) + # !!! + pid = os.fork() + if pid == 0: + run_qmc() + os._exit(os.EX_OK) + else: + atexit.register(stop_qmc) + time.sleep(3.*block_time_f/4.) + + local_thresh = thresh + err = thresh+1. + ii = 1 + ii_max = int(total_time_f/block_time_f) - 1 + while( (err > local_thresh) and (ii memo_energy['fmin']+thresh: + local_thresh = 10.*thresh + elif (energy+2.*err) < memo_energy['fmin']-thresh: + local_thresh = 10.*thresh + + ii = ii + 1 + # Check if PID is still running + try: + os.kill(pid,0) + except OSError: + print("---") + break + stop_qmc() + # !!! + os.wait() + memo_energy[h] = energy + err + memo_energy['fmin'] = min(energy, memo_energy['fmin']) + # !!! + return energy +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ + + + + + + + +if __name__ == '__main__': + t0 = time.time() + # !!! + # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ # + EZFIO_file = "/home/ammar/qp2/src/svdwf/h2o_optJast" + # nuclear energy + E_toadd = 9.194966082434476 + # PARAMETERS + thresh = 1.e-2 + # maximum allowed number of function evaluations + N_fev = 4 + # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ # + # !!! + ezfio.set_file(EZFIO_file) + print("Today's date:", datetime.now() ) + print("EZFIO file = {}".format(EZFIO_file)) + # !!! + # map nuclei to a list + # for H2O this will give: atom_map = [[0], [1, 2]] + atom_map = make_atom_map() + n_nucpar = len(atom_map) # nb of nclear parameters + # !!! + # x = get_params_pen() + x = [1.25816521, 0.23766714] + print('initial pen: {}'.format(x)) + b_par = get_params_b() + print('initial b: {}'.format(b_par)) + x.append(b_par) + # !!! + i_fev = 0 + bnds = [(0.001, 9.99) for _ in range(n_nucpar)] + memo_energy = {'fmin': 100000000.} + opt = sp.optimize.minimize(f, x, method="Powell", bounds=bnds + , options= {'disp':True, + 'ftol':thresh, + 'xtol':0.2, + 'maxfev':N_fev} ) + print("x = "+str(opt)) + set_params_pen(opt['x']) + print('number of function evaluations = {}'.format(i_fev)) + # !!! + print('memo_energy: {}'.format(memo_energy)) + # !!! + print("end after {:.3f} minutes".format((time.time()-t0)/60.) ) + # !!! diff --git a/src/opt_Jast/opt_jast_Anthony.py b/src/opt_Jast/opt_jast_Anthony.py new file mode 100644 index 0000000..c079590 --- /dev/null +++ b/src/opt_Jast/opt_jast_Anthony.py @@ -0,0 +1,171 @@ +#!/usr/bin/env python3 + +import scipy as sp +import scipy.optimize +import numpy as np +import sys +import os +import time +import subprocess +from math import sqrt + +QMCCHEM_PATH=os.environ["QMCCHEM_PATH"] + +sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/") + +from ezfio import ezfio + +# PARAMETERS +thresh = 1.e-2 +block_time = 20 + +def main(): + if len(sys.argv) != 2: + print("Usage: %s "%sys.argv[0]) + sys.exti(1) + + filename = sys.argv[1] + ezfio.set_file(filename) + + + def make_atom_map(): + labels = {} + dimension = 0 + for i,k in enumerate(ezfio.nuclei_nucl_label): + if k in labels: + labels[k].append(i) + else: + labels[k] = [dimension, i] + dimension += 1 + atom_map = [[] for i in range(dimension)] + for atom in labels.keys(): + l = labels[atom] + atom_map[l[0]] = l[1:] + return atom_map + atom_map = make_atom_map() + + + def get_params_pen(): + d = ezfio.jastrow_jast_pen + return np.array([d[m[0]] for m in atom_map]) + + + def get_energy(): + buffer = subprocess.check_output(['qmcchem', 'result', '-e', 'e_loc', filename], + encoding='UTF-8') + if buffer.strip() != "": + buffer = buffer.splitlines()[-1] + _, energy, error = [float(x) for x in buffer.split()] + return energy, error + else: + return None, None + + def get_variance(): + buffer = subprocess.check_output(['qmcchem', 'result', '-e', + 'e_loc_qmcvar', filename], + encoding='UTF-8') + if buffer.strip() != "": + buffer = buffer.splitlines()[-1] + _, variance, error = [float(x) for x in buffer.split()] + return variance, error + else: + return None, None + + + def set_params_pen(x): + x = np.abs(x) + y=list(ezfio.jastrow_jast_pen) + for i,m in enumerate(atom_map): + for j in m: + y[j] = x[i] + ezfio.set_jastrow_jast_pen(y) + + + def run_qmc(): + return subprocess.check_output(['qmcchem', 'run', filename]) + + + def stop_qmc(): + subprocess.check_output(['qmcchem', 'stop', filename]) + + + def set_vmc_params(): +# subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'Simple', +# '-m', 'VMC', +# '-l', str(block_time), +# '--time-step=0.3', +# '--stop-time=36000', +# '--norm=1.e-5', +# '-w', '10', +# filename]) + subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'Simple', + '-l', str(block_time), + filename]) + + memo_energy = {'fmin': 100000000.} + def f(x): + print ("x = %s"%str(x)) + h = str(x) + if h in memo_energy: + return memo_energy[h] + set_params_pen(x) + set_vmc_params() + pid = os.fork() + if pid == 0: + run_qmc() + os._exit(os.EX_OK) + else: + import atexit + atexit.register(stop_qmc) + + err = thresh+1. + time.sleep(3.*block_time/4.) + local_thresh = thresh + while err > local_thresh: + time.sleep(block_time) + e, e_err = get_energy() + variance, v_err = get_variance() + if e is None or variance is None: + continue + energy = e + variance + err = sqrt(e_err*e_err+v_err*v_err) + print(" %f %f %f %f %f %f"%(e, e_err, variance, v_err, energy, err)) + if (energy-2.*err) > memo_energy['fmin']+thresh: + local_thresh = 10.*thresh + elif (energy+2.*err) < memo_energy['fmin']-thresh: + local_thresh = 10.*thresh + + # Check if PID is still running + try: + os.kill(pid,0) + except OSError: + print("---") + break + stop_qmc() + os.wait() + memo_energy[h] = energy + err + memo_energy['fmin'] = min(energy, memo_energy['fmin']) + return energy + + + def run(): + x = get_params_pen() + if sum(x) == 0.: + jast_a_up_dn = ezfio.jastrow_jast_a_up_dn + x += jast_a_up_dn + opt = sp.optimize.minimize(f,x,method="Powell", + options= {'disp':True, 'ftol':thresh,'xtol':0.02}) + print("x = "+str(opt)) + set_params_pen(opt['x']) + + run() + + + +if __name__ == '__main__': + main() + + + + + diff --git a/src/opt_Jast/opt_jast_freegrad.py b/src/opt_Jast/opt_jast_freegrad.py new file mode 100644 index 0000000..0f8b6bf --- /dev/null +++ b/src/opt_Jast/opt_jast_freegrad.py @@ -0,0 +1,225 @@ +#!/usr/bin/env python3 + +import sys, os +QMCCHEM_PATH=os.environ["QMCCHEM_PATH"] +sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/") +from ezfio import ezfio +from datetime import datetime +import time +import numpy as np +import subprocess +import atexit +import scipy as sp +import scipy.optimize +from math import sqrt + +#------------------------------------------------------------------------------ +def make_atom_map(): + labels = {} + dimension = 0 + # i: label of nuclei + # k: counter of nuclei + for i,k in enumerate(ezfio.nuclei_nucl_label): + if k in labels: + labels[k].append(i) + else: + labels[k] = [dimension, i] + dimension += 1 + atom_map = [[] for i in range(dimension)] + for atom in labels.keys(): + l = labels[atom] + atom_map[l[0]] = l[1:] + return atom_map +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def get_params_pen(): + d = ezfio.jastrow_jast_pen + return np.array([d[m[0]] for m in atom_map]) +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def set_params_pen(x): + y = list(ezfio.jastrow_jast_pen) + for i,m in enumerate(atom_map): + for j in m: + y[j] = x[i] + ezfio.set_jastrow_jast_pen(y) +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def get_params_b(): + b = ezfio.get_jastrow_jast_b_up_up() + return b +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def set_params_b(b): + ezfio.set_jastrow_jast_b_up_up(b) + ezfio.set_jastrow_jast_b_up_dn(b) +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def get_energy(): + buffer = subprocess.check_output( + ['qmcchem', 'result', '-e', 'e_loc', EZFIO_file], encoding='UTF-8') + if buffer.strip() != "": + buffer = buffer.splitlines()[-1] + _, energy, error = [float(x) for x in buffer.split()] + return energy, error + else: + return None, None +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def get_variance(): + buffer = subprocess.check_output( + ['qmcchem', 'result', '-e', 'e_loc_qmcvar', EZFIO_file], encoding='UTF-8') + if buffer.strip() != "": + buffer = buffer.splitlines()[-1] + _, variance, error = [float(x) for x in buffer.split()] + return variance, error + else: + return None, None +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def set_vmc_params(block_time,total_time): + subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'Simple', + '-t', str(total_time), + '-l', str(block_time), EZFIO_file]) +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def run_qmc(): + return subprocess.check_output(['qmcchem', 'run', EZFIO_file]) +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def stop_qmc(): + subprocess.check_output(['qmcchem', 'stop', EZFIO_file]) +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def f(x): + # !!! + global i_fev + global memo_energy + print(' eval {} of f on:'.format(i_fev)) + print(' nuc param Jast = {}'.format(x[:-1])) + print(' b param Jast = {}'.format(x[-1])) + h = str(x) + if h in memo_energy: + return memo_energy[h] + # !!! + i_fev = i_fev + 1 + # !!! + set_params_pen(x[:-1]) + set_params_b(x[-1]) + block_time_f = 30 + total_time_f = 65 + set_vmc_params(block_time_f, total_time_f) + # !!! + loc_err = 10. + ii = 0 + ii_max = 5 + energy = None + err = None + while( thresh < loc_err ): + run_qmc() + energy, err = get_energy() + if( (energy is None) or (err is None) ): + continue + elif( memo_energy['fmin'] < (energy-2.*err) ): + print(" %d energy: %f %f "%(ii, energy, err)) + break + else: + loc_err = err + ii = ii + 1 + print(" %d energy: %f %f "%(ii, energy, err)) + if( ii_max < ii ): + break + print(" ") + # !!! + memo_energy[h] = energy + err + memo_energy['fmin'] = min(energy, memo_energy['fmin']) + # !!! + return energy +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ + + + + + + + +if __name__ == '__main__': + # !!! + t0 = time.time() + # !!! + # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ # + EZFIO_file = "/home/ammar/qp2/src/svdwf/h2o_optJast" + # PARAMETERS + thresh = 1.e-2 + # maximum allowed number of function evaluations + N_fev = 4 + # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ # + # !!! + ezfio.set_file(EZFIO_file) + print(" Today's date:", datetime.now() ) + print(" EZFIO file = {}".format(EZFIO_file)) + # !!! + # map nuclei to a list + # for H2O this will give: atom_map = [[0], [1, 2]] + atom_map = make_atom_map() + n_par = len(atom_map) # nb of nclear parameters + n_par = n_par + 1 # e-e parameter b + # !!! + # x = get_params_pen() + x = [1.59494479, 0.55766789] + print(' initial pen: {}'.format(x)) + #b_par = get_params_b() + b_par = 1.4583754591319011 + print(' initial b: {}'.format(b_par)) + x.append(b_par) + # !!! + i_fev = 1 + bnds = [(0.001, 9.99) for _ in range(n_par)] + memo_energy = {'fmin': 100.} + opt = sp.optimize.minimize(f, x, method="Powell", bounds=bnds + , options= {'disp':True, + 'ftol':0.2, + 'xtol':0.2, + 'maxfev':5} ) + print(" x = "+str(opt)) + set_params_pen(opt['x']) + print(' number of function evaluations = {}'.format(i_fev)) + # !!! + print(' memo_energy: {}'.format(memo_energy)) + # !!! + print(" end after {:.3f} minutes".format((time.time()-t0)/60.) ) + # !!! diff --git a/src/opt_Jast/opt_jast_grad.py b/src/opt_Jast/opt_jast_grad.py new file mode 100644 index 0000000..076d944 --- /dev/null +++ b/src/opt_Jast/opt_jast_grad.py @@ -0,0 +1,301 @@ +#!/usr/bin/env python3 + +import sys, os +QMCCHEM_PATH=os.environ["QMCCHEM_PATH"] +sys.path.insert(0,QMCCHEM_PATH+"/EZFIO/Python/") +from ezfio import ezfio +from datetime import datetime +import time +import numpy as np +import subprocess +import atexit +import scipy as sp +import scipy.optimize +from math import sqrt + +#------------------------------------------------------------------------------ +def make_atom_map(): + labels = {} + dimension = 0 + # i: label of nuclei + # k: counter of nuclei + for i,k in enumerate(ezfio.nuclei_nucl_label): + if k in labels: + labels[k].append(i) + else: + labels[k] = [dimension, i] + dimension += 1 + atom_map = [[] for i in range(dimension)] + for atom in labels.keys(): + l = labels[atom] + atom_map[l[0]] = l[1:] + return atom_map +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def get_params_pen(): + d = ezfio.jastrow_jast_pen + return np.array([d[m[0]] for m in atom_map]) +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def set_params_pen(x): + y = list(ezfio.jastrow_jast_pen) + for i,m in enumerate(atom_map): + for j in m: + y[j] = x[i] + ezfio.set_jastrow_jast_pen(y) +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def get_params_b(): + b = ezfio.get_jastrow_jast_b_up_up() + return b +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def set_params_b(b): + ezfio.set_jastrow_jast_b_up_up(b) + ezfio.set_jastrow_jast_b_up_dn(b) +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def get_energy(): + buffer = subprocess.check_output( + ['qmcchem', 'result', '-e', 'e_loc', EZFIO_file], encoding='UTF-8') + buffer = buffer.splitlines()[-1] + _, energy, error = [float(x) for x in buffer.split()] + return energy, error +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def get_variance(): + buffer = subprocess.check_output( + ['qmcchem', 'result', '-e', 'e_loc_qmcvar', EZFIO_file], encoding='UTF-8') + buffer = buffer.splitlines()[-1] + _, variance, error = [float(x) for x in buffer.split()] + return variance, error +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def get_energy_deriv_nucPar(): + # !!! + buffer = subprocess.check_output( + ['qmcchem', 'result', EZFIO_file], encoding='UTF-8') + end = len(buffer) + # !!! + deriv_nucPar1 = [] + beg = buffer.find('E_deriv_nucpar_loc1 : [ ') + beg = beg + len( 'E_deriv_nucpar_loc1 : [ ' ) + der_buf = buffer[beg:end] + der_buf = der_buf.split( '\n' ) + for iline in range(1, n_nucpar+1): + line = der_buf[iline].split() + deriv_nucPar1.append( float(line[2]) ) + # !!! + deriv_nucPar2 = [] + beg = buffer.find('E_deriv_nucpar_loc2 : [ ') + beg = beg + len( 'E_deriv_nucpar_loc2 : [ ' ) + der_buf = buffer[beg:end] + der_buf = der_buf.split( '\n' ) + for iline in range(1, n_nucpar+1): + line = der_buf[iline].split() + deriv_nucPar2.append( float(line[2]) ) + # !!! + deriv_nucPar = [] + e, _ = get_energy() + for i in range(n_nucpar): + tmp = 2. * ( deriv_nucPar1[i] - e * deriv_nucPar2[i] ) + deriv_nucPar.append( tmp ) + # !!! + return deriv_nucPar +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def get_energy_deriv_bPar(): + # !!! + buffer = subprocess.check_output( + ['qmcchem', 'result', EZFIO_file], encoding='UTF-8') + end = len(buffer) + # !!! + beg = buffer.find('E_deriv_bpar_loc1 : ') + beg = beg + len( 'E_deriv_bpar_loc1 : ' ) + der_buf = buffer[beg:end] + der_buf = der_buf.split( '\n' ) + der_buf = der_buf[0].split() + deriv_bPar1 = float(der_buf[0]) + # !!! + beg = buffer.find('E_deriv_bpar_loc2 : ') + beg = beg + len( 'E_deriv_bpar_loc2 : ' ) + der_buf = buffer[beg:end] + der_buf = der_buf.split( '\n' ) + der_buf = der_buf[0].split() + deriv_bPar2 = float(der_buf[0]) + # !!! + e, _ = get_energy() + deriv_bPar = deriv_bPar1 - e * deriv_bPar2 + # !!! + return deriv_bPar +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def set_vmc_params(block_time,total_time): + subprocess.check_output(['qmcchem', 'edit', '-c', '-j', 'Simple', + '-t', str(total_time), + '-l', str(block_time), EZFIO_file]) +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def run_qmc(): + return subprocess.check_output(['qmcchem', 'run', EZFIO_file]) +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def stop_qmc(): + subprocess.check_output(['qmcchem', 'stop', EZFIO_file]) +#------------------------------------------------------------------------------ +## +### +## +#------------------------------------------------------------------------------ +def f(x): + # !!! + print('f on:') + print('nuc param Jast = {}'.format(x[:-1])) + print('b param Jast = {}'.format(x[-1])) + # !!! + global i_fev + i_fev = i_fev + 1 + # !!! + set_params_pen(x[:-1]) + set_params_b(x[-1]) + block_time_f = 20 + total_time_f = 40 + set_vmc_params(block_time_f, total_time_f) + # !!! + err = 10. + ii = 0 + ii_max = 5 + while( (err > thresh) and (ii 1.d-6) then + ! print *, 'probleme dans PROVIDER [ psi_value ]: norm_Err = ', norm_Err + !print *, psi_value2 + !print *, psi_value + !print *, irp_here + !stop + !endif + END_PROVIDER BEGIN_PROVIDER [ double precision, psi_value_inv ] @@ -32,17 +50,37 @@ BEGIN_PROVIDER [ double precision, psi_lapl, (elec_num_8) ] BEGIN_DOC ! Laplacian of the wave function END_DOC - - integer :: i, j - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT (100) - do j=1,elec_num - psi_lapl(j) = jast_value*(psidet_grad_lapl(4,j) + psidet_value*jast_lapl_jast_inv(j) + 2.d0*(& - psidet_grad_lapl(1,j)*jast_grad_jast_inv_x(j) + & - psidet_grad_lapl(2,j)*jast_grad_jast_inv_y(j) + & - psidet_grad_lapl(3,j)*jast_grad_jast_inv_z(j) )) - enddo - + double precision :: psi_lapl2(elec_num) + double precision :: norm_Err + integer :: i, j + if (utilise_svd) then + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT (100) + do j=1,elec_num + psi_lapl(j) = jast_value*(psidet_grad_lapl_svd(4,j) + psidet_value_svd*jast_lapl_jast_inv(j) + 2.d0*(& + psidet_grad_lapl_svd(1,j)*jast_grad_jast_inv_x(j) + & + psidet_grad_lapl_svd(2,j)*jast_grad_jast_inv_y(j) + & + psidet_grad_lapl_svd(3,j)*jast_grad_jast_inv_z(j) )) + enddo + else + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT (100) + do j=1,elec_num + psi_lapl(j) = jast_value*(psidet_grad_lapl(4,j) + psidet_value*jast_lapl_jast_inv(j) + 2.d0*(& + psidet_grad_lapl(1,j)*jast_grad_jast_inv_x(j) + & + psidet_grad_lapl(2,j)*jast_grad_jast_inv_y(j) + & + psidet_grad_lapl(3,j)*jast_grad_jast_inv_z(j) )) + enddo + endif + + !norm_Err = sum( (psi_lapl2(1:elec_num) - psi_lapl(1:elec_num))**2 ) / sum( psi_lapl(1:elec_num)**2 ) + !if (norm_Err > 1.d-6) then + ! print *, 'probleme dans PROVIDER [ psi_lapl ]: norm_Err = ', norm_Err + !print *, psi_lapl2(1:elec_num) + !print *, psi_lapl(1:elec_num) + !print *, irp_here + !stop + !endif END_PROVIDER BEGIN_PROVIDER [ double precision, psi_grad_psi_inv_x, (elec_num_8) ] @@ -53,15 +91,36 @@ END_PROVIDER ! grad(psi)/psi END_DOC - integer :: j - !DIR$ VECTOR ALIGNED - !DIR$ LOOP COUNT (100) - do j=1,elec_num - psi_grad_psi_inv_x(j) = psidet_grad_lapl(1,j)*psidet_inv + jast_grad_jast_inv_x(j) - psi_grad_psi_inv_y(j) = psidet_grad_lapl(2,j)*psidet_inv + jast_grad_jast_inv_y(j) - psi_grad_psi_inv_z(j) = psidet_grad_lapl(3,j)*psidet_inv + jast_grad_jast_inv_z(j) - enddo - + double precision :: psi_grad_psi_inv_x2(elec_num), psi_grad_psi_inv_y2(elec_num), psi_grad_psi_inv_z2(elec_num) + double precision :: norm_Err + integer :: j + if (utilise_svd) then + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT (100) + do j=1,elec_num + psi_grad_psi_inv_x(j) = psidet_grad_lapl_svd(1,j)*psidet_inv_svd + jast_grad_jast_inv_x(j) + psi_grad_psi_inv_y(j) = psidet_grad_lapl_svd(2,j)*psidet_inv_svd + jast_grad_jast_inv_y(j) + psi_grad_psi_inv_z(j) = psidet_grad_lapl_svd(3,j)*psidet_inv_svd + jast_grad_jast_inv_z(j) + enddo + else + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT (100) + do j=1,elec_num + psi_grad_psi_inv_x(j) = psidet_grad_lapl(1,j)*psidet_inv + jast_grad_jast_inv_x(j) + psi_grad_psi_inv_y(j) = psidet_grad_lapl(2,j)*psidet_inv + jast_grad_jast_inv_y(j) + psi_grad_psi_inv_z(j) = psidet_grad_lapl(3,j)*psidet_inv + jast_grad_jast_inv_z(j) + enddo + endif + !norm_Err = sum( (psi_grad_psi_inv_x2(1:elec_num) - psi_grad_psi_inv_x(1:elec_num))**2 ) / sum( psi_grad_psi_inv_x(1:elec_num)**2 ) + !norm_Err = norm_Err + sum( (psi_grad_psi_inv_y2(1:elec_num) - psi_grad_psi_inv_y(1:elec_num))**2 ) / sum( psi_grad_psi_inv_y(1:elec_num)**2 ) + !norm_Err = norm_Err + sum( (psi_grad_psi_inv_z2(1:elec_num) - psi_grad_psi_inv_z(1:elec_num))**2 ) / sum( psi_grad_psi_inv_z(1:elec_num)**2 ) + !if (norm_Err > 1.d-6) then + ! print *, 'probleme dans PROVIDER [ psi_grad_psi_inv_xyz ]: norm_Err = ', norm_Err + !print *, irp_here + !stop + !endif + + END_PROVIDER diff --git a/src/psi_SVD.irp.f b/src/psi_SVD.irp.f new file mode 100644 index 0000000..e218c65 --- /dev/null +++ b/src/psi_SVD.irp.f @@ -0,0 +1,85 @@ + BEGIN_PROVIDER [ double precision, psi_value_SVD ] + implicit none + BEGIN_DOC + ! Value of the wave function + END_DOC + psi_value_SVD = psidet_value_SVD * jast_value + if (psi_value_SVD == 0.d0) then + call abrt(irp_here,"Value of the wave function is 0.") + endif +END_PROVIDER + + + +BEGIN_PROVIDER [ double precision, psi_value_inv_SVD ] + implicit none + BEGIN_DOC + ! 1. / psi_value_SVD + END_DOC + psi_value_inv_SVD = 1.d0 / psi_value_SVD +END_PROVIDER + + + +BEGIN_PROVIDER [ double precision, psi_value_inv2_SVD ] + implicit none + BEGIN_DOC + ! 1./(psi_value_SVD)**2 + END_DOC + psi_value_inv2_SVD = psi_value_inv_SVD * psi_value_inv_SVD +END_PROVIDER + + + +BEGIN_PROVIDER [ double precision, psi_lapl_SVD, (elec_num_8) ] + implicit none + BEGIN_DOC + ! Laplacian of the wave function + END_DOC + integer :: i, j + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT (100) + do j = 1, elec_num + psi_lapl_SVD(j) = jast_value * ( & + psidet_grad_lapl_SVD(4,j) + & + psidet_value_SVD * jast_lapl_jast_inv(j) + 2.d0 * ( & + psidet_grad_lapl_SVD(1,j) * jast_grad_jast_inv_x(j) + & + psidet_grad_lapl_SVD(2,j) * jast_grad_jast_inv_y(j) + & + psidet_grad_lapl_SVD(3,j) * jast_grad_jast_inv_z(j) ) ) + enddo +END_PROVIDER + + + + BEGIN_PROVIDER [ double precision, psi_grad_psi_inv_x_SVD, (elec_num_8) ] +&BEGIN_PROVIDER [ double precision, psi_grad_psi_inv_y_SVD, (elec_num_8) ] +&BEGIN_PROVIDER [ double precision, psi_grad_psi_inv_z_SVD, (elec_num_8) ] + implicit none + BEGIN_DOC + ! grad(psi_SVD) / psi_SVD + END_DOC + integer :: j + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT (100) + do j = 1, elec_num + psi_grad_psi_inv_x_SVD(j) = psidet_grad_lapl_SVD(1,j) * psidet_inv_SVD + jast_grad_jast_inv_x(j) + psi_grad_psi_inv_y_SVD(j) = psidet_grad_lapl_SVD(2,j) * psidet_inv_SVD + jast_grad_jast_inv_y(j) + psi_grad_psi_inv_z_SVD(j) = psidet_grad_lapl_SVD(3,j) * psidet_inv_SVD + jast_grad_jast_inv_z(j) + enddo +END_PROVIDER + + + +BEGIN_PROVIDER [ double precision, psi_lapl_psi_inv_SVD, (elec_num_8) ] + implicit none + BEGIN_DOC + ! (Laplacian psi_SVD) / psi_SVD + END_DOC + integer :: i, j + !DIR$ VECTOR ALIGNED + !DIR$ LOOP COUNT (100) + do j = 1, elec_num + psi_lapl_psi_inv_SVD(j) = psi_lapl_SVD(j) * psi_value_inv_SVD + enddo +END_PROVIDER + diff --git a/src/wf.irp.f b/src/wf.irp.f index 4625193..fe00dd5 100644 --- a/src/wf.irp.f +++ b/src/wf.irp.f @@ -112,7 +112,11 @@ END_PROVIDER allocate (psi_det_tmp (N_int,max(det_alpha_num,det_beta_num))) - t = ci_threshold + if (utilise_svd) then + t = -1.d0 + else + t = ci_threshold + endif ! Compute the norm of the alpha and beta determinants d_alpha = 0.d0 From 450eb7a3d05076233068cee244fdc40c597d2713 Mon Sep 17 00:00:00 2001 From: Abdallah AMMAR Date: Tue, 27 Apr 2021 02:48:03 +0200 Subject: [PATCH 3/3] optimize Jastrow for SCF wavefunction --- src/opt_Jast/opt_jast_freegrad.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/src/opt_Jast/opt_jast_freegrad.py b/src/opt_Jast/opt_jast_freegrad.py index 0f8b6bf..8562189 100644 --- a/src/opt_Jast/opt_jast_freegrad.py +++ b/src/opt_Jast/opt_jast_freegrad.py @@ -200,10 +200,10 @@ if __name__ == '__main__': n_par = n_par + 1 # e-e parameter b # !!! # x = get_params_pen() - x = [1.59494479, 0.55766789] + x = [1.29386006, 0.21362821] print(' initial pen: {}'.format(x)) #b_par = get_params_b() - b_par = 1.4583754591319011 + b_par = 1.5291090863304375 print(' initial b: {}'.format(b_par)) x.append(b_par) # !!!