Merge branch 'master' of https://gitlab.com/scemama/qp_plugins_scemama

Conflicts:
	devel/dmc_dress/dressing_vector.irp.f
	devel/trexio/uninstall

devel/cc/denominators.irp.f

@@ -21,6 +21,7 @@ BEGIN_PROVIDER [ double precision, delta_OV, (spin_occ_num, spin_vir_num) ]
    do i=1,spin_occ_num
      delta_OV(i,a) = eO(i) - eV(a)
 !     delta_OV(i,a) = min(eO(i) - eV(a), -1.d-3)
+     if (delta_OV(i,a) == 0.d0) delta_OV(i,a) = 1.d-1
    enddo
  enddo
 
@@ -39,6 +40,7 @@ BEGIN_PROVIDER [ double precision, delta_OOVV, (spin_occ_num,spin_occ_num,spin_v
    do j=1,spin_occ_num
     do i=1,spin_occ_num
      delta_OOVV(i,j,a,b) = delta_OV(i,a) + delta_OV(j,b)
+     if (delta_OOVV(i,j,a,b) == 0.d0) delta_OOVV(i,j,a,b) = 1.d-1
     enddo
    enddo
   enddo
@@ -60,6 +62,7 @@ BEGIN_PROVIDER [ double precision, delta_OOOVVV, (spin_occ_num,spin_occ_num,spin
      do j=1,spin_occ_num
       do i=1,spin_occ_num
         delta_OOOVVV(i,j,k,a,b,c) = delta_OV(i,a) + delta_OV(j,b) + delta_OV(k,c)
+        if (delta_OOOVVV(i,j,k,a,b,c) == 0.d0) delta_OOOVVV(i,j,k,a,b,c) = 1.d-1
       enddo
      enddo
     enddo

devel/dmc_dress/EZFIO.cfg

@@ -1,7 +1,7 @@
 [dmc_delta_h]
 type: double precision
 doc: Dressing matrix obtained from DMC
-size: (determinants.n_det)
+size: (determinants.n_det,determinants.n_states)
 interface: ezfio, provider
 
 [dmc_delta_htc]
@@ -10,3 +10,39 @@ doc: Dressing matrix obtained from H_TC
 size: (determinants.n_det)
 interface: ezfio
 
+[la]
+interface: ezfio
+doc: min rows nb of delta in SVD basis
+type: integer
+default: 0
+
+[lb]
+interface: ezfio
+doc: min cols nb of delta in SVD basis
+type: integer
+default: 0
+
+[ld]
+interface: ezfio
+doc: min diag elements of delta in SVD basis
+type: integer
+default: 0
+
+[lla]
+interface: ezfio
+doc: max rows nb of delta in SVD basis
+type: integer
+default: 0
+
+[llb]
+interface: ezfio
+doc: max cols nb of delta in SVD basis
+type: integer
+default: 0
+
+[lld]
+interface: ezfio
+doc: max diag elements of delta in SVD basis
+type: integer
+default: 0
+

devel/dmc_dress/dmc_dress_1state.irp.f

@@ -0,0 +1,36 @@
+program dmc_dress_1state
+ implicit none
+ BEGIN_DOC
+! Program that extracts the lowest states of the Hamiltonian dressed by the QMC
+! dressing vector stored in :option:`dmc_dressing dmc_delta_h`
+!
+ END_DOC
+ read_wf = .True.
+ touch read_wf
+! call pre
+ call routine
+ call save_wavefunction_general(N_det,N_states,psi_det_sorted,size(psi_coef_sorted,1),psi_coef_sorted)
+end
+
+subroutine pre
+ implicit none
+ double precision, allocatable :: left(:,:), right(:,:), tmp(:,:), res(:,:)
+ integer :: i
+ allocate (left(1,1:N_det), right(1:N_det,1), tmp(1:N_det,1), res(1,1))
+ left(1,1:N_det) = psi_coef(1:N_det,1)
+ right(1:N_det,1) = psi_coef(1:N_det,1)
+
+ tmp(1:N_det,1:1) = matmul(h_matrix_dressed(1:N_det,1:N_det), right(1:N_det,1:1))
+ res(1:1,1:1) = matmul(left(1:1,1:N_det), tmp(1:N_det,1:1))
+ print *,  'E_in = ', res(1,1)
+ do i=1,N_det
+ print *,  'HPsi/c0 = ', tmp(i,1)/psi_coef(i,1)  
+ enddo
+end
+subroutine routine
+ implicit none
+ psi_coef(1:N_det,1) = ci_eigenvectors_dressed(1:N_det,1)
+ print*,'N_det = ',N_det
+ print *, 'E = ', ci_energy_dressed(1) + nuclear_repulsion
+ SOFT_TOUCH psi_coef
+end

devel/dmc_dress/dmc_dress_multistate.irp.f

@@ -0,0 +1,37 @@
+program dmc_dress_multistate
+
+  BEGIN_DOC
+  ! Program that extracts the lowest states of the Hamiltonian dressed by the QMC
+  ! dressing vector stored in :option:`dmc_dressing dmc_delta_h`
+  !
+ END_DOC
+
+  implicit none
+
+  read_wf = .True.
+  touch read_wf
+ 
+  call routine()
+  call save_wavefunction_general(N_det, N_states, psi_det_sorted, size(psi_coef_sorted, 1), psi_coef_sorted)
+
+end
+
+! ---
+
+subroutine routine
+
+  implicit none
+  integer :: k
+
+  do k = 1, N_states
+    print *, ' state:', k
+    psi_coef(1:N_det,k) = ci_eigenvectors_nonsym_dressed(1:N_det,k)
+    print *, 'E = ', ci_energy_nonsym_dressed(k) + nuclear_repulsion
+  enddo
+
+  SOFT_TOUCH psi_coef
+
+end
+
+! ---
+

devel/dmc_dress/dress_SVD.py

@@ -0,0 +1,182 @@
+#!/usr/bin/env python
+
+import numpy as np
+import subprocess
+import sys, os
+import time
+from datetime import datetime
+
+QP_PATH=os.environ["QP_ROOT"]+"/external/ezfio/Python/"
+sys.path.insert(0,QP_PATH)
+
+from ezfio import ezfio
+
+
+#____________________________________________________________________________________
+#
+def get_energy():
+    energy_buffer = subprocess.check_output(
+                  ['qmcchem', 'result', '-e', 'e_loc', EZFIO_file]
+                  ,  encoding='UTF-8')
+
+    if energy_buffer.strip() != "":
+        energy_buffer = energy_buffer.splitlines()[-1]
+        _, energy, error = [float(x) for x in energy_buffer.split()]
+        return energy, error
+    else:
+      return None, None
+#____________________________________________________________________________________
+
+
+
+#____________________________________________________________________________________
+#
+def read_scalar(scalar):
+
+    scal_txt = scalar + ' : '
+    beg_read = results.find(scal_txt) + len(scal_txt)
+    scal_buf = results[beg_read:beg_read+100].split('\n')[0].split()
+
+    scal_val , scal_err = float( scal_buf[0] ) , float( scal_buf[2] )
+
+    return(scal_val,scal_err)
+#____________________________________________________________________________________
+
+
+
+
+#____________________________________________________________________________________
+#
+def read_ci_dress_svd():
+
+    Ci_dress_svd_val = np.zeros((n_svd))
+    Ci_dress_svd_err = np.zeros((n_svd))
+
+    beg_read = results.find('Ci_dress_svd : [ ') + len( 'Ci_dress_svd : [ ' )
+    end_read = len(results)
+    vect_buf = results[beg_read:end_read]
+    vect_buf = vect_buf.split( '\n' )
+
+    for iline in range(1, n_svd+1):
+        line = vect_buf[iline].split()
+
+        # check
+        indc = int( line[0] )
+        if( indc != iline ):
+            print(' Error in reading Ci_dress_svd')
+            print(' indc  = {}'.format(indc) )
+            print(' iline = {}'.format(iline) )
+            break
+
+        else:
+            Ci_dress_svd_val[indc-1] = float( line[2] )
+            Ci_dress_svd_err[indc-1] = float( line[4] )
+            # !!!
+        # !!!
+    # !!!
+
+    return(Ci_dress_svd_val,Ci_dress_svd_err)
+#____________________________________________________________________________________
+
+
+#____________________________________________________________________________________
+#
+def get_ci_dress():
+
+    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
+
+    ci_dress_mat_val = np.dot(U_svd,np.dot(np.diagflat(Ci_dress_svd_val),V_svd.T)) 
+    ci_dress_mat_err = np.dot(U_svd,np.dot(np.diagflat(Ci_dress_svd_err),V_svd.T)) 
+
+    n_det = ezfio.get_spindeterminants_n_det()
+    i_row = np.array(ezfio.get_spindeterminants_psi_coef_matrix_rows())
+    j_col = np.array(ezfio.get_spindeterminants_psi_coef_matrix_columns())
+    
+    Ci_dress_val = np.zeros((n_det))
+    Ci_dress_err = np.zeros((n_det))
+    for k in range(n_det):
+        i = i_row[k] - 1
+        j = j_col[k] - 1
+        Ci_dress_val[k] = ci_dress_mat_val[i,j] 
+        Ci_dress_err[k] = ci_dress_mat_err[i,j] 
+
+    Ci_dress_val = Ci_dress_val / psi_norm
+    Ci_dress_err = Ci_dress_err / psi_norm
+
+    return(Ci_dress_val,Ci_dress_err)
+#____________________________________________________________________________________
+
+
+
+
+#____________________________________________________________________________________
+#
+def save_to_file(v_val,v_err, name_f):
+
+    with open(name_f, 'w') as ff:
+        for i in range(len(v_val)):
+            ff.write(' {}     {}     {}\n'.format(i, v_val[i], v_err[i]))
+#____________________________________________________________________________________
+
+
+
+if __name__ == '__main__':
+    t0 = time.time()
+
+    # _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
+    #
+    #EZFIO_file = sys.argv[1]
+    #EZFIO_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_dress"
+    EZFIO_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_dress_0"
+    # _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
+
+    ezfio.set_file(EZFIO_file)
+
+    n_svd = ezfio.get_spindeterminants_n_svd_coefs()
+
+    print(" ")
+    print(" Today's date:", datetime.now() )
+    print(" EZFIO file = {}".format(EZFIO_file))
+    print(" n_svd = {}\n".format(n_svd) )
+
+    t_read = time.time()
+    print(' getting QMCCHEM results from {}'.format(EZFIO_file) )
+    results = subprocess.check_output(['qmcchem', 'result', EZFIO_file],  encoding='UTF-8')
+    print(' getting results after {} minutes \n'.format( (time.time()-t_read)/60. ))
+
+    # read QMC results
+    E_loc, ErrE_loc = get_energy()
+    print(' E_loc = {} +/- {}'.format(E_loc, ErrE_loc))
+    print(' {} <= E_loc <= {}\n'.format(E_loc-ErrE_loc,E_loc+ErrE_loc))
+
+    E_loc_qmcvar, ErrE_loc_qmcvar = read_scalar('E_loc_qmcvar')
+    print(' E_loc_qmcvar = {} +/- {} \n'.format(E_loc_qmcvar,ErrE_loc_qmcvar))
+
+    psi_norm, Errpsi_norm = read_scalar('Psi_norm')
+    print(' psi_norm = {} +/- {}\n'.format(psi_norm,Errpsi_norm))
+
+    psi_norm_qmcvar, Errpsi_norm_qmcvar = read_scalar('Psi_norm_qmcvar')
+    print(' Psi_norm_qmcvar = {} +/- {} \n'.format(psi_norm_qmcvar, Errpsi_norm_qmcvar))
+
+    Ci_dress_svd_val, Ci_dress_svd_err = read_ci_dress_svd()
+    save_to_file(Ci_dress_svd_val,Ci_dress_svd_err, 'ci_dress_svd.txt')
+
+    Ci_dress_val, Ci_dress_err = get_ci_dress()
+    save_to_file(Ci_dress_val,Ci_dress_err, 'ci_dress.txt')
+
+
+    # _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
+    #
+    #                       SAVE TO EZFIO
+    #
+    #ezfio.set_dmc_dress_dmc_delta_h(Ci_dress_val)
+    # _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
+    #
+
+
+    print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
+    # !!!
+# !!!

devel/dmc_dress/dressing_vector.irp.f

@@ -1,17 +1,21 @@
+
+! ---
+
  BEGIN_PROVIDER [ double precision, dressing_column_h, (N_det,N_states) ]
 &BEGIN_PROVIDER [ double precision, dressing_column_s, (N_det,N_states) ]
- implicit none
+
   BEGIN_DOC
   ! \Delta_{state-specific}. \Psi
   ! Diagonal element is divided by 2 because Delta = D + D^t
   END_DOC
 
+  implicit none
   integer :: i,ii,k,j, l
   double precision :: f, tmp
   double precision, allocatable :: delta(:)
 
   allocate(delta(N_det))
- delta (1:N_det) = dmc_delta_h(1:N_det) + dmc_delta_htc(1:N_det) 
+  delta(1:N_det) = dmc_delta_h(1:N_det,1)
 
   call dset_order(delta,psi_bilinear_matrix_order_reverse,N_det)
 
@@ -20,24 +24,55 @@
 
   l = dressed_column_idx(1)
   do j = 1, n_det
-   if (j == l) cycle
+    if(j == l) cycle
     dressing_column_h(j,1)  = delta(j) 
     dressing_column_h(l,1) -= psi_coef(j,1) * delta(j) / psi_coef(l,1)
   enddo
   dressing_column_h(l,1) += delta(l) 
   dressing_column_h(l,1) *= 0.5d0
 
+  deallocate(delta)
+
 END_PROVIDER
 
-BEGIN_PROVIDER [ double precision, dressing_delta, (1,1) ]
- implicit none
+! ---
+
+BEGIN_PROVIDER [ double precision, dressing_delta, (N_det, N_states) ]
+
   BEGIN_DOC
- ! TODO
+  ! 
+  ! dressing_delta is:
+  ! [\delta_K]_I = < I | \tilde{H} - H | \Phi_K >
+  !
   END_DOC
- stop 'dressing_delta not implemented'
+
+  implicit none
+  integer                       :: i, j, k
+  double precision, allocatable :: delta(:,:)
+
+  dressing_delta(1:N_det,1:N_states) = 0.d0
+  
+  allocate(delta(N_det,N_states))
+
+  do k = 1, N_states
+
+    do j = 1, N_det
+      delta(j,k) = dmc_delta_h(j,k)
+    enddo
+
+    call dset_order(delta(1:N_det,k), psi_bilinear_matrix_order_reverse, N_det)
+    
+    do j = 1, N_det
+      dressing_delta(j,k) = delta(j,k) 
+    enddo
+
+  enddo
+
+  deallocate(delta)
+
 END_PROVIDER
 
-
+! ---
 
 BEGIN_PROVIDER [ double precision, dmc_delta_htc , (n_det) ]
   implicit none

devel/fci_complete/generate_fci.irp.f

@@ -36,7 +36,8 @@ subroutine generate_fci_space
   call configuration_to_dets_size(act_bitmask,n_det_alpha_unique,elec_alpha_num-ncore,N_int)
   TOUCH n_det_alpha_unique
 
-  integer :: k,n,m, t, t1, t2
+  integer :: k,n,m
+  integer(bit_kind) :: t, t1, t2
   k=0
   n = elec_alpha_num
   m = norb - n

devel/mpn/generate_fci.irp.f

@@ -26,7 +26,8 @@ subroutine generate_fci_space
   call configuration_to_dets_size(o,n_det_alpha_unique,elec_alpha_num-ncore,N_int)
   TOUCH n_det_alpha_unique
 
-  integer :: k,n,m, t, t1, t2
+  integer :: k,n,m
+  integer(bit_kind) :: t, t1, t2
   k=0
   n = elec_alpha_num
   m = mo_num - n

devel/qmcchem/NEED

@@ -1,4 +1,5 @@
 determinants
 davidson_undressed
 fci
+trexio
 zmq

devel/qmcchem/save_for_qmcchem.irp.f

@@ -42,4 +42,7 @@ program save_for_qmc
   write(iunit,*) e_ref
   close(iunit)
 
+  call export_trexio
 end
+
+! ---

devel/svdwf/CO_work/decomp/PILC_decomp/T_decomp.py

@@ -0,0 +1,361 @@
+#!/usr/bin/env python
+
+from ezfio import ezfio
+import numpy as np
+import sys 
+
+import time
+from datetime import datetime
+
+import matplotlib.pyplot as plt
+#import seaborn as sns
+from matplotlib.colors import LogNorm
+
+# ____________________________________________________________________________________________
+#
+def read_AO_2eCoulomb():
+
+    lines = []
+    with open(ao_file) as f_in:
+        for line in f_in:
+            lines.append( float(line) )
+
+    J = np.zeros((ao_num2,ao_num2))
+
+    i_l = 0
+    for mu in range(ao_num):
+        for nu in range(ao_num):
+            ii = nu + ao_num * mu
+
+            for sig in range(ao_num):
+                for lam in range(ao_num):
+                    jj = lam + ao_num * sig
+
+                    J[ii,jj] = lines[i_l]
+                    i_l += 1
+
+    return(J)
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+
+# ____________________________________________________________________________________________
+#
+def read_H_det():
+
+    H_det = np.zeros((n_det_alpha*n_det_beta,n_det_alpha*n_det_beta))
+    with open("fort.7000") as f_in:
+        for line in f_in:
+            ll = line.split()
+
+            i  = int( ll[0] ) - 1
+            j  = int( ll[1] ) - 1
+            ii = j + n_det_beta * i
+
+            k  = int( ll[2] ) - 1
+            l  = int( ll[3] ) - 1
+            jj = l + n_det_beta * k
+
+            H_det[ii,jj] = float(ll[4])
+
+    return(H_det)
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+# ____________________________________________________________________________________________
+#
+def read_T():
+
+    lines = []
+    with open("ij_T_kl.dat") as f_in:
+        for line in f_in:
+            lines.append( float(line) )
+
+    T = np.zeros( (n_det_alpha*n_det_beta,n_det_alpha*n_det_beta) )
+
+    i_l = 0
+    for i in range(n_det_alpha):
+        for j in range(n_det_beta):
+            ii = j + n_det_beta * i
+
+            for k in range(n_det_alpha):
+                for l in range(n_det_beta):
+                    jj = l + n_det_beta * k
+
+                    T[ii,jj] = lines[i_l]
+                    i_l += 1
+
+    return(T)
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+
+# ____________________________________________________________________________________________
+#
+def check_symmetric(a, rtol=1e-05, atol=1e-08):
+    return( np.allclose(a, a.T, rtol=rtol, atol=atol) )
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+# ____________________________________________________________________________________________
+#
+def plot_mat(M, xstep, ystep, namefile):
+
+    Mp = np.abs(M) + 1e-15
+    ax = sns.heatmap(Mp, linewidths=0.0, rasterized=True, norm=LogNorm())
+
+    # x axis
+    ax.xaxis.tick_top()
+    xgrid = np.arange(1, M.shape[1]+1, xstep-1)
+    plt.xticks( np.arange(0, M.shape[1], xstep-1) + .5, xgrid )
+
+    # y axis
+    ygrid = np.arange(1, M.shape[0]+1, ystep-1)
+    plt.yticks( np.arange(0, M.shape[0], ystep-1) + .5, ygrid )
+
+    plt.savefig(namefile)
+
+    plt.clf()
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+# ____________________________________________________________________________________________
+#
+def incomplete_Cholesky(M, ma, mb, theta_CD):
+
+    D = np.zeros((ma,mb))
+    for lam in range(ma):
+        for sig in range(mb):
+            ii = sig + mb * lam
+            D[sig,lam] = M[ii,ii]
+
+    # find the maximum
+    val_max = np.amax(D)
+    ind_max = np.where(D == val_max)
+    sig_max = ind_max[0][0]
+    lam_max = ind_max[1][0]
+    ii_max  = sig_max + mb * lam_max
+    #print( sig_max, lam_max, D[sig_max,lam_max], val_max )
+
+    # define the initial resudual
+    mab  = ma * mb
+    R    = np.zeros((mab))
+    R[:] = M[:,ii_max]
+
+    m        = 0
+    L        = np.zeros((mab))
+    List_vec = []
+    while(val_max>theta_CD):
+
+        if(m>0):
+            # update the residual
+            for ii in range(mab):
+                sumii = 0
+                for i in range(m):
+                    sumii += List_vec[i][ii] * List_vec[i][ii_max]
+                R[ii] = M[ii,ii_max] - sumii
+            
+        # compute Cholesky vector
+        L = R / np.sqrt(val_max)
+        List_vec.append(L)
+
+        # update diagonals
+        for lam in range(ma):
+            for sig in range(mb):
+                ii = sig + mb * lam
+                D[sig,lam] = D[sig,lam] - L[ii]*L[ii]
+
+        m += 1
+  
+        # find the new maximum
+        val_max = np.amax(D)
+        ind_max = np.where(D == val_max)
+        sig_max = ind_max[0][0]
+        lam_max = ind_max[1][0]
+        ii_max  = sig_max + mb * lam_max
+    
+    return(m, List_vec)
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+
+# ____________________________________________________________________________________________
+#
+def err_p_estim(M, List_vec):
+
+    mM = M.shape[0]
+    mL = len(List_vec)
+
+    normM = np.linalg.norm(M)
+
+    L_CD = np.zeros((mM,mL))
+    for i in range(mL):
+        L_CD[:,i] = List_vec[i] 
+    print(" size of L_CD: {} MB\n".format( sys.getsizeof(L_CD) / 1024. ) )
+
+    err_p = 100. * np.linalg.norm( M - np.dot(L_CD, L_CD.T) ) / normM
+
+    return( L_CD, err_p , normM)
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+# ____________________________________________________________________________________________
+#
+def save_L_CD(List_vec, file_List):
+
+    with open(file_List, 'w') as the_file:
+        for i in range(List_vec.shape[0]):
+            for j in range(List_vec.shape[1]):
+                ff.write(" {:+e} \n".format(List_vec[i,j]))
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+# ____________________________________________________________________________________________________________________________________
+# ____________________________________________________________________________________________________________________________________
+#
+if __name__=="__main__":
+
+    t_beg = time.time()
+
+    print("")
+    print(" date and time = {} \n".format(datetime.now().strftime("%d/%m/%Y %H:%M:%S")))
+
+
+    EZFIO_name = "/home/aammar/qp2/src/svdwf/f2_work/f2_fci"
+    ezfio.set_file(EZFIO_name)
+
+    # ------------------------------------------------------------------------------------------------------
+    #                                2-e integrals in AO basis
+    # ------------------------------------------------------------------------------------------------------
+
+    ao_num  = ezfio.get_ao_basis_ao_num()
+    ao_num2 = ao_num * ao_num
+    print(" nb of AO = {} \n".format(ao_num))
+
+    ao_file = "/home/aammar/qp2/src/svdwf/f2_work/ao_2eCoulombIntegrals.txt"
+    J = read_AO_2eCoulomb() 
+    print(" size of J: {} MB ".format( sys.getsizeof(J) / 1024. ) )
+    print(" J is symmetric ? {} ".format(check_symmetric(J)) )
+
+    #plot_mat(J, ao_num, ao_num, 'J.pdf')
+  
+    # pivoted incomplete Cholesky decomposition
+    theta_CD_J = 1e-02
+    m_J, List_vec_J = incomplete_Cholesky(J, ao_num, ao_num, theta_CD_J)
+    print(" nb of L_CD vectors = {} for theta = {}".format(m_J,theta_CD_J))
+
+    # check error
+    L_CD_J, err_p_J, normJ = err_p_estim(J, List_vec_J)
+    print(" norm of J = {} \n".format(normJ))
+    print(" error estimation on J = {} % \n".format(err_p_J))
+
+    save_L_CD(L_CD_J, 'L_CD_J.txt')
+
+    #plot_mat(L_CD_J, 2, ao_num, 'L_CD_J.pdf')
+    # ------------------------------------------------------------------------------------------------------
+    # ------------------------------------------------------------------------------------------------------
+
+
+
+    print('\n \n \n')
+
+
+
+    # ------------------------------------------------------------------------------------------------------
+    #                                    < d_i d_j | T | d_k d_l >
+    # ------------------------------------------------------------------------------------------------------
+
+#    n_det_alpha = ezfio.get_spindeterminants_n_det_alpha()
+#    n_det_beta  = ezfio.get_spindeterminants_n_det_beta ()
+#    n_ab        = n_det_alpha * n_det_beta 
+#    print(" n_det_alpha = {}   ".format(n_det_alpha))
+#    print(" n_det_beta  = {} \n".format(n_det_beta ))
+#
+#    T = read_T() 
+#    print(" T is symmetric ? {} \n".format(check_symmetric(T)) )
+#
+#    plot_mat(T, 50, 50, 'T.pdf') 
+#
+#
+#    # pivoted incomplete Cholesky decomposition
+#    theta_CD_T = 1.5
+#    m_T, List_vec_T = incomplete_Cholesky(T, n_det_alpha, n_det_beta, theta_CD_T)
+#    print(" nb of L_CD vectors = {} for theta = {}".format(m_T,theta_CD_T))
+#
+#    # check error
+#    L_CD_T, err_p_T, normT = err_p_estim(T, List_vec_T)
+#    print(" norm of T = {} ".format(normT))
+#    print(" error estimation on T = {} % \n".format(err_p_T))
+#
+#    plot_mat(L_CD_T, 2, n_det_beta, 'L_CD_T.pdf')
+    # ------------------------------------------------------------------------------------------------------
+    # ------------------------------------------------------------------------------------------------------
+
+
+
+
+
+    print('\n \n \n')
+
+    
+    # ------------------------------------------------------------------------------------------------------
+    #                                    < d_i d_j | H | d_k d_l >
+    #                                             
+    #                            WARNING: this isn't semipositive definite
+    # ------------------------------------------------------------------------------------------------------
+#
+#    # get H_det
+#    n_det_alpha = ezfio.get_spindeterminants_n_det_alpha()
+#    n_det_beta  = ezfio.get_spindeterminants_n_det_beta ()
+#    n_ab        = n_det_alpha * n_det_beta 
+#    print(" n_det_alpha = {}   ".format(n_det_alpha))
+#    print(" n_det_beta  = {} \n".format(n_det_beta ))
+#
+#    H_det = read_H_det() 
+#    print(" size of H_det: {} MB ".format( sys.getsizeof(H_det) / 1024. ) )
+#    print(" H_det is symmetric ? {} \n".format(check_symmetric(H_det)) )
+#
+#    # plot H_det
+#    H_det = H_det + 1e-15
+#    plot_mat(H_det, 50, 50, 'H_det.pdf') 
+#
+#
+#    # pivoted incomplete Cholesky decomposition
+#    theta_CD_H_det = 1e-02 
+#    m_H_det, List_vec_H_det = incomplete_Cholesky(H_det, n_det_alpha, n_det_beta, theta_CD_H_det)
+#    print(" nb of L_CD_H_det vectors = {} for a precision of {}".format(m_H_det,theta_CD_H_det))
+#    #print(" size of L_CD_H_det: {} MB\n".format( sys.getsizeof(List_vec_H_det) / 1024. ) )
+#
+#    # check error
+#    L_CD_H_det, err_p_H_det, normH_det = err_p_estim(H_det, List_vec_H_det)
+#    print(" norm of H_det = {} \n".format(normH_det))
+#    print(" error estimation on H_det = {} % \n".format(err_p_H_det))
+#
+#    plot_mat(L_CD_H_det, 2, n_det_beta, 'L_CD_H_det.pdf')
+    # ------------------------------------------------------------------------------------------------------
+    # ------------------------------------------------------------------------------------------------------
+
+
+
+    print('\n\n')
+    t_end = time.time()
+    print(' end after {} min'.format((t_end-t_beg)/60.))
+# ____________________________________________________________________________________________________________________________________
+# ____________________________________________________________________________________________________________________________________
+# ____________________________________________________________________________________________________________________________________

devel/svdwf/FSVD_trunc.irp.f

@@ -1,14 +1,18 @@
 
 program FSVD_trunc
-  implicit none
+
   BEGIN_DOC
-  ! study precision variation with truncated SVD
+  ! perform a Full SVD
+  ! then truncate if you want
   END_DOC
+
+  implicit none
+
   read_wf = .True.
   TOUCH read_wf
-  ! !!!
+
   call run()
-  ! !!!
+
 end
 
 
@@ -18,9 +22,16 @@ subroutine run
 
   integer                       :: mm, nn, i_state, low_rank, lrank_min, lrank_max
   integer                       :: i, j, k, l
+
   double precision              :: norm_psi, err_verif, err_tmp
+
   double precision, allocatable :: U_FSVD(:,:), D_FSVD(:), Vt_FSVD(:,:), A_FSVD(:,:)
   double precision, allocatable :: Uezfio(:,:,:), Dezfio(:,:), Vezfio(:,:,:)
+  double precision, allocatable :: US(:,:), A_TSVD(:,:)
+
+  double precision              :: t0, t1, t2
+ 
+  call CPU_TIME(t0)
 
   i_state = 1
   mm      = n_det_alpha_unique
@@ -42,28 +53,68 @@ subroutine run
 
   call svd_s( A_FSVD, size(A_FSVD,1), U_FSVD, size(U_FSVD,1), D_FSVD, Vt_FSVD, size(Vt_FSVD,1), mm, nn)
   print *, ' --- Full SVD: ok --- '
+  call CPU_TIME(t1)
+  print *, (t1-t0)/60.d0, 'min'
 
-  !lrank_min = 100
-  !lrank_max = nn
-  !do low_rank = lrank_min, lrank_max, 1
-  !  err_verif = 0.d0
-  !  do j = 1, nn
-  !    do i = 1, mm
-  !      err_tmp = 0.d0
-  !      do l = 1, low_rank
-  !        err_tmp = err_tmp + D_FSVD(l) * U_FSVD(i,l) * Vt_FSVD(l,j)
-  !      enddo
-  !      err_verif = err_verif + (A_FSVD(i,j)-err_tmp) * (A_FSVD(i,j)-err_tmp) 
-  !    enddo
-  !  enddo
-  !  print*, ' low rank      = ', low_rank
-  !  print*, ' err verif (%) = ', 100.d0 * dsqrt(err_verif/norm_psi)
-  !enddo
 
-  ! ------------------------------------------------------------------------------------------------
-  !                           set to EZFIO for a fixed low rank
+  ! ----------------------------------------------------------------------
+  !                              check error
+  ! ----------------------------------------------------------------------
 
   low_rank = min(mm,nn)
+
+  !low_rank = 45
+  !low_rank = 30
+  !low_rank = 15
+
+  ! CO_old
+  !low_rank = 51
+  !low_rank = 144
+  ! CO_old
+  !low_rank = 133
+
+  !low_rank = 36
+  !low_rank = 18
+  !low_rank = 9
+  !low_rank = 1
+
+  ! US = U x SV :
+  allocate( US(mm,low_rank) )
+  US(:,:) = 0.d0
+  do i = 1, mm
+    do l = 1, low_rank
+      US(i,l) = U_FSVD(i,l) * D_FSVD(l)
+    enddo
+  enddo
+
+  ! A_TSVD = US x Vt_FSVD
+  allocate( A_TSVD(mm,nn) )
+  A_TSVD(:,:) = 0.d0
+  call dgemm( 'N', 'N', mm, nn, low_rank, 1.d0 &
+                , US     , size(US     ,1)     &
+                , Vt_FSVD, size(Vt_FSVD,1)     &
+                , 0.d0, A_TSVD, size(A_TSVD,1) )
+  deallocatE(US)
+
+  ! |A_FSVD-A_TSVD|
+  err_verif = 0.d0
+  do j = 1, nn
+    do i = 1, mm
+      err_tmp   = A_FSVD(i,j) - A_TSVD(i,j)
+      err_verif = err_verif + err_tmp * err_tmp
+    enddo
+  enddo
+  print*, ' rank          = ', low_rank
+  print*, ' err verif (%) = ', 100.d0 * dsqrt(err_verif/norm_psi)
+
+  deallocate( A_FSVD , A_TSVD )
+  ! ----------------------------------------------------------------------
+
+
+  ! ----------------------------------------------------------------------
+  !                           set to EZFIO for a fixed low rank
+  ! ----------------------------------------------------------------------
+
   allocate( Uezfio(mm,low_rank,1), Dezfio(low_rank,1), Vezfio(nn,low_rank,1))
 
   do l = 1, low_rank
@@ -76,22 +127,27 @@ subroutine run
     enddo
   enddo
 
-  !call ezfio_set_spindeterminants_n_det(N_det)
-  !call ezfio_set_spindeterminants_n_states(N_states)
-  !call ezfio_set_spindeterminants_n_det_alpha(n_det_alpha_unique)
-  !call ezfio_set_spindeterminants_n_det_beta(n_det_beta_unique)
-  !call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows)
-  !call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns)
-  !call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_bilinear_matrix_values)
+  deallocate( U_FSVD, D_FSVD, Vt_FSVD )
+
+  call ezfio_set_spindeterminants_n_det(N_det)
+  call ezfio_set_spindeterminants_n_states(N_states)
+  call ezfio_set_spindeterminants_n_det_alpha(n_det_alpha_unique)
+  call ezfio_set_spindeterminants_n_det_beta(n_det_beta_unique)
+  call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows)
+  call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns)
+  call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_bilinear_matrix_values)
 
   call ezfio_set_spindeterminants_n_svd_coefs(low_rank)
   call ezfio_set_spindeterminants_psi_svd_alpha(Uezfio)
   call ezfio_set_spindeterminants_psi_svd_beta(Vezfio )
   call ezfio_set_spindeterminants_psi_svd_coefs(Dezfio)
-
-  ! ------------------------------------------------------------------------------------------------
-
   deallocate( Uezfio, Dezfio, Vezfio )
-  deallocate( U_FSVD, D_FSVD, Vt_FSVD )
+  ! ----------------------------------------------------------------------
+
+
+  call CPU_TIME(t2)
+  print *, ''
+  print *, ' end after'
+  print *, (t2-t0)/60.d0, 'min'
 
 end

devel/svdwf/RSVD_ijHkl_det.irp.f

@@ -0,0 +1,311 @@
+program RSVD_ijHkl_det
+
+  BEGIN_DOC
+  !
+  ! decompose < di dj | H | dk dl > by a RSVD:
+  !
+  ! H_{ik jl} = < di dj | H | dk dl >
+  !           = \sum_{s=1}^{n_svd} U_{ik s} V_{jl s}
+  !           = \sum_{s=1}^{n_svd} U_{ik s} U_{jl s}
+  !
+  ! where n_svd << min( NaxNa , NbxNb )
+  !
+  END_DOC
+  
+  read_wf = .true.
+  TOUCH read_wf
+
+  call run()
+
+end 
+
+  
+
+
+subroutine run()
+
+  implicit none
+
+  integer(bit_kind)             :: det1(N_int,2), det2(N_int,2)
+  integer                       :: degree, i_state
+  double precision              :: h12
+
+  integer*8                     :: dim_Hdet
+  integer*8,        allocatable :: Hdet_ik(:), Hdet_jl(:)
+  double precision, allocatable :: Hdet_v(:)
+
+  integer                       :: dim_U , dim_V, dim_RSVD
+
+  double precision              :: t_beg, t_end
+
+  call wall_time(t_beg)
+
+  i_state = 1
+  det1(:,1) = psi_det_alpha_unique(:,1)
+  det2(:,1) = psi_det_alpha_unique(:,1)
+  det1(:,2) = psi_det_beta_unique(:,1)
+  det2(:,2) = psi_det_beta_unique(:,1)
+  call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
+  call get_excitation_degree(det1,det2,degree,N_int)
+  call i_H_j(det1, det2, N_int, h12)
+
+
+  ! sparse representation of < di dj | H | dk dl >
+  !dim_Hdet = 7486379362 
+  dim_Hdet = 1000000
+  allocate( Hdet_ik(dim_Hdet), Hdet_jl(dim_Hdet), Hdet_v(dim_Hdet) )
+  call const_ij_hdet_kl_sparse(dim_hdet, hdet_ik, hdet_jl, hdet_v)
+ 
+
+  ! decompose Hdet by a Randomized SVD
+  dim_U    = n_det_alpha_unique * n_det_alpha_unique
+  dim_V    = n_det_beta_unique  * n_det_beta_unique
+  dim_RSVD = min(dim_U, dim_V)
+  dim_RSVD = min(5000, dim_RSVD)
+
+  call perform_RSVD(dim_U, dim_V, dim_RSVD, dim_Hdet, Hdet_ik, Hdet_jl, Hdet_v)
+  deallocate( Hdet_ik, Hdet_jl, Hdet_v )
+
+  call wall_time(t_end)
+  print *, ' end after (min)', (t_end-t_beg)/60.d0
+ 
+end 
+! _________________________________________________________________________________________________
+! _________________________________________________________________________________________________
+! _________________________________________________________________________________________________
+
+
+
+
+
+
+! _________________________________________________________________________________________________
+!
+subroutine const_ij_Hdet_kl_sparse(dim_Hdet, Hdet_ik, Hdet_jl, Hdet_v)
+
+  implicit none
+
+  integer*8,         intent(in) :: dim_Hdet
+
+  integer*8,        intent(out) :: Hdet_ik(dim_Hdet), Hdet_jl(dim_Hdet)
+  double precision, intent(out) :: Hdet_v(dim_Hdet)
+
+  integer(bit_kind)             :: det1(N_int,2), det2(N_int,2)
+  integer                       :: degree
+
+  integer                       :: na, nb, i, j, k, l, ii
+  double precision              :: h12
+
+  double precision              :: t1, t2
+
+  print *, ""
+  print *, " start const_ij_Hdet_kl_sparse"
+  call wall_time(t1)
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  ii = 0
+ !$OMP PARALLEL DEFAULT(NONE)                                          &
+ !$OMP          PRIVATE(i,j,k,l,ii,h12,det1,det2,degree)               &
+ !$OMP          SHARED(na,nb,psi_det_alpha_unique,psi_det_beta_unique, &
+ !$OMP                 N_int,Hdet_ik,Hdet_jl,Hdet_v)
+ !$OMP DO
+  do l = 1, nb
+    det2(:,2) = psi_det_beta_unique(:,l)
+    do j = 1, nb
+      det1(:,2) = psi_det_beta_unique(:,j)
+
+      call get_excitation_degree_spin(det1(1,2),det2(1,2),degree,N_int)
+      if(degree .gt. 2) cycle
+
+      do k = 1, na
+        det2(:,1) = psi_det_alpha_unique(:,k)
+        do i = 1, na
+          det1(:,1) = psi_det_alpha_unique(:,i)
+
+          call get_excitation_degree(det1,det2,degree,N_int)
+          if(degree .gt. 2) cycle
+
+          call i_H_j(det1, det2, N_int, h12)
+          if(dabs(h12) .le. (1d-15)) cycle
+
+          ii          = ii + 1
+          Hdet_ik(ii) = (i-1)*na + k
+          Hdet_jl(ii) = (j-1)*na + l
+          Hdet_v (ii) = h12
+        enddo
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+  call wall_time(t2)
+  print *, " end const_ij_Hdet_kl_sparse after (min) ", (t2-t1)/60.
+  print *, ""
+
+  if( ii .ne. dim_Hdet) then
+    print*, ' error in const_ij_Hdet_kl_sparse'
+    print*, ' dim supposed = ', dim_Hdet
+    print*, ' dim foundedi = ', ii
+    stop
+  end if
+
+  return
+end subroutine const_ij_Hdet_kl_sparse
+! _________________________________________________________________________________________________
+! _________________________________________________________________________________________________
+
+
+
+
+
+! _________________________________________________________________________________________________
+!
+subroutine perform_RSVD(dim_U, dim_V, dim_RSVD, dim_Hdet, Hdet_ik, Hdet_jl, Hdet_v)
+
+  include 'constants.include.F'
+
+  implicit none
+
+  integer,          intent(in)  :: dim_U, dim_V, dim_RSVD
+  integer*8,        intent(in)  :: dim_Hdet
+  integer*8,        intent(in)  :: Hdet_ik(dim_Hdet), Hdet_jl(dim_Hdet)
+  double precision, intent(in)  :: Hdet_v(dim_Hdet)
+
+  integer                       :: na, nb
+  integer                       :: iter, iter_max
+  integer                       :: ii, rr, ik, jl
+  double precision, allocatable :: GR(:,:)
+  double precision, allocatable :: Z(:,:), P(:,:), Yt(:,:), UYt(:,:)
+  double precision, allocatable :: U(:,:), V(:,:), D(:)
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  ! Z = Hdet x G
+  ! G: random gauss dist
+  allocate( Z(dim_U,dim_RSVD) )
+  Z(:,:) = 0
+ !$OMP PARALLEL DEFAULT(NONE) PRIVATE(ii, rr, ik, GR)        &
+ !$OMP          SHARED(dim_Hdet, dim_RSVD, Z, Hdet_ik, Hdet_v)
+  allocate( GR(dim_Hdet,2) )
+ !$OMP DO
+  do rr = 1, dim_RSVD
+   call random_number(GR)
+   GR(:,1) = dsqrt(-2.d0*dlog(GR(:,1)))
+   GR(:,1) = GR(:,1) * dcos(dtwo_pi*GR(:,2))
+   do ii = 1, dim_Hdet
+     ik       = Hdet_ik(ii)
+     !jl       = Hdet_jl(ii)
+     Z(ik,rr) = Z(ik,rr) + Hdet_v(ii) * GR(ii,1)
+   enddo
+  enddo
+ !$OMP END DO
+  deallocate(GR)
+ !$OMP END PARALLEL
+
+
+  ! parameter
+  iter_max = 10
+  allocate( P(dim_V,dim_RSVD) )
+  ! ------------------------------------------------------------------------------------------
+  ! Power iterations
+  !
+  do iter = 1, iter_max
+
+    print *, ' power iteration ', iter, '/', iter_max
+
+ !$OMP PARALLEL DEFAULT(NONE) PRIVATE(ii, rr, ik, jl)                    &
+ !$OMP          SHARED(dim_Hdet, dim_RSVD, Z, P, Hdet_ik, Hdet_jl, Hdet_v)
+
+ !$OMP DO
+    ! P = Hdet.T x Z
+    do rr = 1, dim_RSVD
+      P(:,rr) = 0.d0
+      do ii = 1, dim_Hdet
+        ik       = Hdet_ik(ii)
+        jl       = Hdet_jl(ii)
+        P(jl,rr) = P(jl,rr) + Hdet_v(ii) * Z(ik,rr)
+      enddo
+    enddo
+ !$OMP END DO
+
+ !$OMP BARRIER
+
+ !$OMP DO
+    do rr = 1, dim_RSVD
+      Z(:,rr) = 0.d0
+      do ii = 1, dim_Hdet
+        ik       = Hdet_ik(ii)
+        jl       = Hdet_jl(ii)
+        Z(ik,rr) = Z(ik,rr) + Hdet_v(ii) * P(jl,rr)
+      enddo
+    enddo
+ !$OMP END DO
+
+ !$OMP END PARALLEL
+
+    call ortho_qr(Z, size(Z,1), dim_U, dim_RSVD)
+
+  enddo
+  !
+  ! ------------------------------------------------------------------------------------------
+
+  ! Y  = Z.T x Hdet
+  ! Yt = Hdet.T x Z
+  allocate( Yt(dim_V,dim_RSVD) )
+ !$OMP PARALLEL DEFAULT(NONE) PRIVATE(ii, rr, ik, jl)                     &
+ !$OMP          SHARED(dim_Hdet, dim_RSVD, Z, Yt, Hdet_ik, Hdet_jl, Hdet_v)
+ !$OMP DO
+  do rr = 1, dim_RSVD
+    Yt(:,rr) = 0.d0
+    do ii = 1, dim_Hdet
+      ik       = Hdet_ik(ii)
+      jl       = Hdet_jl(ii)
+      Yt(jl,rr) = Yt(jl,rr) + Z(ik,rr) * Hdet_v(ii)
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+  ! Y  = U x D x Vt 
+  ! Yt = V x D x Ut 
+  allocate( D(dim_RSVD), V(dim_V,dim_RSVD), UYt(dim_RSVD,dim_RSVD) )
+  call svd(Yt, size(Yt,1), V, size(V,1), D, UYt, size(UYt,1), dim_V, dim_RSVD)
+  deallocate( Yt )
+
+  ! U = Z x UY
+  allocate( U(dim_U,dim_RSVD) )
+  call dgemm('N', 'T', dim_U, dim_RSVD, dim_RSVD, 1.d0, Z, size(Z,1), UYt, size(UYt,1), 0.d0, U, size(U,1))
+  deallocate( UYt, Z )
+
+  open(unit=41, file='u_det.txt', action='write')
+    do rr = 1, dim_RSVD
+      do ii = 1, dim_U
+        write(41,*) U(ii,rr)
+      enddo 
+    enddo 
+  close(41)
+
+  ! v = u because H is symmetric
+  !open(unit=41, file='v_det.txt', action='write')
+  !  do rr = 1, dim_RSVD
+  !    do ii = 1, dim_V
+  !      write(41,*) V(ii,rr)
+  !    enddo 
+  !  enddo 
+  !close(41)
+
+  open(unit=41, file='d_det.txt', action='write')
+    do rr = 1, dim_RSVD
+      write(41,*) D(rr), sum( D(1:rr)**2 )
+    enddo 
+  close(41)
+
+  deallocate( U, D, V )
+
+end subroutine perform_RSVD
+! _________________________________________________________________________________________________
+! _________________________________________________________________________________________________

devel/svdwf/SQ_klHkl_v1.irp.f

@@ -0,0 +1,511 @@
+program SQ_klHkl_v1
+
+  implicit none
+
+  BEGIN_DOC
+  ! perturbative approach to build psi_postsvd
+  END_DOC
+
+  read_wf = .True.
+  TOUCH read_wf
+
+  PROVIDE N_int
+
+  call run()
+end
+
+
+subroutine run
+
+  USE OMP_LIB
+  USE bitmasks
+
+  implicit none
+
+  integer(bit_kind)             :: det1(N_int,2), det2(N_int,2)
+  integer                       :: degree, i_state
+
+  integer                       :: i, j, k, l, m, n
+  double precision              :: x, y, h12
+
+  double precision, allocatable :: Uref(:,:), Dref(:), Vtref(:,:), Aref(:,:), Vref(:,:)
+
+  integer                       :: rank_max
+  double precision              :: E0, overlop, Ept2
+  double precision, allocatable :: H0(:,:)
+  double precision, allocatable :: eigvec0(:,:), eigval0(:), coeff_psi(:), coeff_tmp(:)
+
+  integer                       :: ii, ia, ib
+  double precision, allocatable :: Hdiag(:), Hkl_save(:,:), Hkl_1d(:), Hkl_tmp(:,:), Hdiag_tmp(:)
+
+  integer                       :: na_new, nb_new, ind_new, ind_gs
+  double precision              :: ctmp, coeff_new
+  double precision, allocatable :: epsil(:), epsil_energ(:), check_ov(:)
+
+  double precision, allocatable :: Uezfio(:,:,:), Dezfio(:,:), Vezfio(:,:,:)
+
+  integer                       :: ibeg_alpha, ibeg_beta, iend_alpha, iend_beta
+  integer                       :: n_toselect, na_max, nb_max
+  integer,          allocatable :: numalpha_toselect(:), numbeta_toselect(:)
+
+  double precision              :: t_beg, t_end, ti, tf
+  integer                       :: nb_taches
+
+  !$OMP PARALLEL
+  nb_taches = OMP_GET_NUM_THREADS()
+  !$OMP END PARALLEL
+
+  call wall_time(ti)
+
+  i_state = 1
+
+  det1(:,1) = psi_det_alpha_unique(:,1)
+  det2(:,1) = psi_det_alpha_unique(:,1)
+  det1(:,2) = psi_det_beta_unique(:,1)
+  det2(:,2) = psi_det_beta_unique(:,1)
+  call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
+  call get_excitation_degree(det1,det2,degree,N_int)
+  call i_H_j(det1, det2, N_int, h12)
+
+  ! ---------------------------------------------------------------------------------------
+  !                      construct the initial CISD matrix
+
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+  print *, ' CISD matrix:', n_det_alpha_unique,'x',n_det_beta_unique
+  print *, ' N det      :', N_det
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+
+  allocate( Aref(n_det_alpha_unique,n_det_beta_unique) )
+  Aref(:,:) = 0.d0
+  do k = 1, N_det
+    i         = psi_bilinear_matrix_rows(k)
+    j         = psi_bilinear_matrix_columns(k)
+    Aref(i,j) = psi_bilinear_matrix_values(k,i_state)
+  enddo
+
+  !
+  ! ---------------------------------------------------------------------------------------
+
+
+
+  ! ---------------------------------------------------------------------------------------
+  !                                  perform a Full SVD
+
+  allocate( Uref(n_det_alpha_unique,n_det_alpha_unique)     )
+  allocate( Dref(min(n_det_alpha_unique,n_det_beta_unique)) )
+  allocate( Vtref(n_det_beta_unique,n_det_beta_unique)      )
+
+  call wall_time(t_beg)
+  call svd_s(Aref, size(Aref,1), Uref, size(Uref,1), Dref, Vtref &
+              , size(Vtref,1), n_det_alpha_unique, n_det_beta_unique)
+  call wall_time(t_end)
+  print *, " SVD is performed after (min)", (t_end-t_beg)/60.
+
+  deallocate( Aref , Dref )
+
+  allocate( Vref(n_det_beta_unique,n_det_beta_unique) )
+  do l = 1, n_det_beta_unique
+    do i = 1, n_det_beta_unique
+      Vref(i,l) = Vtref(l,i)
+    enddo
+  enddo
+  deallocate( Vtref )
+
+  !
+  ! ---------------------------------------------------------------------------------------
+
+
+
+  ! ---------------------------------------------------------------------------------------
+  !                              numerote | k l > toselect
+
+  ibeg_alpha = 1
+  iend_alpha = n_det_alpha_unique
+  na_max     = iend_alpha - ibeg_alpha + 1
+
+  ibeg_beta = 1
+  iend_beta = n_det_beta_unique
+  nb_max    = iend_beta - ibeg_beta + 1
+
+  n_toselect = na_max * nb_max
+
+  print *, ' na_max      = ', na_max
+  print *, ' nb_max      = ', nb_max
+  print *, ' n_toselect  = ', n_toselect
+  
+  allocate( numalpha_toselect(n_toselect) , numbeta_toselect(n_toselect) )
+  k = 0
+  do i = ibeg_alpha, iend_alpha
+    do j = ibeg_beta, iend_beta
+      k = k + 1
+      numalpha_toselect(k) = i
+      numbeta_toselect (k) = j 
+    enddo
+  enddo
+  if( k.ne.n_toselect ) then
+    print *, " error in numbering"
+    stop
+  endif
+
+  !
+  ! ---------------------------------------------------------------------------------------
+
+  double precision, allocatable :: A_ik(:,:), B_jl(:,:), T(:,:,:,:)
+  allocate( A_ik(n_det_alpha_unique,n_det_alpha_unique) , B_jl(n_det_beta_unique,n_det_beta_unique) )
+  allocate( T(n_det_alpha_unique,n_det_alpha_unique,n_det_beta_unique,n_det_beta_unique ) )
+  call const_AB(A_ik, B_jl)
+  call const_2b(T)
+
+  allocate( Hdiag(n_toselect) )
+  call const_Hdiag(n_toselect, Uref, Vref, numalpha_toselect, numbeta_toselect, A_ik, B_jl, T, Hdiag)
+
+  deallocate( A_ik, B_jl, T )
+
+  open(UNIT=11, FILE="SQ_klHkl_v1.dat", ACTION="WRITE")
+    do i = 1, n_toselect
+      write(11, '(2(I5,2X), 5X, E15.7)') numalpha_toselect(i), numbeta_toselect(i), Hdiag(i)
+    enddo
+  close(11)
+
+  deallocate( Hdiag )
+  deallocate( Uref, Vref )
+  deallocate( numalpha_toselect, numbeta_toselect )
+
+  call wall_time(tf)
+
+  print *, ' ___________________________________________________________________'
+  print *, ' '
+  !print *, " Execution avec ", nb_taches, " threads"
+  print *, " Execution avec 1 threads"
+  print *, " total elapsed time (min) = ", (tf-ti)/60.d0
+  print *, ' ___________________________________________________________________'
+
+
+end
+
+
+
+  !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!
+  !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---! 
+  ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+
+  !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!
+  !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---! 
+  ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+
+  !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!
+  !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---! 
+  ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+
+  !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!
+  !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---! 
+  ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+
+
+subroutine const_AB(A_ik, B_jl)
+
+  USE bitmasks
+  implicit none
+
+  ! see one_e_dm_mo_alpha & one_e_dm_mo_beta in determinants/density_matrix.irp.f
+
+  double precision, intent(out) :: A_ik(n_det_alpha_unique,n_det_alpha_unique)
+  double precision, intent(out) :: B_jl(n_det_beta_unique ,n_det_beta_unique )
+
+  integer                       :: na, nb
+  integer                       :: i, k, j, l, e
+
+  integer(bit_kind)             :: deti(N_int), detk(N_int), detj(N_int), detl(N_int)
+  double precision              :: phase
+  integer                       :: degree, h1, h2, p1, p2
+  integer                       :: exc(0:2,2)
+
+  integer                       :: list(N_int*bit_kind_size), n_elements
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+  
+  A_ik(:,:) = 0.d0
+  B_jl(:,:) = 0.d0
+ 
+  ! -----------------------------------------------------------------------------------------------------------
+  !                                                 Diagonal part
+  ! -----------------------------------------------------------------------------------------------------------
+
+  do i = 1, na
+    deti(1:N_int) = psi_det_alpha_unique(1:N_int,i)
+    list = 0
+    call bitstring_to_list(deti, list, n_elements, N_int)
+    do e = 1, elec_alpha_num
+      A_ik(i,i) += mo_one_e_integrals(list(e),list(e))
+    enddo
+  enddo
+
+  do j = 1, nb
+    detj(1:N_int) = psi_det_beta_unique(1:N_int,j)
+    list = 0
+    call bitstring_to_list(detj, list, n_elements, N_int)
+    do e = 1, elec_beta_num
+      B_jl(j,j) += mo_one_e_integrals(list(e),list(e))
+    enddo
+  enddo
+  ! -----------------------------------------------------------------------------------------------------------
+  ! -----------------------------------------------------------------------------------------------------------
+
+
+
+  ! -----------------------------------------------------------------------------------------------------------
+  !                                                degree = 1
+  ! -----------------------------------------------------------------------------------------------------------
+
+  do i = 1, na
+    deti(1:N_int) = psi_det_alpha_unique(1:N_int,i)
+    list = 0
+    call bitstring_to_list(deti, list, n_elements, N_int)
+    do k = 1, na
+      detk(1:N_int) = psi_det_alpha_unique(1:N_int,k)
+      call get_excitation_degree_spin(deti, detk, degree, N_int)
+      if(degree .eq. 1) then
+        exc = 0
+        call get_single_excitation_spin(deti, detk, exc, phase, N_int)
+        call decode_exc_spin(exc, h1, p1, h2, p2)
+        A_ik(i,k) += phase * mo_one_e_integrals(h1,p1)
+        !A_ik(i,k) += phase * mo_one_e_integrals(p1,h1)
+      endif
+    enddo
+  enddo
+
+  do j = 1, nb
+    detj(1:N_int) = psi_det_beta_unique(1:N_int,j)
+    list = 0
+    call bitstring_to_list(detj, list, n_elements, N_int)
+    do l = 1, nb
+      detl(1:N_int) = psi_det_beta_unique(1:N_int,l)
+      call get_excitation_degree_spin(detj, detl, degree, N_int)
+      if(degree .eq. 1) then
+        exc = 0
+        call get_single_excitation_spin(detj, detl, exc, phase, N_int)
+        call decode_exc_spin(exc, h1, p1, h2, p2)
+        B_jl(j,l) += phase * mo_one_e_integrals(h1,p1)
+        !B_jl(j,l) += phase * mo_one_e_integrals(p1,h1)
+      endif
+    enddo
+  enddo
+  ! -----------------------------------------------------------------------------------------------------------
+  ! -----------------------------------------------------------------------------------------------------------
+
+  return
+end subroutine const_AB
+
+
+
+
+
+subroutine const_2b(T)
+
+  USE bitmasks
+  implicit none
+
+  double precision, external    :: get_two_e_integral
+
+  double precision, intent(out) :: T(n_det_alpha_unique,n_det_alpha_unique,n_det_beta_unique,n_det_beta_unique )
+
+  integer                       :: na, nb
+  integer                       :: i, k, j, l
+
+  integer(bit_kind)             :: psi_ij(N_int,2), psi_kl(N_int,2)
+  double precision              :: phase
+  integer                       :: degree, h1, h2, p1, p2, s1, s2, e1, e2
+  integer                       :: ii, jj
+  integer                       :: exc(0:2,2,2)
+
+  integer                       :: occ(N_int*bit_kind_size,2), n_occ_alpha
+
+  double precision              :: two_body_fact
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+  
+  T(:,:,:,:) = 0.d0
+
+  ! -----------------------------------------------------------------------------------------------------------------
+  do i = 1, na
+    psi_ij(1:N_int,1) = psi_det_alpha_unique(1:N_int,i)
+    do j = 1, nb
+      psi_ij(1:N_int,2) = psi_det_beta_unique(1:N_int,j)
+
+      call bitstring_to_list(psi_ij(1,1), occ(1,1), n_occ_alpha, N_int)
+      call bitstring_to_list(psi_ij(1,2), occ(1,2), n_occ_alpha, N_int)
+
+      do k = 1, na
+        psi_kl(1:N_int,1) = psi_det_alpha_unique(1:N_int,k)
+        do l = 1, nb
+          psi_kl(1:N_int,2) = psi_det_beta_unique(1:N_int,l)
+
+          call get_excitation_degree(psi_ij, psi_kl, degree, N_int)
+
+          two_body_fact = 0.d0
+
+          if(degree .eq. 2) then
+
+            call get_double_excitation(psi_ij, psi_kl, exc, phase, N_int)
+            call decode_exc(exc, degree, h1, p1, h2, p2, s1, s2)
+
+            select case(s1+s2)
+              case(2,4)
+                two_body_fact += phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
+                two_body_fact -= phase * get_two_e_integral(h1, h2, p2, p1, mo_integrals_map)
+              case(3) 
+                two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
+                two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
+            end select
+
+          else if(degree .eq. 1) then
+
+            call get_single_excitation(psi_ij, psi_kl, exc, phase, N_int)
+            call decode_exc(exc, degree, h1, p1, h2, p2, s1, s2)
+
+            select case(s1)
+              case(1)
+                do ii = 1, elec_alpha_num
+                  p2 = occ(ii,1)
+                  h2 = p2
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map) 
+                  two_body_fact -= 0.5d0 * phase * get_two_e_integral(h1, h2, p2, p1, mo_integrals_map) 
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map) 
+                  two_body_fact -= 0.5d0 * phase * get_two_e_integral(h2, h1, p1, p2, mo_integrals_map)
+                enddo
+                do ii = 1, elec_beta_num
+                  p2 = occ(ii,2)
+                  h2 = p2
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map) 
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
+                enddo
+              case(2)
+                do ii = 1, elec_alpha_num
+                  p2 = occ(ii,1)
+                  h2 = p2
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
+                enddo
+                do ii = 1, elec_beta_num
+                  p2 = occ(ii,2)
+                  h2 = p2
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map) 
+                  two_body_fact -= 0.5d0 * phase * get_two_e_integral(h1, h2, p2, p1, mo_integrals_map) 
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map) 
+                  two_body_fact -= 0.5d0 * phase * get_two_e_integral(h2, h1, p1, p2, mo_integrals_map) 
+                enddo
+            end select
+
+          else if(degree .eq. 0) then
+
+            do ii = 1, elec_alpha_num
+              e1 = occ(ii,1)
+              do jj = 1, elec_alpha_num
+                e2 = occ(jj,1)
+                two_body_fact += 0.5d0 * get_two_e_integral(e1, e2, e1, e2, mo_integrals_map)
+                two_body_fact -= 0.5d0 * get_two_e_integral(e1, e2, e2, e1, mo_integrals_map)
+              enddo
+              do jj = 1, elec_beta_num
+                e2 = occ(jj,2)
+                two_body_fact += 0.5d0 * get_two_e_integral(e1, e2, e1, e2, mo_integrals_map)
+                two_body_fact += 0.5d0 * get_two_e_integral(e2, e1, e2, e1, mo_integrals_map)
+              enddo
+            enddo
+            do ii = 1, elec_beta_num
+              e1 = occ(ii,2)
+              do jj = 1, elec_beta_num
+                e2 = occ(jj,2)
+                two_body_fact += 0.5d0 * get_two_e_integral(e1, e2, e1, e2, mo_integrals_map)
+                two_body_fact -= 0.5d0 * get_two_e_integral(e1, e2, e2, e1, mo_integrals_map)
+              enddo
+            enddo
+
+          end if
+
+          T(i,k,j,l) = two_body_fact
+        enddo
+      enddo
+    enddo
+  enddo
+  ! -----------------------------------------------------------------------------------------------------------------
+
+  return
+end subroutine const_2b
+
+
+
+
+
+
+
+
+
+
+
+subroutine const_Hdiag(n_toselect, Uref, Vref, numalpha_toselect, numbeta_toselect &
+                      , A_ik, B_jl, T, Hdiag)
+
+  implicit none
+
+  integer, intent(in)           :: n_toselect
+  integer, intent(in)           :: numalpha_toselect(n_toselect), numbeta_toselect(n_toselect)
+  double precision, intent(in)  :: Uref(n_det_alpha_unique,n_det_alpha_unique)
+  double precision, intent(in)  :: Vref(n_det_beta_unique ,n_det_beta_unique)
+  double precision, intent(in)  :: A_ik(n_det_alpha_unique,n_det_alpha_unique)
+  double precision, intent(in)  :: B_jl(n_det_beta_unique ,n_det_beta_unique )
+  double precision, intent(in)  :: T(n_det_alpha_unique,n_det_alpha_unique,n_det_beta_unique,n_det_beta_unique )
+  double precision, intent(out) :: Hdiag(n_toselect)
+
+  integer                       :: na, nb
+  integer                       :: i, j, k, l, ii, jj, n
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique 
+
+  Hdiag(:) = 0.d0
+  do n = 1, n_toselect
+    ii = numalpha_toselect(n)
+    jj = numbeta_toselect (n)
+
+    do i = 1, na
+      do k = 1, na
+        Hdiag(n) += Uref(i,ii) * Uref(k,ii) * A_ik(i,k) 
+      enddo
+    enddo
+
+    do j = 1, nb
+      do l = 1, nb
+        Hdiag(n) += Vref(j,jj) * Vref(l,jj) * B_jl(j,l)
+      enddo
+    enddo
+
+    do i = 1, na
+      do k = 1, na
+        do j = 1, nb
+          do l = 1, nb
+            Hdiag(n) += Uref(i,ii) * Uref(k,ii) * Vref(j,jj) * Vref(l,jj) * T(i,k,j,l)
+          enddo
+        enddo
+      enddo
+    enddo
+
+  enddo
+
+
+  return
+end subroutine const_Hdiag
+
+
+
+
+

devel/svdwf/SVD.slurm

@@ -0,0 +1,24 @@
+#!/bin/bash
+#
+#SBATCH --job-name=SLURM_h2o_631g_SVD
+#SBATCH --output=SLURM_h2o_631g_SVD.out
+#
+#SBATCH --mail-type=ALL
+#SBATCH --mail-user=aammar@irsamc.ups-tlse.fr
+#
+#SBATCH -N 1
+#SBATCH -n 1
+#SBATCH -c 4
+#SBATCH -t 0:10:00
+##SBATCH --exclusive
+#
+#
+srun hostname
+echo "Running on `hostname`"
+#
+echo "Kicking off $SLURM_NPROCS compute servers on $SLURM_NNODES nodes"
+echo "Nodes are\n `scontrol show hostname`"
+#
+~/qp2/bin/qpsh
+qp_run Evar_TruncSVD h2o_631g >> h2o_631g_SVD.out
+#

devel/svdwf/SVD_rank.irp.f

@@ -0,0 +1,62 @@
+
+program SVD_rank
+
+  BEGIN_DOC
+ ! rank SVD
+  END_DOC
+
+  implicit none
+
+  read_wf = .True.
+  TOUCH read_wf
+
+  call run()
+
+end
+
+
+subroutine run
+
+  implicit none
+
+  integer                       :: mm, nn, mn, i_state, low_r
+  double precision, allocatable :: Uezf_FSVD(:,:,:), Dezf_FSVD(:,:), Vezf_FSVD(:,:,:)
+  double precision, allocatable :: Uezf_TSVD(:,:,:), Dezf_TSVD(:,:), Vezf_TSVD(:,:,:)
+ 
+  i_state = 1
+  mm      = n_det_alpha_unique
+  nn      = n_det_beta_unique
+  mn      = min(mm,nn)
+
+
+  ! read TSVD
+  allocate( Uezf_FSVD(mm,mm,1), Dezf_FSVD(mn,1), Vezf_FSVD(nn,nn,1) )
+  call ezfio_get_spindeterminants_psi_svd_alpha(Uezf_FSVD)
+  call ezfio_get_spindeterminants_psi_svd_beta (Vezf_FSVD)
+  call ezfio_get_spindeterminants_psi_svd_coefs(Dezf_FSVD)
+
+  ! new TSVD
+  low_r = 100
+  call ezfio_set_spindeterminants_n_svd_coefs(low_r)
+
+  Dezf_TSVD(     1:low_r,1) = Dezf_FSVD(     1:low_r,1)
+  Uezf_TSVD(1:mm,1:low_r,1) = Uezf_FSVD(1:mm,1:low_r,1)
+  Vezf_TSVD(1:nn,1:low_r,1) = Vezf_FSVD(1:nn,1:low_r,1)
+  deallocate( Uezf_FSVD, Dezf_FSVD, Vezf_FSVD )
+
+  call ezfio_set_spindeterminants_psi_svd_alpha(Uezf_TSVD)
+  call ezfio_set_spindeterminants_psi_svd_beta (Vezf_TSVD)
+  call ezfio_set_spindeterminants_psi_svd_coefs(Dezf_TSVD)
+  deallocate( Uezf_TSVD, Dezf_TSVD, Vezf_TSVD )
+
+
+
+  !call ezfio_set_spindeterminants_n_det(N_det)
+  !call ezfio_set_spindeterminants_n_states(N_states)
+  !call ezfio_set_spindeterminants_n_det_alpha(n_det_alpha_unique)
+  !call ezfio_set_spindeterminants_n_det_beta(n_det_beta_unique)
+  !call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows)
+  !call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns)
+  !call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_bilinear_matrix_values)
+
+end

devel/svdwf/TSVD_err.irp.f

@@ -0,0 +1,116 @@
+
+program TSVD_err
+
+  BEGIN_DOC
+  ! study precision variation with truncated SVD
+  END_DOC
+
+  implicit none
+
+  read_wf = .True.
+  TOUCH read_wf
+
+  call run()
+
+end
+
+
+subroutine run
+
+  implicit none
+
+  integer                       :: mm, nn, i_state, low_rank, lrank_min, lrank_max
+  integer                       :: i, j, k, l
+  double precision              :: norm_psi, err_verif, err_tmp
+  double precision, allocatable :: U_FSVD(:,:), D_FSVD(:), Vt_FSVD(:,:), A_FSVD(:,:)
+  double precision, allocatable :: US(:,:), A_TSVD(:,:)
+
+  double precision              :: tmp_acc
+  double precision, allocatable :: D2_FSVD(:)
+
+  double precision              :: t0, t1, t2
+
+  call CPU_TIME(t0)
+
+  i_state = 1
+  mm      = n_det_alpha_unique
+  nn      = n_det_beta_unique
+
+  print *, ' matrix dimensions:', mm,'x',nn
+  print *, ' N det:', N_det
+
+  allocate( A_FSVD(mm,nn), U_FSVD(mm,mm), D_FSVD(min(mm,nn)), Vt_FSVD(nn,nn) )
+
+  norm_psi    = 0.d0
+  A_FSVD(:,:) = 0.d0
+  do k = 1, N_det
+    i           = psi_bilinear_matrix_rows(k)
+    j           = psi_bilinear_matrix_columns(k)
+    A_FSVD(i,j) = psi_bilinear_matrix_values(k,i_state)
+    norm_psi   += psi_bilinear_matrix_values(k,i_state) * psi_bilinear_matrix_values(k,i_state)
+  enddo
+
+  call svd_s( A_FSVD, size(A_FSVD,1), U_FSVD, size(U_FSVD,1), D_FSVD, Vt_FSVD, size(Vt_FSVD,1), mm, nn)
+  print *, ' --- Full SVD: ok after --- '  
+  call CPU_TIME(t1)
+  print *, (t1-t0)/60.d0, 'min'
+
+
+!  ! US = U x SV :
+!  allocate( US(mm,min(mm,nn)) )
+!  US(:,:) = 0.d0
+!  do i = 1, mm
+!    do l = 1, min(mm,nn)
+!      US(i,l) = U_FSVD(i,l) * D_FSVD(l)
+!    enddo
+!  enddo
+!
+!  allocate( A_TSVD(mm,nn) )
+!  A_TSVD(:,:) = 0.d0
+!  lrank_min = 1
+!  lrank_max = min(mm,nn)
+!  do low_rank = lrank_min, lrank_max, 1
+!
+!    ! A_TSVD = US x Vt_FSVD
+!    call dgemm( 'N', 'N', mm, nn, low_rank, 1.d0 &  
+!                  , US     , size(US     ,1)     &
+!                  , Vt_FSVD, size(Vt_FSVD,1)     &
+!                  , 0.d0, A_TSVD, size(A_TSVD,1) )
+!    ! |A_FSVD-A_TSVD|
+!    err_verif = 0.d0
+!    do j = 1, nn
+!      do i = 1, mm
+!        err_tmp   = A_FSVD(i,j) - A_TSVD(i,j)
+!        err_verif = err_verif + err_tmp * err_tmp
+!      enddo
+!    enddo
+!    print*, low_rank, 100.d0 * dsqrt(err_verif/norm_psi)
+!  enddo
+!  deallocate( A_TSVD , US )
+
+  deallocate( A_FSVD, U_FSVD, Vt_FSVD )
+
+  allocate( D2_FSVD(min(mm,nn)) )
+  do i = 1, min(mm,nn)
+    tmp_acc = 0.d0
+    do j = 1, i
+      tmp_acc = tmp_acc + D_FSVD(j) * D_FSVD(j) 
+    enddo
+    D2_FSVD(i) = tmp_acc
+  enddo
+  open(unit=11, file='d_svd.txt',action='write')
+    do i = 1, min(mm,nn)
+      write(11, *) D_FSVD(i), D2_FSVD(i), 1.d0-D2_FSVD(i)
+    enddo
+  close(11)
+  deallocate( D2_FSVD )
+
+  deallocate( D_FSVD )
+
+
+  call CPU_TIME(t2)
+  print *, ''
+  print *, ' end after'
+  print *, (t2-t0)/60.d0, 'min'
+
+end

devel/svdwf/checkSVD_EZ.irp.f

@@ -0,0 +1,106 @@
+
+program checkSVD_EZ
+
+  BEGIN_DOC
+  ! save SVD manually
+  END_DOC
+
+  implicit none
+  read_wf = .True.
+  TOUCH read_wf
+
+  call run()
+
+end
+
+
+subroutine run
+
+  implicit none
+
+  integer                       :: mm, nn, i_state, low_rank, lrank_min, lrank_max
+  integer                       :: i, j, k, l
+  double precision              :: norm_psi, err_verif, err_tmp
+
+  double precision, allocatable :: U_FSVD(:,:), D_FSVD(:), Vt_FSVD(:,:), V_FSVD(:,:), A_FSVD(:,:)
+  double precision, allocatable :: U_read(:,:), D_read(:), V_read(:,:)
+
+  double precision              :: t0, t1, t2
+ 
+  call CPU_TIME(t0)
+
+  i_state = 1
+  mm      = n_det_alpha_unique
+  nn      = n_det_beta_unique
+
+  print *, ' matrix dimensions:', mm,'x',nn
+  print *, ' N det:', N_det
+
+  allocate( A_FSVD(mm,nn), U_FSVD(mm,mm), D_FSVD(min(mm,nn)), Vt_FSVD(nn,nn) )
+
+  norm_psi    = 0.d0
+  A_FSVD(:,:) = 0.d0
+  do k = 1, N_det
+    i           = psi_bilinear_matrix_rows(k)
+    j           = psi_bilinear_matrix_columns(k)
+    A_FSVD(i,j) = psi_bilinear_matrix_values(k,i_state)
+    norm_psi   += psi_bilinear_matrix_values(k,i_state) * psi_bilinear_matrix_values(k,i_state)
+  enddo
+
+  call svd_s( A_FSVD, size(A_FSVD,1), U_FSVD, size(U_FSVD,1), D_FSVD, Vt_FSVD, size(Vt_FSVD,1), mm, nn)
+  print *, ' --- Full SVD: ok --- '
+  call CPU_TIME(t1)
+  print *, (t1-t0)/60.d0, 'min'
+
+  deallocate( A_FSVD )
+  allocate( V_FSVD(nn,nn) )
+  do i = 1, nn
+    do j = 1, nn
+      V_FSVD(i,j) = Vt_FSVD(j,i)
+    enddo
+  enddo
+  deallocate(Vt_FSVD)
+  ! ------------------------------------------
+
+
+  allocate( U_read(mm,mm), D_read(min(mm,nn)), V_read(nn,nn) )
+  call ezfio_get_spindeterminants_psi_svd_coefs(D_read)
+  call ezfio_get_spindeterminants_psi_svd_alpha(U_read)
+  call ezfio_get_spindeterminants_psi_svd_beta (V_read)
+
+  err_verif = 0.d0
+  do i = 1, min(mm,nn)
+    err_tmp    = D_FSVD(i) - D_read(i) 
+    err_verif += err_tmp * err_tmp
+  enddo
+  print *, ' error on D:', err_verif
+  deallocate( D_FSVD, D_read )
+
+  err_verif = 0.d0
+  do j = 1, nn
+    do i = 1, mm
+      err_tmp   = U_FSVD(i,j) - U_read(i,j)
+      err_verif = err_verif + err_tmp * err_tmp
+    enddo
+  enddo
+  print *, ' error on U:', err_verif
+  deallocate( U_FSVD, U_read )
+
+  err_verif = 0.d0
+  do j = 1, nn
+    do i = 1, mm
+      err_tmp   = V_FSVD(i,j) - V_read(i,j)
+      err_verif = err_verif + err_tmp * err_tmp
+    enddo
+  enddo
+  print *, ' error on V:', err_verif
+  deallocate( V_FSVD, V_read )
+
+
+
+  call CPU_TIME(t2)
+  print *, ''
+  print *, ' end after'
+  print *, (t2-t0)/60.d0, 'min'
+
+end

devel/svdwf/cr2_work/LOBD_VMC.py

@@ -0,0 +1,261 @@
+# !!!
+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
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+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_Ci_h_matrix_svd():
+
+    Ci_h_matrix_svd = np.zeros( (n_svd,n_svd) )
+    SErr_H          = 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( indc != iline ):
+            print(' Error in reading Ci_h_matrix_svd')
+            print(' indc = {}'.format(indc) )
+            print(' iline = {}'.format(iline) )
+            break
+        else:
+          irow = indc %  n_svd
+          icol = indc // n_svd
+          if( irow!=0 ):
+              Ci_h_matrix_svd[irow-1][icol] = float( line[2] )
+              SErr_H         [irow-1][icol] = float( line[4] )
+
+              #ci_tmp = Ci_h_matrix_svd[irow-1][icol]
+              #er_tmp = SErr_H         [irow-1][icol]
+              #if(ci_tmp>0):
+              #    Ci_h_matrix_svd[irow-1][icol] = max(0 , ci_tmp - er_tmp)
+              #else:
+              #    Ci_h_matrix_svd[irow-1][icol] = min(0 , ci_tmp + er_tmp)
+
+          else:
+              Ci_h_matrix_svd[n_svd-1][icol-1] = float( line[2] )
+              SErr_H         [n_svd-1][icol-1] = float( line[4] )
+
+              #ci_tmp = Ci_h_matrix_svd[n_svd-1][icol-1]
+              #er_tmp = SErr_H         [n_svd-1][icol-1]
+              #if(ci_tmp>0):
+              #    Ci_h_matrix_svd[n_svd-1][icol-1] = max(0 , ci_tmp - er_tmp)
+              #else:
+              #    Ci_h_matrix_svd[n_svd-1][icol-1] = min(0 , ci_tmp + er_tmp)
+
+    return(Ci_h_matrix_svd,SErr_H)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def get_Ci_overlap_matrix_svd():
+
+    Ci_overlap_matrix_svd = np.zeros( (n_svd,n_svd) )
+    SErr_O                = 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( indc != iline ):
+            print(' Error in reading Ci_overlap_matrix_svd')
+            print(' indc = {}'.format(indc))
+            print(' iline = {}'.format(iline))
+            break
+        else:
+          irow = indc %  n_svd
+          icol = indc // n_svd
+          if( irow!=0 ):
+              Ci_overlap_matrix_svd[irow-1][icol] = float( line[2] )
+              SErr_O               [irow-1][icol] = float( line[4] )
+
+              #ci_tmp = Ci_overlap_matrix_svd[irow-1][icol]
+              #er_tmp = SErr_O               [irow-1][icol]
+              #if(ci_tmp>0):
+              #    Ci_overlap_matrix_svd[irow-1][icol] = max(0 , ci_tmp - er_tmp)
+              #else:
+              #    Ci_overlap_matrix_svd[irow-1][icol] = min(0 , ci_tmp + er_tmp)
+
+          else:
+              Ci_overlap_matrix_svd[n_svd-1][icol-1] = float( line[2] )
+              SErr_O               [n_svd-1][icol-1] = float( line[4] )
+
+              #ci_tmp = Ci_overlap_matrix_svd[n_svd-1][icol-1]
+              #er_tmp = SErr_O               [n_svd-1][icol-1]
+              #if(ci_tmp>0):
+              #    Ci_overlap_matrix_svd[n_svd-1][icol-1] = max(0 , ci_tmp - er_tmp)
+              #else:
+              #    Ci_overlap_matrix_svd[n_svd-1][icol-1] = min(0 , ci_tmp + er_tmp)
+
+          # !!!
+      # !!!
+    # !!!
+
+    return(Ci_overlap_matrix_svd,SErr_O)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def check_symmetric(a, tol=1e-3):
+    return np.all(np.abs(a-a.T) < tol)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def get_Esvd():
+
+    # read CI_SVD matrices
+    Ci_h_matrix_svd      , SErr_H = get_Ci_h_matrix_svd()
+    Ci_overlap_matrix_svd, SErr_O = 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)) )
+
+    if( save_SVD_QMCmat ):
+        with open('SVD_QMCmat.txt', 'a') as ff:
+            for i in range(n_svd):
+                for j in range(n_svd):
+                    ff.write('{}  {}   {}   {}    {}  {} \n'.format(i,j
+                                     , Ci_h_matrix_svd[i,j]       , SErr_H[i,j]
+                                     , Ci_overlap_matrix_svd[i,j] , SErr_O[i,j] ))
+
+    # 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] )
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+
+if __name__ == '__main__':
+
+    t0 = time.time()
+
+    # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
+    #EZFIO_file = "Cr2_TSVD30"
+    #EZFIO_file = "Cr2_TSVD100"
+    #EZFIO_file = "Cr2_TSVD200"
+    #EZFIO_file = "Cr2_TSVD924_0"
+    #EZFIO_file = "Cr2_TSVD924_1"
+    #EZFIO_file = "Cr2_TSVD924_2"
+
+    #EZFIO_file = "Cr2_TSVD30_it1"
+    #EZFIO_file = "Cr2_TSVD100_it1"
+    #EZFIO_file = "Cr2_TSVD200_it1"
+    #EZFIO_file = "Cr2_TSVD924_0_it1"
+    #EZFIO_file = "Cr2_TSVD924_1_it1"
+    EZFIO_file = "Cr2_TSVD924_2_it1"
+
+    #EZFIO_file = "Cr2_TSVD200_minmaxit1"
+
+    #EZFIO_file = "Cr2_TSVD30_it2"
+
+    E_toadd = 64.8242130309350
+    # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
+
+    ezfio.set_file(EZFIO_file)
+    n_svd         = ezfio.get_spindeterminants_n_svd_coefs()
+    psi_svd_coeff = np.array(ezfio.get_spindeterminants_psi_svd_coefs())
+
+    print(" ")
+    print(" Today's date:", datetime.now() )
+    print(" EZFIO file = {}".format(EZFIO_file))
+    print(" n_svd = {}\n".format(n_svd) )
+
+    t_read = time.time()
+    print(' getting QMCCHEM results from {}'.format(EZFIO_file) )
+    results =  subprocess.check_output(['qmcchem', 'result', EZFIO_file],  encoding='UTF-8')
+    print(' getting results after {} minutes \n'.format( (time.time()-t_read)/60. ))
+
+    if( len(results)<100):
+        print(' result is empty \n')
+        exit()
+
+    Eloc, ErrEloc = get_energy()
+    print(' Eloc = {} +/- {}'.format(Eloc, ErrEloc))
+    print(' {} <= Eloc <= {}'.format(Eloc-ErrEloc,Eloc+ErrEloc))
+    #print(' initial svd coeff = {}\n'.format(psi_svd_coeff))
+
+    save_SVD_QMCmat = True
+    #save_SVD_QMCmat = False
+
+    print('')
+    E_svd, sigma_svd = get_Esvd()
+    print(' svd enegry = {}'.format(E_svd) )
+    sigma_svd = sigma_svd * np.sign(sigma_svd[0])
+    #print(' svd coeff  = {}'.format(sigma_svd))
+    print('')
+
+    # ___________________________________________________________________________
+    # ___________________________________________________________________________
+    # 
+    save_to_EZFIO = 'svd_QMC'
+    #save_to_EZFIO = ''
+
+    if( save_to_EZFIO == 'svd_QMC' ):
+        ezfio.set_spindeterminants_psi_svd_coefs( sigma_svd )
+        direc_svdcoeff = EZFIO_file + '/spindeterminants/psi_svd_coefs.gz'
+        print(' {} is modified'.format(direc_svdcoeff) )
+    else:
+        print(' exit with no modifications in {} EZFIO'.format(EZFIO_file))
+    # ___________________________________________________________________________
+    # ___________________________________________________________________________
+    # 
+
+    print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
+
+    # !!!
+# !!!
+
+~         

devel/svdwf/cr2_work/LOBD_compactVMC.py

@@ -0,0 +1,225 @@
+# !!!
+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
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+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_Ci_h_matrix_modifsvd():
+
+    Ci_h_matrix_modifsvd = np.zeros( (n_modifsvd,n_modifsvd) )
+    SErr_H               = np.zeros( (n_modifsvd,n_modifsvd) )
+
+    beg_Ci_h_matrix_modifsvd = results.find('Ci_h_matrix_modifsvd : [ ') + len( 'Ci_h_matrix_modifsvd : [ ' )
+    end_Ci_h_matrix_modifsvd = len(results)
+    Ci_h_matrix_modifsvd_buf = results[beg_Ci_h_matrix_modifsvd:end_Ci_h_matrix_modifsvd]
+    Ci_h_matrix_modifsvd_buf = Ci_h_matrix_modifsvd_buf.split( '\n' )
+
+    for iline in range(1, n_modifsvd**2+1):
+
+        line = Ci_h_matrix_modifsvd_buf[iline].split()
+        indc = int( line[0] )
+        errS = float( line[4] )
+        if( indc != iline ):
+            print(' Error in reading Ci_h_matrix_modifsvd')
+            print(' indc  = {}'.format(indc) )
+            print(' iline = {}'.format(iline) )
+            break
+        else:
+          irow = indc %  n_modifsvd
+          icol = indc // n_modifsvd
+          if( irow!=0 ):
+              Ci_h_matrix_modifsvd[irow-1][icol] = float( line[2] )
+              SErr_H              [irow-1][icol] = float( line[4] )
+          else:
+              Ci_h_matrix_modifsvd[n_modifsvd-1][icol-1] = float( line[2] )
+              SErr_H              [n_modifsvd-1][icol-1] = float( line[4] )
+        # !!!
+    # !!!
+
+    return(Ci_h_matrix_modifsvd,SErr_H)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def get_Ci_overlap_matrix_modifsvd():
+
+    Ci_overlap_matrix_modifsvd = np.zeros( (n_modifsvd,n_modifsvd) )
+    SErr_O                     = np.zeros( (n_modifsvd,n_modifsvd) )
+
+    beg_Ci_overlap_matrix_modifsvd = results.find('Ci_overlap_matrix_modifsvd : [ ') + len( 'Ci_overlap_matrix_modifsvd : [ ' )
+    end_Ci_overlap_matrix_modifsvd = len(results)
+    Ci_overlap_matrix_modifsvd_buf = results[beg_Ci_overlap_matrix_modifsvd:end_Ci_overlap_matrix_modifsvd]
+    Ci_overlap_matrix_modifsvd_buf = Ci_overlap_matrix_modifsvd_buf.split( '\n' )
+
+    for iline in range(1, n_modifsvd**2+1):
+
+        line = Ci_overlap_matrix_modifsvd_buf[iline].split()
+        indc = int( line[0] )
+        errS = float( line[4] )
+        if( indc != iline ):
+            print(' Error in reading Ci_overlap_matrix_modifsvd')
+            print(' indc  = {}'.format(indc))
+            print(' iline = {}'.format(iline))
+            break
+        else:
+          irow = indc %  n_modifsvd
+          icol = indc // n_modifsvd
+          if( irow!=0 ):
+              Ci_overlap_matrix_modifsvd[irow-1][icol] = float( line[2] )
+              SErr_O                    [irow-1][icol] = float( line[4] )
+          else:
+              Ci_overlap_matrix_modifsvd[n_modifsvd-1][icol-1] = float( line[2] )
+              SErr_O                    [n_modifsvd-1][icol-1] = float( line[4] )
+
+    return(Ci_overlap_matrix_modifsvd,SErr_O)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def check_symmetric(a, tol=1e-3):
+    return np.all(np.abs(a-a.T) < tol)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def get_Esvd():
+
+    Ci_h_matrix_modifsvd      , SErr_H = get_Ci_h_matrix_modifsvd()
+    Ci_overlap_matrix_modifsvd, SErr_O = get_Ci_overlap_matrix_modifsvd()
+
+    if( save_compactSVD_QMCmat ):
+        with open('compactSVD_QMCmat.txt', 'a') as ff:
+            for i in range(n_modifsvd):
+                for j in range(n_modifsvd):
+                    ff.write('{}  {}   {}   {}    {}  {} \n'.format(i,j
+                                     , Ci_h_matrix_modifsvd[i,j]       , SErr_H[i,j]
+                                     , Ci_overlap_matrix_modifsvd[i,j] , SErr_O[i,j] ))
+
+    # symmetrise and diagonalise
+    aa = Ci_h_matrix_modifsvd
+    aa = 0.5*( aa + aa.T )
+    bb = Ci_overlap_matrix_modifsvd
+    eigvals_modifsvd, vr = eig(aa, bb, left=False, right=True, overwrite_a=True, overwrite_b=True,
+            check_finite=True, homogeneous_eigvals=False)
+
+    psi_tmp           = psi_svd_coefs[0,0:n_modifsvd]
+    recouvre_modifsvd = np.abs(psi_tmp @ vr)
+    ind_gssvd = np.argmax(recouvre_modifsvd)
+
+    E_modifsvd = eigvals_modifsvd[ind_gssvd] + E_toadd
+
+    return( E_modifsvd, vr[:,ind_gssvd] )
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+
+if __name__ == '__main__':
+
+    t0 = time.time()
+
+    # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
+    #EZFIO_file = "Cr2_compactSVD30"
+
+
+
+    EZFIO_file = "Cr2_compactSVD30_it1"
+
+    E_toadd = 64.8242130309350
+    # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
+
+    ezfio.set_file(EZFIO_file)
+    n_svd         = ezfio.get_spindeterminants_n_svd_coefs()
+    n_modifsvd    = ezfio.get_spindeterminants_n_modifsvd_coefs()
+    psi_svd_coefs = np.array(ezfio.get_spindeterminants_psi_svd_coefs())
+
+    print(" ")
+    print(" Today's date:", datetime.now() )
+    print(" EZFIO file = {}".format(EZFIO_file))
+    print(" n_svd      = {}".format(n_svd) )
+    print(" n_modifsvd = {}\n".format(n_modifsvd) )
+
+    t_read = time.time()
+    print(' getting QMCCHEM results from {}'.format(EZFIO_file) )
+    results =  subprocess.check_output(['qmcchem', 'result', EZFIO_file],  encoding='UTF-8')
+    print(' getting results after {} minutes \n'.format( (time.time()-t_read)/60. ))
+
+    if( len(results)<100):
+        print(' result is empty \n')
+        exit()
+
+    Eloc, ErrEloc = get_energy()
+    print(' Eloc = {} +/- {}'.format(Eloc, ErrEloc))
+    print(' {} <= Eloc <= {}'.format(Eloc-ErrEloc,Eloc+ErrEloc))
+    #print(' initial svd coeff = {}\n'.format(psi_svd_coefs))
+
+    save_compactSVD_QMCmat = True
+
+    print('')
+    E_compactsvd, sigma_compactsvd = get_Esvd()
+    print(' compact svd enegry = {}'.format(E_compactsvd) )
+    sigma_compactsvd = sigma_compactsvd * np.sign(sigma_compactsvd[0])
+    print(' compact svd coeff  = {}\n'.format(sigma_compactsvd))
+
+    #print(' compact svd factor  = {}\n'.format(sigma_compactsvd[n_modifsvd-1]))
+
+    # ___________________________________________________________________________
+    # ___________________________________________________________________________
+    # 
+    #save_to_EZFIO = 'compactsvd_QMC'
+    save_to_EZFIO = ''
+
+    if( save_to_EZFIO == 'compactsvd_QMC' ):
+        ezfio_sigma_svd = np.zeros((n_svd))
+
+        for i in range(n_modifsvd-1):
+            ezfio_sigma_svd[i] = sigma_compactsvd[i]
+        for i in range(n_modifsvd-1, n_svd):
+            ezfio_sigma_svd[i] = psi_svd_coefs[0,i] * sigma_compactsvd[n_modifsvd-1]
+
+        #print(' new svd coeff  = {}\n'.format(ezfio_sigma_svd))
+
+        ezfio.set_spindeterminants_psi_svd_coefs( ezfio_sigma_svd )
+        direc_svdcoeff = EZFIO_file + '/spindeterminants/psi_svd_coefs.gz'
+        print(' {} is modified'.format(direc_svdcoeff) )
+    else:
+        print(' no modifications has been done in {}'.format(EZFIO_file))
+    # ___________________________________________________________________________
+    # ___________________________________________________________________________
+
+    print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
+
+    # !!!
+# !!!
+
+~                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                    
+~                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                    
+      

devel/svdwf/cr2_work/LOBD_postVMC.py

@@ -0,0 +1,175 @@
+# !!!
+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
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+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_Ci_h_matrix_svd():
+
+    Ci_h_matrix_svd = np.zeros( (n_svd,n_svd) )
+    SErr_H          = np.zeros( (n_svd,n_svd) )
+
+    f = open(VMCmat_file, 'r')
+    Lines = f.readlines()
+    for line in Lines:
+        line = line.split()
+        ii                      = int  ( line[0] )
+        jj                      = int  ( line[1] )
+        Ci_h_matrix_svd[ii][jj] = float( line[2] )
+        SErr_H         [ii][jj] = float( line[3] )
+
+    return(Ci_h_matrix_svd,SErr_H)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def get_Ci_overlap_matrix_svd():
+
+    Ci_overlap_matrix_svd = np.zeros( (n_svd,n_svd) )
+    SErr_O                = np.zeros( (n_svd,n_svd) )
+
+    f = open(VMCmat_file, 'r')
+    Lines = f.readlines()
+    for line in Lines:
+        line = line.split()
+        ii                            = int  ( line[0] )
+        jj                            = int  ( line[1] )
+        Ci_overlap_matrix_svd[ii][jj] = float( line[4] )
+        SErr_O               [ii][jj] = float( line[5] )
+
+    return(Ci_overlap_matrix_svd,SErr_O)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def check_symmetric(a, tol=1e-3):
+    return np.all(np.abs(a-a.T) < tol)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def get_Esvd():
+
+    # read CI_SVD matrices
+    Ci_h_matrix_svd      , SErr_H = get_Ci_h_matrix_svd()
+    Ci_overlap_matrix_svd, SErr_O = 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] )
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+
+if __name__ == '__main__':
+
+    t0 = time.time()
+
+    # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
+    #EZFIO_file = "Cr2_TSVD30"
+    #EZFIO_file = "Cr2_TSVD100"
+    #EZFIO_file = "Cr2_TSVD200"
+    #EZFIO_file = "Cr2_TSVD924"
+    #EZFIO_file = "Cr2_TSVD924_1"
+
+    #EZFIO_file = "Cr2_TSVD30_it1"
+    #EZFIO_file = "Cr2_TSVD100_it1"
+    #EZFIO_file = "Cr2_TSVD200_it1"
+    EZFIO_file = "Cr2_TSVD924_1_it1"
+
+    #EZFIO_file = "Cr2_TSVD200_minmaxit1"
+
+    #EZFIO_file = "Cr2_TSVD30_it2"
+
+    E_toadd = 64.8242130309350
+    # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
+
+    ezfio.set_file(EZFIO_file)
+    n_svd         = ezfio.get_spindeterminants_n_svd_coefs()
+    psi_svd_coeff = np.array(ezfio.get_spindeterminants_psi_svd_coefs())
+
+    print(" ")
+    print(" Today's date:", datetime.now() )
+    print(" EZFIO file = {}".format(EZFIO_file))
+    print(" n_svd = {}\n".format(n_svd) )
+
+    #VMCmat_list = [ 'SVD_QMCmat_FSVD_2b.txt'  , 'SVD_QMCmat_FSVD_3b.txt'  , 'SVD_QMCmat_FSVD_0.txt'    ]
+    #VMCmat_list = [ 'SVD_QMCmat_FSVD_2b_1.txt', 'SVD_QMCmat_FSVD_3b_1.txt'
+    #              , 'SVD_QMCmat_FSVD_4b_1.txt', 'SVD_QMCmat_FSVD_5b_1.txt'
+    #              , 'SVD_QMCmat_FSVD_1.txt' ]
+    #for VMCmat_file in VMCmat_list:
+    #    print(" SVD matrices file = {}".format(VMCmat_file))
+    #    E_svd, sigma_svd = get_Esvd()
+    #    print(' svd enegry = {} \n'.format(E_svd) )
+
+
+    VMCmat_file = 'SVD_QMCmat_FSVD_4b_1.txt'
+    print(" SVD matrices file = {}".format(VMCmat_file))
+    E_svd, sigma_svd = get_Esvd()
+    sigma_svd = sigma_svd * np.sign(sigma_svd[0])
+    print(' svd coeff  = {}'.format(sigma_svd))
+
+    # ___________________________________________________________________________
+    # ___________________________________________________________________________
+    # 
+    #save_to_EZFIO = 'svd_QMC'
+    save_to_EZFIO = ''
+
+    if( save_to_EZFIO == 'svd_QMC' ):
+        ezfio.set_spindeterminants_psi_svd_coefs( sigma_svd )
+        direc_svdcoeff = EZFIO_file + '/spindeterminants/psi_svd_coefs.gz'
+        print(' {} is modified'.format(direc_svdcoeff) )
+    else:
+        pass
+    # ___________________________________________________________________________
+    # ___________________________________________________________________________
+
+    print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
+
+    # !!!
+# !!!
+
+~         

devel/svdwf/cr2_work/LOBD_postcompactSVD.py

@@ -0,0 +1,173 @@
+# !!!
+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
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+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_Ci_h_matrix_modifsvd():
+
+    Ci_h_matrix_modifsvd = np.zeros( (n_modifsvd,n_modifsvd) )
+    SErr_H               = np.zeros( (n_modifsvd,n_modifsvd) )
+
+    f = open(compactVMCmat_file, 'r')
+    Lines = f.readlines()
+    for line in Lines:
+        line = line.split()
+        ii                           = int  ( line[0] )
+        jj                           = int  ( line[1] )
+        Ci_h_matrix_modifsvd[ii][jj] = float( line[2] )
+        SErr_H              [ii][jj] = float( line[3] )
+
+    return(Ci_h_matrix_modifsvd,SErr_H)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def get_Ci_overlap_matrix_modifsvd():
+
+    Ci_overlap_matrix_modifsvd = np.zeros( (n_modifsvd,n_modifsvd) )
+    SErr_O                     = np.zeros( (n_modifsvd,n_modifsvd) )
+
+    f = open(compactVMCmat_file, 'r')
+    Lines = f.readlines()
+    for line in Lines:
+        line = line.split()
+        ii                                 = int  ( line[0] )
+        jj                                 = int  ( line[1] )
+        Ci_overlap_matrix_modifsvd[ii][jj] = float( line[4] )
+        SErr_O                    [ii][jj] = float( line[5] )
+
+    return(Ci_overlap_matrix_modifsvd,SErr_O)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def check_symmetric(a, tol=1e-3):
+    return np.all(np.abs(a-a.T) < tol)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def get_Esvd():
+
+    Ci_h_matrix_modifsvd      , SErr_H = get_Ci_h_matrix_modifsvd()
+    Ci_overlap_matrix_modifsvd, SErr_O = get_Ci_overlap_matrix_modifsvd()
+
+    # symmetrise and diagonalise
+    aa = Ci_h_matrix_modifsvd
+    aa = 0.5*( aa + aa.T )
+    bb = Ci_overlap_matrix_modifsvd
+    eigvals_modifsvd, vr = eig(aa, bb, left=False, right=True, overwrite_a=True, overwrite_b=True,
+            check_finite=True, homogeneous_eigvals=False)
+
+    psi_tmp           = psi_svd_coefs[0,0:n_modifsvd]
+    recouvre_modifsvd = np.abs(psi_tmp @ vr)
+    ind_gssvd = np.argmax(recouvre_modifsvd)
+
+    E_modifsvd = eigvals_modifsvd[ind_gssvd] + E_toadd
+
+    return( E_modifsvd, vr[:,ind_gssvd] )
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+
+if __name__ == '__main__':
+
+    t0 = time.time()
+
+    # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
+    #EZFIO_file = "Cr2_compactSVD30"
+
+    #EZFIO_file = "Cr2_compactSVD30_it1"
+    EZFIO_file = "Cr2_compactSVD30_it1_1"
+
+    E_toadd = 64.8242130309350
+    # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
+
+    ezfio.set_file(EZFIO_file)
+    n_svd         = ezfio.get_spindeterminants_n_svd_coefs()
+    n_modifsvd    = ezfio.get_spindeterminants_n_modifsvd_coefs()
+    psi_svd_coefs = np.array(ezfio.get_spindeterminants_psi_svd_coefs())
+
+    print(" ")
+    print(" Today's date:", datetime.now() )
+    print(" EZFIO file = {}".format(EZFIO_file))
+    print(" n_svd      = {}".format(n_svd) )
+    print(" n_modifsvd = {}\n".format(n_modifsvd) )
+    #print(' initial svd coeff = {}\n'.format(psi_svd_coefs))
+
+    compactVMCmat_list = [ 'compactSVD_QMCmat_1.txt' , 'compactSVD_QMCmat_2.txt'  ]
+    for compactVMCmat_file in compactVMCmat_list:
+        print(" compactSVD matrices file = {}".format(compactVMCmat_file))
+        E_compactsvd, sigma_compactsvd = get_Esvd()
+        print(' compact svd enegry = {}'.format(E_compactsvd) )
+
+    print('')
+    compactVMCmat_file = 'compactSVD_QMCmat_1.txt'
+    print(" compactSVD matrices file = {}".format(compactVMCmat_file))
+    E_compactsvd, sigma_compactsvd = get_Esvd()
+    sigma_compactsvd = sigma_compactsvd * np.sign(sigma_compactsvd[0])
+    print(' compact svd enegry = {}'.format(E_compactsvd) )
+    print(' compact svd coeff  = {}\n'.format(sigma_compactsvd))
+
+    print(' compact svd factor  = {}\n'.format(sigma_compactsvd[n_modifsvd-1]))
+
+    # ___________________________________________________________________________
+    # ___________________________________________________________________________
+    # 
+    #save_to_EZFIO = 'compactsvd_QMC'
+    save_to_EZFIO = ''
+
+    if( save_to_EZFIO == 'compactsvd_QMC' ):
+        ezfio_sigma_svd = np.zeros((n_svd))
+
+        for i in range(n_modifsvd-1):
+            ezfio_sigma_svd[i] = sigma_compactsvd[i]
+        for i in range(n_modifsvd-1, n_svd):
+            ezfio_sigma_svd[i] = psi_svd_coefs[0,i] * sigma_compactsvd[n_modifsvd-1]
+
+        #print(' new svd coeff  = {}\n'.format(ezfio_sigma_svd))
+
+        ezfio.set_spindeterminants_psi_svd_coefs( ezfio_sigma_svd )
+        direc_svdcoeff = EZFIO_file + '/spindeterminants/psi_svd_coefs.gz'
+        print(' {} is modified'.format(direc_svdcoeff) )
+    else:
+        print(' no modifications has been done in {}'.format(EZFIO_file))
+    # ___________________________________________________________________________
+    # ___________________________________________________________________________
+
+    print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
+
+    # !!!
+# !!!
+
+~           

devel/svdwf/cr2_work/invSVD.py

@@ -0,0 +1,131 @@
+#!/usr/bin/env python
+
+import numpy as np
+import subprocess
+import sys, os
+import time
+from datetime import datetime
+
+QP_PATH=os.environ["QP_ROOT"]+"/external/ezfio/Python/"
+sys.path.insert(0,QP_PATH)
+
+from ezfio import ezfio
+
+#____________________________________________________________________________________
+#
+def read_ci_dress_svd():
+
+    Ci_dress_svd_val = np.zeros((n_svd))
+    Ci_dress_svd_err = np.zeros((n_svd))
+
+    beg_read = results.find('Ci_dress_svd : [ ') + len( 'Ci_dress_svd : [ ' )
+    end_read = len(results)
+    vect_buf = results[beg_read:end_read]
+    vect_buf = vect_buf.split( '\n' )
+
+    for iline in range(1, n_svd+1):
+        line = vect_buf[iline].split()
+
+        # check
+        indc = int( line[0] )
+        if( indc != iline ):
+            print(' Error in reading Ci_dress_svd')
+            print(' indc  = {}'.format(indc) )
+            print(' iline = {}'.format(iline) )
+            break
+
+        else:
+            Ci_dress_svd_val[indc-1] = float( line[2] )
+            Ci_dress_svd_err[indc-1] = float( line[4] )
+            # !!!
+        # !!!
+    # !!!
+
+    return(Ci_dress_svd_val,Ci_dress_svd_err)
+#____________________________________________________________________________________
+
+
+#____________________________________________________________________________________
+#
+def SVD_to_C():
+
+    d_svd = 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())
+
+    d_svd = d_svd[0,:]
+    U_svd = U_svd[0,:,:].T
+    V_svd = V_svd[0,:,:].T
+
+    C_mat_val = np.dot(U_svd,np.dot(np.diagflat(d_svd),V_svd.T)) 
+
+    n_det = ezfio.get_spindeterminants_n_det()
+    i_row = np.array(ezfio.get_spindeterminants_psi_coef_matrix_rows())
+    j_col = np.array(ezfio.get_spindeterminants_psi_coef_matrix_columns())
+    
+    C_val = np.zeros((n_det))
+    for k in range(n_det):
+        i        = i_row[k] - 1
+        j        = j_col[k] - 1
+        C_val[k] = C_mat_val[i,j] 
+
+    return(C_val)
+#____________________________________________________________________________________
+
+
+
+
+#____________________________________________________________________________________
+#
+def save_to_file(v_val, name_f):
+
+    with open(name_f, 'a') as ff:
+        for i in range(len(v_val)):
+            ff.write(' {}     {}\n'.format(i, v_val[i]))
+#____________________________________________________________________________________
+
+
+
+if __name__ == '__main__':
+    t0 = time.time()
+
+    # _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
+    #
+    #EZFIO_file = sys.argv[1]
+
+    #EZFIO_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_compactSVD50_DMC_fast"
+    EZFIO_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_compactSVD50_DMC_fast_2"
+    #EZFIO_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_compactSVD50_it1_DMC_fast"
+
+    #EZFIO_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_TSVD50_DMC_fast"
+    #EZFIO_file = "/home/aammar/qp2/src/svdwf/cr2_work/cr2_1p6_TSVD50_it1_DMC_fast"
+    # _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
+
+    ezfio.set_file(EZFIO_file)
+
+    n_svd = ezfio.get_spindeterminants_n_svd_coefs()
+
+    print(" ")
+    print(" Today's date:", datetime.now() )
+    print(" EZFIO file = {}".format(EZFIO_file))
+    print(" n_svd = {}\n".format(n_svd) )
+    if(n_svd <= 0):
+        print(" n_svd <=0")
+        break
+
+    C_val = SVD_to_C()
+    print(C_val)
+    #save_to_file(C_val, 'C_val.txt')
+
+    # _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
+    #
+    #                       SAVE TO EZFIO
+    #
+    ezfio.set_spindeterminants_psi_coef_matrix_values( C_val )
+    ezfio.set_spindeterminants_n_svd_coefs(-1)
+    # _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
+    #
+
+    print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
+    # !!!
+# !!!

devel/svdwf/delta_2bTSVD_v0.irp.f

@@ -0,0 +1,203 @@
+program delta_2bTSVD_v0
+
+  BEGIN_DOC
+  ! !!!
+  END_DOC
+
+  implicit none
+
+  read_wf = .True.
+  touch read_wf
+
+  call run()
+
+end 
+
+
+
+subroutine run()
+
+  implicit none
+
+  integer                       :: ii, ii_i, ii_j, k, l
+  integer                       :: na, nb, nsvd
+  integer                       :: n_TSVD
+  integer                       :: n_tmp
+  double precision, allocatable :: U(:,:), V(:,:)
+
+  double precision, allocatable :: delta0_det(:), delta1_det(:)
+  double precision, allocatable :: delta_O(:,:), delta_D(:)
+  double precision, allocatable :: delta_tmp(:)
+
+  double precision              :: t1, t2
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  call ezfio_get_spindeterminants_n_svd_coefs(nsvd)
+  allocate( u(na,nsvd) , v(nb,nsvd) )
+  
+  print *, ' start read SVD vectors'
+  call wall_time(t1)
+  call ezfio_get_spindeterminants_psi_svd_alpha(U)
+  call ezfio_get_spindeterminants_psi_svd_beta (V)
+  call wall_time(t2)
+  print *, ' end read SVD vectors after (min)', (t2-t1)/60.d0
+
+  allocate( delta0_det(N_det) )
+  call ezfio_get_dmc_dress_dmc_delta_h(delta0_det)
+
+
+  ! ---------------------------------------------
+  ! ---------------------------------------------
+  !               parameters
+  !
+  !n_TSVD = 100
+  read *, n_TSVD
+
+  print *, " ---  delta_2bTSVD_v0  ---"
+  print *, " n_TSVD =", n_TSVD
+  print *, " tot    =", n_TSVD * n_TSVD + &
+                        nsvd - n_TSVD
+  !
+  ! ---------------------------------------------
+  ! ---------------------------------------------
+  ! ---------------------------------------------
+
+  n_tmp = n_TSVD + 1
+
+  allocate( delta_O(1:n_TSVD,1:n_TSVD) )
+  allocate( delta_D(n_tmp:nsvd)        ) 
+  call obtenir_deltaSVD_2b(nsvd, n_TSVD, U, V, delta0_det, delta_O, delta_D)
+  deallocate( delta0_det )
+
+  allocate( delta1_det(N_det) )
+  delta1_det(1:N_det) = 0.d0
+
+ !$OMP PARALLEL DEFAULT(NONE)                                                         &
+ !$OMP          SHARED(nsvd, n_TSVD, n_tmp, N_det, U, V, delta1_det, delta_O, delta_D &
+ !$OMP                , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns)        &
+ !$OMP          PRIVATE(k, l, ii, ii_i, ii_j, delta_tmp)
+  allocate( delta_tmp(N_det) )
+  delta_tmp(1:N_det) = 0.d0
+ !$OMP DO
+  do ii = 1, N_det
+    ii_i = psi_bilinear_matrix_rows   (ii)
+    ii_j = psi_bilinear_matrix_columns(ii)
+    do l = 1, n_TSVD
+      delta_tmp(ii) = delta_tmp(ii) + U(ii_i,l) * V(ii_j,l) * delta_D(l)
+      do k = 1, n_TSVD
+        delta_tmp(ii) = delta_tmp(ii) + U(ii_i,k) * V(ii_j,l) * delta_O(k,l)
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP CRITICAL
+  do ii = 1, N_det
+    delta1_det(ii) = delta1_det(ii) + delta_tmp(ii)
+  enddo
+ !$OMP END CRITICAL
+  deallocate( delta_tmp )
+ !$OMP END PARALLEL
+
+  deallocate( U , V )
+  deallocate( delta_O , delta_D )
+
+  call ezfio_set_dmc_dress_dmc_delta_h(delta1_det)
+  deallocate( delta1_det )
+
+end
+
+
+
+
+
+! _______________________________________________________________________________________________________
+!
+!     [ delta_SVD ]_kl = < dup_SVD ddn_SVD | H_tilde - H | psi >
+!                      = \sum_{i,j}  U_{i,k} V_{j,l} < dup_i ddn_j | H_tilde - H | psi >
+!
+subroutine obtenir_deltaSVD_2b(nsvd, n_TSVD, U, V, delta0_det, delta_O, delta_D)
+
+  implicit none
+
+  integer,          intent(in)  :: nsvd, n_TSVD
+  double precision, intent(in)  :: U(n_det_alpha_unique,nsvd), V(n_det_beta_unique,nsvd)
+  double precision, intent(in)  :: delta0_det(N_det)
+
+  double precision, intent(out) :: delta_O(1:n_TSVD,1:n_TSVD)
+  double precision, intent(out) :: delta_D(n_TSVD+1:nsvd)
+
+  integer                       :: n_tmp
+  integer                       :: k, l, ii, ii_i, ii_j
+  double precision, allocatable :: delta_tmp(:,:), delta1d_tmp(:)
+
+  n_tmp = n_TSVD + 1
+
+
+  ! --------------------------------------------------------------------------------
+  !
+  delta_O(1:n_TSVD,1:n_TSVD) = 0.d0
+ !$OMP PARALLEL DEFAULT(NONE)                                                  &
+ !$OMP          SHARED(n_TSVD, N_det, U, V, delta0_det, delta_O                &
+ !$OMP                , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
+ !$OMP          PRIVATE(k, l, ii, ii_i, ii_j, delta_tmp)
+  allocate( delta_tmp(1:n_TSVD,1:n_TSVD) )
+  delta_tmp(1:n_TSVD,1:n_TSVD) = 0.d0
+ !$OMP DO
+  do l = 1, n_TSVD
+    do k = 1, n_TSVD
+      do ii = 1, N_det
+        ii_i = psi_bilinear_matrix_rows   (ii)
+        ii_j = psi_bilinear_matrix_columns(ii)
+        delta_tmp(k,l) = delta_tmp(k,l) + U(ii_i,k) * V(ii_j,l) * delta0_det(ii)
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP CRITICAL
+  do l = 1, n_TSVD
+    do k = 1, n_TSVD
+      delta_O(k,l) = delta_O(k,l) + delta_tmp(k,l)
+    enddo
+  enddo
+ !$OMP END CRITICAL
+  deallocate(delta_tmp)
+ !$OMP END PARALLEL
+  !
+  ! --------------------------------------------------------------------------------
+
+
+
+  ! --------------------------------------------------------------------------------
+  !
+  delta_D(n_tmp:nsvd) = 0.d0
+ !$OMP PARALLEL DEFAULT(NONE)                                                  &
+ !$OMP          SHARED(nsvd, n_tmp, N_det, U, V, delta0_det, delta_D           &
+ !$OMP                , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
+ !$OMP          PRIVATE(l, ii, ii_i, ii_j, delta1d_tmp)
+  allocate( delta1d_tmp(n_tmp:nsvd) )
+  delta1d_tmp(n_tmp:nsvd) = 0.d0
+ !$OMP DO
+  do l = n_tmp, nsvd
+    do ii = 1, N_det
+      ii_i = psi_bilinear_matrix_rows   (ii)
+      ii_j = psi_bilinear_matrix_columns(ii)
+      delta1d_tmp(l) = delta1d_tmp(l) + U(ii_i,l) * V(ii_j,l) * delta0_det(ii)
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP CRITICAL
+  do l = n_tmp, nsvd
+    delta_D(l) = delta_D(l) + delta1d_tmp(l)
+  enddo
+ !$OMP END CRITICAL
+  deallocate(delta1d_tmp)
+ !$OMP END PARALLEL
+  !
+  ! --------------------------------------------------------------------------------
+
+  return
+end subroutine obtenir_deltaSVD_2b
+! _______________________________________________________________________________________________________
+! _______________________________________________________________________________________________________

devel/svdwf/delta_3bSVD_v0.irp.f

@@ -0,0 +1,164 @@
+program delta_3bSVD_v0
+
+  BEGIN_DOC
+  ! !!!
+  END_DOC
+
+  implicit none
+
+  read_wf = .True.
+  touch read_wf
+
+  call run()
+
+end 
+
+
+
+subroutine run()
+
+  implicit none
+
+  integer                       :: ii, ii_i, ii_j, k, l
+  integer                       :: na, nb, nsvd
+  integer                       :: n_tmp, n_TSVD
+  double precision, allocatable :: U(:,:), V(:,:), S(:)
+
+  double precision, allocatable :: delta0_det(:), delta1_det(:), deltaSVD_kl(:,:)
+  double precision, allocatable :: delta_tmp(:)
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  ! read SVD vectors
+  call ezfio_get_spindeterminants_n_svd_coefs(nsvd)
+  allocate( U(na,nsvd), S(nsvd), V(nb,nsvd) )
+  call ezfio_get_spindeterminants_psi_svd_alpha(U)
+  call ezfio_get_spindeterminants_psi_svd_beta (V)
+  call ezfio_get_spindeterminants_psi_svd_coefs(S)
+
+  allocate( delta0_det(N_det) )
+  call ezfio_get_dmc_dress_dmc_delta_h(delta0_det)
+
+  allocate( deltaSVD_kl(nsvd,nsvd) )
+  deltaSVD_kl(1:nsvd,1:nsvd) = 0.d0
+  call obtenir_deltaSVD_kl(nsvd, U, V, delta0_det, deltaSVD_kl)
+
+
+
+  ! ---------------------------------------------
+  ! parameters
+  n_TSVD = 4
+  ! ---------------------------------------------
+
+
+
+  n_tmp = n_TSVD + 1
+
+  ! [ delta ]_mn = \sum_{k,l}  U_{m,k} delta_SVD_{k,l} V_{n,l}
+  allocate( delta1_det(N_det) )
+  delta1_det(1:N_det) = 0.d0
+
+ !$OMP PARALLEL DEFAULT(NONE)                                                    &
+ !$OMP          SHARED(nsvd, n_TSVD, n_tmp, N_det, U, V, deltaSVD_kl, delta1_det &
+ !$OMP                , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns)   &
+ !$OMP          PRIVATE(k, l, ii, ii_i, ii_j, delta_tmp)
+
+  allocate( delta_tmp(N_det) )
+  delta_tmp(1:N_det) = 0.d0
+
+ !$OMP DO
+  do ii = 1, N_det
+    ii_i = psi_bilinear_matrix_rows   (ii)
+    ii_j = psi_bilinear_matrix_columns(ii)
+
+    do l = 1, n_TSVD
+      do k = 1, nsvd
+        delta_tmp(ii) = delta_tmp(ii) + U(ii_i,k) * V(ii_j,l) * deltaSVD_kl(k,l)
+      enddo
+    enddo
+    do l = n_tmp, nsvd
+      do k = 1, n_TSVD
+        delta_tmp(ii) = delta_tmp(ii) + U(ii_i,k) * V(ii_j,l) * deltaSVD_kl(k,l)
+      enddo
+    enddo
+
+  enddo
+ !$OMP END DO
+
+ !$OMP CRITICAL
+  do ii = 1, N_det
+    delta1_det(ii) = delta1_det(ii) + delta_tmp(ii)
+  enddo
+ !$OMP END CRITICAL
+
+  deallocate( delta_tmp )
+ !$OMP END PARALLEL
+
+  call ezfio_set_dmc_dress_dmc_delta_h(delta1_det)
+
+  deallocate( U , S , V )
+  deallocate( deltaSVD_kl )
+  deallocate( delta0_det , delta1_det )
+
+end
+
+
+
+
+
+! _______________________________________________________________________________________________________
+!
+!     [ delta_SVD ]_kl = < dup_SVD ddn_SVD | H_tilde - H | psi >
+!                      = \sum_{i,j}  U_{i,k} V_{j,l} < dup_i ddn_j | H_tilde - H | psi >
+!
+subroutine obtenir_deltaSVD_kl(nsvd, U, V, delta0_det, deltaSVD_kl)
+
+  implicit none
+
+  integer,          intent(in)  :: nsvd
+  double precision, intent(in)  :: U(n_det_alpha_unique,nsvd), V(n_det_beta_unique,nsvd)
+  double precision, intent(in)  :: delta0_det(N_det)
+
+  double precision, intent(out) :: deltaSVD_kl(nsvd,nsvd)
+
+  integer                       :: k, l, ii, ii_i, ii_j
+  double precision, allocatable :: delta_tmp(:,:)
+
+  deltaSVD_kl(1:nsvd,1:nsvd) = 0.d0
+
+ !$OMP PARALLEL DEFAULT(NONE)                                                  &
+ !$OMP          SHARED(nsvd, N_det, U, V, delta0_det, deltaSVD_kl              &
+ !$OMP                , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
+ !$OMP          PRIVATE(k, l, ii, ii_i, ii_j, delta_tmp)
+
+  allocate( delta_tmp(nsvd,nsvd) )
+  delta_tmp(1:nsvd,1:nsvd) = 0.d0
+
+ !$OMP DO
+  do l = 1, nsvd
+    do k = 1, nsvd
+      do ii = 1, N_det
+        ii_i = psi_bilinear_matrix_rows   (ii)
+        ii_j = psi_bilinear_matrix_columns(ii)
+        delta_tmp(k,l) = delta_tmp(k,l) + U(ii_i,k) * V(ii_j,l) * delta0_det(ii)
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+
+ !$OMP CRITICAL
+  do l = 1, nsvd
+    do k = 1, nsvd
+      deltaSVD_kl(k,l) = deltaSVD_kl(k,l) + delta_tmp(k,l)
+    enddo
+  enddo
+ !$OMP END CRITICAL
+
+  deallocate(delta_tmp)
+ !$OMP END PARALLEL
+
+  return
+end subroutine obtenir_deltaSVD_kl
+! _______________________________________________________________________________________________________
+! _______________________________________________________________________________________________________

devel/svdwf/delta_3bSVD_v1.irp.f

@@ -0,0 +1,195 @@
+program delta_3bSVD_v1
+
+  BEGIN_DOC
+  ! !!!
+  END_DOC
+
+  implicit none
+
+  read_wf = .True.
+  touch read_wf
+
+  call run()
+
+end 
+
+
+
+subroutine run()
+
+  implicit none
+
+  integer                       :: ii, ii_i, ii_j, k, l
+  integer                       :: na, nb, nsvd
+  integer                       :: n_tmp, n_TSVD
+  double precision, allocatable :: U(:,:), V(:,:), S(:)
+
+  double precision, allocatable :: delta0_det(:), delta1_det(:)
+  double precision, allocatable :: deltaSVD1_kl(:,:), deltaSVD2_kl(:,:)
+  double precision, allocatable :: delta_tmp(:)
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  call ezfio_get_spindeterminants_n_svd_coefs(nsvd)
+
+  ! read SVD vectors
+  allocate( u(na,nsvd) , v(nb,nsvd) )
+  call ezfio_get_spindeterminants_psi_svd_alpha(U)
+  call ezfio_get_spindeterminants_psi_svd_beta (V)
+
+!  allocate( s(nsvd) )
+!  call ezfio_get_spindeterminants_psi_svd_coefs(S)
+
+  allocate( delta0_det(N_det) )
+  call ezfio_get_dmc_dress_dmc_delta_h(delta0_det)
+
+
+  ! ---------------------------------------------
+  !               parameters
+
+  n_TSVD = 50
+
+  print *, " ---  delta_3bSVD_v1  ---"
+  print *, " n_TSVD =", n_TSVD
+  print *, " tot    =", nsvd * n_TSVD + &
+                        (nsvd-n_TSVD)*n_TSVD 
+
+  !
+  ! ---------------------------------------------
+
+  n_tmp = n_TSVD + 1
+
+  allocate( deltaSVD1_kl(1:nsvd,1:n_TSVD) , deltaSVD2_kl(1:n_TSVD,n_tmp:nsvd) )
+  call obtenir_deltaSVD_3b(nsvd, n_TSVD, U, V, delta0_det, deltaSVD1_kl, deltaSVD2_kl)
+  deallocate( delta0_det )
+
+  ! [ delta ]_mn = \sum_{k,l}  U_{m,k} delta_SVD_{k,l} V_{n,l}
+  allocate( delta1_det(N_det) )
+  delta1_det(1:N_det) = 0.d0
+
+ !$OMP PARALLEL DEFAULT(NONE)                                                                &
+ !$OMP          SHARED(nsvd, n_TSVD, n_tmp, N_det, U, V, delta1_det, deltaSVD1_kl            &
+ !$OMP                , deltaSVD2_kl, psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
+ !$OMP          PRIVATE(k, l, ii, ii_i, ii_j, delta_tmp)
+  allocate( delta_tmp(N_det) )
+  delta_tmp(1:N_det) = 0.d0
+ !$OMP DO
+  do ii = 1, N_det
+    ii_i = psi_bilinear_matrix_rows   (ii)
+    ii_j = psi_bilinear_matrix_columns(ii)
+    do l = 1, n_TSVD
+      do k = 1, nsvd
+        delta_tmp(ii) = delta_tmp(ii) + U(ii_i,k) * V(ii_j,l) * deltaSVD1_kl(k,l)
+      enddo
+    enddo
+    do l = n_tmp, nsvd
+      do k = 1, n_TSVD
+        delta_tmp(ii) = delta_tmp(ii) + U(ii_i,k) * V(ii_j,l) * deltaSVD2_kl(k,l)
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP CRITICAL
+  do ii = 1, N_det
+    delta1_det(ii) = delta1_det(ii) + delta_tmp(ii)
+  enddo
+ !$OMP END CRITICAL
+  deallocate( delta_tmp )
+ !$OMP END PARALLEL
+
+!  deallocate( S )
+  deallocate( U , V )
+  deallocate( deltaSVD1_kl, deltaSVD2_kl )
+
+  call ezfio_set_dmc_dress_dmc_delta_h(delta1_det)
+  deallocate( delta1_det )
+
+end
+
+
+
+
+
+! _______________________________________________________________________________________________________
+!
+!     [ delta_SVD ]_kl = < dup_SVD ddn_SVD | H_tilde - H | psi >
+!                      = \sum_{i,j}  U_{i,k} V_{j,l} < dup_i ddn_j | H_tilde - H | psi >
+!
+subroutine obtenir_deltaSVD_3b(nsvd, n_TSVD, U, V, delta0_det, deltaSVD1_kl, deltaSVD2_kl)
+
+  implicit none
+
+  integer,          intent(in)  :: nsvd, n_TSVD
+  double precision, intent(in)  :: U(n_det_alpha_unique,nsvd), V(n_det_beta_unique,nsvd)
+  double precision, intent(in)  :: delta0_det(N_det)
+
+  double precision, intent(out) :: deltaSVD1_kl(1:nsvd,1:n_TSVD)
+  double precision, intent(out) :: deltaSVD2_kl(1:n_TSVD,n_TSVD+1:nsvd)
+
+  integer                       :: n_tmp
+  integer                       :: k, l, ii, ii_i, ii_j
+  double precision, allocatable :: delta_tmp(:,:)
+
+  n_tmp = n_TSVD + 1
+  deltaSVD1_kl(1:nsvd,1:n_TSVD)     = 0.d0
+  deltaSVD2_kl(1:n_TSVD,n_tmp:nsvd) = 0.d0
+
+ !$OMP PARALLEL DEFAULT(NONE)                                                  &
+ !$OMP          SHARED(nsvd, n_TSVD, N_det, U, V, delta0_det, deltaSVD1_kl     &
+ !$OMP                , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
+ !$OMP          PRIVATE(k, l, ii, ii_i, ii_j, delta_tmp)
+  allocate( delta_tmp(1:nsvd,1:n_TSVD) )
+  delta_tmp(1:nsvd,1:n_TSVD) = 0.d0
+ !$OMP DO
+  do l = 1, n_TSVD
+    do k = 1, nsvd
+      do ii = 1, N_det
+        ii_i = psi_bilinear_matrix_rows   (ii)
+        ii_j = psi_bilinear_matrix_columns(ii)
+        delta_tmp(k,l) = delta_tmp(k,l) + U(ii_i,k) * V(ii_j,l) * delta0_det(ii)
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP CRITICAL
+  do l = 1, n_TSVD
+    do k = 1, nsvd
+      deltaSVD1_kl(k,l) = deltaSVD1_kl(k,l) + delta_tmp(k,l)
+    enddo
+  enddo
+ !$OMP END CRITICAL
+  deallocate(delta_tmp)
+ !$OMP END PARALLEL
+
+ !$OMP PARALLEL DEFAULT(NONE)                                                     &
+ !$OMP          SHARED(nsvd, n_TSVD, n_tmp, N_det, U, V, delta0_det, deltaSVD2_kl &
+ !$OMP                , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns)    &
+ !$OMP          PRIVATE(k, l, ii, ii_i, ii_j, delta_tmp)
+  allocate( delta_tmp(1:n_TSVD,n_tmp:nsvd) )
+  delta_tmp(1:n_TSVD,n_tmp:nsvd) = 0.d0
+ !$OMP DO
+  do l = n_tmp, nsvd
+    do k = 1, n_TSVD
+      do ii = 1, N_det
+        ii_i = psi_bilinear_matrix_rows   (ii)
+        ii_j = psi_bilinear_matrix_columns(ii)
+        delta_tmp(k,l) = delta_tmp(k,l) + U(ii_i,k) * V(ii_j,l) * delta0_det(ii)
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP CRITICAL
+  do l = n_tmp, nsvd
+    do k = 1, n_TSVD
+      deltaSVD2_kl(k,l) = deltaSVD2_kl(k,l) + delta_tmp(k,l)
+    enddo
+  enddo
+ !$OMP END CRITICAL
+  deallocate(delta_tmp)
+ !$OMP END PARALLEL
+
+  return
+end subroutine obtenir_deltaSVD_3b
+! _______________________________________________________________________________________________________
+! _______________________________________________________________________________________________________

devel/svdwf/delta_4bTSVD_v0.irp.f

@@ -0,0 +1,305 @@
+program delta_4bTSVD_v0
+
+  BEGIN_DOC
+  ! !!!
+  END_DOC
+
+  implicit none
+
+  read_wf = .True.
+  touch read_wf
+
+  call run()
+
+end 
+
+
+
+subroutine run()
+
+  implicit none
+
+  integer                       :: ii, ii_i, ii_j, k, l
+  integer                       :: na, nb, nsvd
+  integer                       :: n_TSVD, La, lla, Lb, llb
+  integer                       :: n_tmp
+  double precision, allocatable :: U(:,:), V(:,:)
+
+  double precision, allocatable :: delta0_det(:), delta1_det(:)
+  double precision, allocatable :: delta_O(:,:), delta_D(:), delta_A(:,:), delta_B(:,:)
+  double precision, allocatable :: delta_tmp(:)
+
+  double precision              :: t1, t2
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  call ezfio_get_spindeterminants_n_svd_coefs(nsvd)
+  allocate( u(na,nsvd) , v(nb,nsvd) )
+  
+  print *, ' start read SVD vectors'
+  call wall_time(t1)
+  call ezfio_get_spindeterminants_psi_svd_alpha(U)
+  call ezfio_get_spindeterminants_psi_svd_beta (V)
+  call wall_time(t2)
+  print *, ' end read SVD vectors after (min)', (t2-t1)/60.d0
+
+  allocate( delta0_det(N_det) )
+  call ezfio_get_dmc_dress_dmc_delta_h(delta0_det)
+
+
+  ! ---------------------------------------------
+  ! ---------------------------------------------
+  !               parameters
+  !
+  !n_TSVD = 100
+  read *, n_TSVD
+
+  !La     = nsvd
+  !lla    = 3
+  read *, La
+  read *, lla
+
+  !Lb     = nsvd
+  !llb    = 3
+  read *, Lb
+  read *, llb
+
+  print *, " ---  delta_4bTSVD_v0  ---"
+  print *, " n_TSVD =", n_TSVD
+  print *, " La     =", La
+  print *, " lla    =", lla
+  print *, " Lb     =", Lb
+  print *, " llb    =", llb
+  print *, " tot    =", (La-n_TSVD)*lla + &
+                        (Lb-n_TSVD)*llb + &
+                        n_TSVD * n_TSVD + &
+                        nsvd - n_TSVD
+  !
+  ! ---------------------------------------------
+  ! ---------------------------------------------
+  ! ---------------------------------------------
+
+  n_tmp = n_TSVD + 1
+
+  allocate( delta_O(1:n_TSVD,1:n_TSVD) )
+  allocate( delta_A(n_tmp:La,1:lla)    ) 
+  allocate( delta_B(1:llb,n_tmp:Lb)    )
+  allocate( delta_D(n_tmp:nsvd)        ) 
+  call obtenir_deltaSVD_4b( nsvd, n_TSVD, La, lla, Lb, llb, U, V, delta0_det &
+                          , delta_O, delta_A, delta_B, delta_D )
+  deallocate( delta0_det )
+
+  allocate( delta1_det(N_det) )
+  delta1_det(1:N_det) = 0.d0
+
+ !$OMP PARALLEL DEFAULT(NONE)                                                  &
+ !$OMP          SHARED(nsvd, n_TSVD, n_tmp, La, lla, Lb, llb, N_det, U, V      &
+ !$OMP                , delta1_det, delta_O, delta_D, delta_A, delta_B         &
+ !$OMP                , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
+ !$OMP          PRIVATE(k, l, ii, ii_i, ii_j, delta_tmp)
+  allocate( delta_tmp(N_det) )
+  delta_tmp(1:N_det) = 0.d0
+ !$OMP DO
+  do ii = 1, N_det
+    ii_i = psi_bilinear_matrix_rows   (ii)
+    ii_j = psi_bilinear_matrix_columns(ii)
+    do l = 1, n_TSVD
+      delta_tmp(ii) = delta_tmp(ii) + U(ii_i,l) * V(ii_j,l) * delta_D(l)
+      do k = 1, n_TSVD
+        delta_tmp(ii) = delta_tmp(ii) + U(ii_i,k) * V(ii_j,l) * delta_O(k,l)
+      enddo
+    enddo
+    do l = 1, lla
+      do k = n_tmp, La
+        delta_tmp(ii) = delta_tmp(ii) + U(ii_i,k) * V(ii_j,l) * delta_A(k,l)
+      enddo
+    enddo
+    do l = n_tmp, Lb
+      do k = 1, llb
+        delta_tmp(ii) = delta_tmp(ii) + U(ii_i,k) * V(ii_j,l) * delta_B(k,l)
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP CRITICAL
+  do ii = 1, N_det
+    delta1_det(ii) = delta1_det(ii) + delta_tmp(ii)
+  enddo
+ !$OMP END CRITICAL
+  deallocate( delta_tmp )
+ !$OMP END PARALLEL
+
+  deallocate( U , V )
+  deallocate( delta_O, delta_A, delta_B, delta_D )
+
+  call ezfio_set_dmc_dress_dmc_delta_h(delta1_det)
+  deallocate( delta1_det )
+
+end
+
+
+
+
+
+! _______________________________________________________________________________________________________
+!
+!     [ delta_SVD ]_kl = < dup_SVD ddn_SVD | H_tilde - H | psi >
+!                      = \sum_{i,j}  U_{i,k} V_{j,l} < dup_i ddn_j | H_tilde - H | psi >
+!
+subroutine obtenir_deltaSVD_4b( nsvd, n_TSVD, La, lla, Lb, llb, U, V, delta0_det &
+                              , delta_O, delta_A, delta_B, delta_D )
+
+  implicit none
+
+  integer,          intent(in)  :: nsvd, n_TSVD, La, lla, Lb, llb
+  double precision, intent(in)  :: U(n_det_alpha_unique,nsvd), V(n_det_beta_unique,nsvd)
+  double precision, intent(in)  :: delta0_det(N_det)
+
+  double precision, intent(out) :: delta_O(1:n_TSVD,1:n_TSVD)
+  double precision, intent(out) :: delta_A(n_TSVD+1:La,1:lla)
+  double precision, intent(out) :: delta_B(1:llb,n_TSVD+1:Lb)
+  double precision, intent(out) :: delta_D(n_TSVD+1:nsvd)
+
+  integer                       :: n_tmp
+  integer                       :: k, l, ii, ii_i, ii_j
+  double precision, allocatable :: delta_tmp(:,:), delta1d_tmp(:)
+
+  n_tmp = n_TSVD + 1
+
+
+  ! --------------------------------------------------------------------------------
+  !
+  delta_O(1:n_TSVD,1:n_TSVD) = 0.d0
+ !$OMP PARALLEL DEFAULT(NONE)                                                  &
+ !$OMP          SHARED(n_TSVD, N_det, U, V, delta0_det, delta_O                &
+ !$OMP                , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
+ !$OMP          PRIVATE(k, l, ii, ii_i, ii_j, delta_tmp)
+  allocate( delta_tmp(1:n_TSVD,1:n_TSVD) )
+  delta_tmp(1:n_TSVD,1:n_TSVD) = 0.d0
+ !$OMP DO
+  do l = 1, n_TSVD
+    do k = 1, n_TSVD
+      do ii = 1, N_det
+        ii_i = psi_bilinear_matrix_rows   (ii)
+        ii_j = psi_bilinear_matrix_columns(ii)
+        delta_tmp(k,l) = delta_tmp(k,l) + U(ii_i,k) * V(ii_j,l) * delta0_det(ii)
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP CRITICAL
+  do l = 1, n_TSVD
+    do k = 1, n_TSVD
+      delta_O(k,l) = delta_O(k,l) + delta_tmp(k,l)
+    enddo
+  enddo
+ !$OMP END CRITICAL
+  deallocate(delta_tmp)
+ !$OMP END PARALLEL
+  !
+  ! --------------------------------------------------------------------------------
+
+
+
+  ! --------------------------------------------------------------------------------
+  !
+  delta_D(n_tmp:nsvd) = 0.d0
+ !$OMP PARALLEL DEFAULT(NONE)                                                  &
+ !$OMP          SHARED(nsvd, n_tmp, N_det, U, V, delta0_det, delta_D           &
+ !$OMP                , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
+ !$OMP          PRIVATE(l, ii, ii_i, ii_j, delta1d_tmp)
+  allocate( delta1d_tmp(n_tmp:nsvd) )
+  delta1d_tmp(n_tmp:nsvd) = 0.d0
+ !$OMP DO
+  do l = n_tmp, nsvd
+    do ii = 1, N_det
+      ii_i = psi_bilinear_matrix_rows   (ii)
+      ii_j = psi_bilinear_matrix_columns(ii)
+      delta1d_tmp(l) = delta1d_tmp(l) + U(ii_i,l) * V(ii_j,l) * delta0_det(ii)
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP CRITICAL
+  do l = n_tmp, nsvd
+    delta_D(l) = delta_D(l) + delta1d_tmp(l)
+  enddo
+ !$OMP END CRITICAL
+  deallocate(delta1d_tmp)
+ !$OMP END PARALLEL
+  !
+  ! --------------------------------------------------------------------------------
+
+
+
+
+  ! --------------------------------------------------------------------------------
+  !
+  delta_A(n_tmp:La,1:lla) = 0.d0
+ !$OMP PARALLEL DEFAULT(NONE)                                                  &
+ !$OMP          SHARED(n_tmp, La, lla, N_det, U, V, delta0_det, delta_A        &
+ !$OMP                , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
+ !$OMP          PRIVATE(k, l, ii, ii_i, ii_j, delta_tmp)
+  allocate( delta_tmp(n_tmp:La,1:lla) )
+  delta_tmp(n_tmp:La,1:lla) = 0.d0
+ !$OMP DO
+  do l = 1, lla
+    do k = n_tmp, La
+      do ii = 1, N_det
+        ii_i = psi_bilinear_matrix_rows   (ii)
+        ii_j = psi_bilinear_matrix_columns(ii)
+        delta_tmp(k,l) = delta_tmp(k,l) + U(ii_i,k) * V(ii_j,l) * delta0_det(ii)
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP CRITICAL
+  do l = 1, lla
+    do k = n_tmp, La
+      delta_A(k,l) = delta_A(k,l) + delta_tmp(k,l)
+    enddo
+  enddo
+ !$OMP END CRITICAL
+  deallocate(delta_tmp)
+ !$OMP END PARALLEL
+  !
+  ! --------------------------------------------------------------------------------
+
+
+
+  ! --------------------------------------------------------------------------------
+  !
+  delta_B(1:llb,n_tmp:Lb) = 0.d0
+ !$OMP PARALLEL DEFAULT(NONE)                                                  &
+ !$OMP          SHARED(n_tmp, Lb, llb, N_det, U, V, delta0_det, delta_B        &
+ !$OMP                , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
+ !$OMP          PRIVATE(k, l, ii, ii_i, ii_j, delta_tmp)
+  allocate( delta_tmp(1:llb,n_tmp:Lb) )
+  delta_tmp(1:llb,n_tmp:Lb) = 0.d0
+ !$OMP DO
+  do l = n_tmp, Lb
+    do k = 1, llb
+      do ii = 1, N_det
+        ii_i = psi_bilinear_matrix_rows   (ii)
+        ii_j = psi_bilinear_matrix_columns(ii)
+        delta_tmp(k,l) = delta_tmp(k,l) + U(ii_i,k) * V(ii_j,l) * delta0_det(ii)
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP CRITICAL
+  do l = n_tmp, Lb
+    do k = 1, llb
+      delta_B(k,l) = delta_B(k,l) + delta_tmp(k,l)
+    enddo
+  enddo
+ !$OMP END CRITICAL
+  deallocate(delta_tmp)
+ !$OMP END PARALLEL
+  !
+  ! --------------------------------------------------------------------------------
+
+  return
+end subroutine obtenir_deltaSVD_4b
+! _______________________________________________________________________________________________________
+! _______________________________________________________________________________________________________

devel/svdwf/delta_FSVD_v0.irp.f

@@ -0,0 +1,250 @@
+program delta_FSVD_v0
+
+  BEGIN_DOC
+  ! !!!
+  END_DOC
+
+  implicit none
+
+  read_wf = .True.
+  touch read_wf
+
+  my_grid_becke  = .True.
+  my_n_pt_r_grid = 30
+  my_n_pt_a_grid = 170
+  touch  my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
+
+  extra_grid_type_sgn = 1
+  touch extra_grid_type_sgn
+
+  my_extra_grid_becke = .False.
+  touch my_extra_grid_becke
+
+  print*,'Warning : the Becke grid parameters are automatically set to '
+  print*,'my_n_pt_a_grid = ',my_n_pt_a_grid
+  print*,'my_n_pt_r_grid = ',my_n_pt_r_grid
+  if(linear_tc) then
+   three_body_h_tc = .False.
+   touch three_body_h_tc
+   grad_squared = .False.
+   touch grad_squared
+  endif
+  if(read_tc_ints) then
+   call read_fcidump_1_tc
+  endif
+
+  call run()
+
+end 
+
+
+
+subroutine run()
+
+  implicit none
+
+  integer                       :: ii, ii_i, ii_j, k, l
+  integer                       :: na, nb, nsvd
+  double precision, allocatable :: U(:,:), V(:,:), S(:)
+  double precision, allocatable :: deltaDet_ex(:), deltaDet_ap(:), deltaSVD_kl(:,:)
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  ! read SVD vectors
+  call ezfio_get_spindeterminants_n_svd_coefs(nsvd)
+  allocate( U(na,nsvd), S(nsvd), V(nb,nsvd) )
+  call ezfio_get_spindeterminants_psi_svd_alpha(U)
+  call ezfio_get_spindeterminants_psi_svd_beta (V)
+  call ezfio_get_spindeterminants_psi_svd_coefs(S)
+
+  !allocate( deltaSVD_kk(nsvd) )
+  !call obtenir_deltaSVD_kk(nsvd, U, V, deltaSVD_kk)
+  allocate( deltaSVD_kl(nsvd,nsvd) )
+  call obtenir_deltaSVD_kl(nsvd, U, V, deltaSVD_kl)
+
+  allocate( deltaDet_ex(N_det) , deltaDet_ap(N_det) )
+  do ii = 1, N_det
+    ii_i = psi_bilinear_matrix_rows   (ii)
+    ii_j = psi_bilinear_matrix_columns(ii)
+
+    deltaDet_ex(ii) = 0.d0
+    deltaDet_ap(ii) = 0.d0
+    do k = 1, nsvd
+      deltaDet_ap(ii) = deltaDet_ap(ii) + U(ii_i,k) * V(ii_j,k) * deltaSVD_kl(k,k)
+      do l = 1, nsvd
+        deltaDet_ex(ii) = deltaDet_ex(ii) + U(ii_i,k) * V(ii_j,l) * deltaSVD_kl(k,l)
+      enddo
+    enddo
+
+    print *, deltaDet_ex(ii) , deltaDet_ap(ii)
+  enddo
+
+  !call ezfio_set_dmc_dress_dmc_delta_h(delta_Det_ex)
+
+  deallocate( U , S , V )
+  deallocate( deltaSVD_kl )
+  deallocate( deltaDet_ex , deltaDet_ap )
+
+end
+
+
+
+
+! _______________________________________________________________________________________________________
+!
+!     [ delta_SVD ]_kk = < dup_SVD ddn_SVD | H_tilde - H | psi >
+!                      = \sum_{i,j}  U_{i,k} V_{j,k} < dup_i ddn_j | H_tilde - H | psi >
+!
+subroutine obtenir_deltaSVD_kk(nsvd, U, V, deltaSVD_kk)
+
+  implicit none
+
+  integer,          intent(in)  :: nsvd
+  double precision, intent(in)  :: U(n_det_alpha_unique,nsvd), V(n_det_beta_unique,nsvd)
+  double precision, intent(out) :: deltaSVD_kk(nsvd)
+
+  integer                       :: i_state, na, nb
+  integer                       :: k, ii, jj, ii_i, ii_j, jj_i, jj_j
+  double precision              :: tmp_k, tmp_ij, coef_jj
+
+  integer(bit_kind)             :: det_ii(N_int,2), det_jj(N_int,2)
+  double precision              :: hmono, heff, hderiv, hthree, htilde_ij, hij, delta_mat
+
+  PROVIDE scalar_mu_r_pot_physicist_mo deriv_mu_r_pot_physicist_mo
+  PROVIDE three_body_3_index three_body_3_index_exch_12 three_body_3_index_exch_13 three_body_3_index_exch_23
+  PROVIDE three_body_5_index three_body_5_index_exch_13 three_body_5_index_exch_32
+  PROVIDE three_body_4_index three_body_4_index_exch_12 three_body_4_index_exch_12_part
+
+
+  i_state = 1
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  deltaSVD_kk(:) = 0.d0
+  do k = 1, nsvd
+
+    tmp_k = 0.d0
+    do ii = 1, N_det
+      ii_i = psi_bilinear_matrix_rows   (ii)
+      ii_j = psi_bilinear_matrix_columns(ii)
+
+      det_ii(:,1) = psi_det_alpha_unique(:,ii_i)
+      det_ii(:,2) = psi_det_beta_unique (:,ii_j)
+
+      !tmp_ij = < dup_i ddn_j | H_tilde - H | psi >
+      tmp_ij = 0.d0
+      do jj = 1, N_det
+        jj_i = psi_bilinear_matrix_rows   (jj)
+        jj_j = psi_bilinear_matrix_columns(jj)
+
+        coef_jj     = psi_bilinear_matrix_values(jj,i_state) 
+        det_jj(:,1) = psi_det_alpha_unique(:,jj_i)
+        det_jj(:,2) = psi_det_beta_unique (:,jj_j)
+
+        call htilde_mat(det_ii, det_jj, hmono, heff, hderiv, hthree, htilde_ij)
+        call i_H_j(det_ii, det_jj, N_int, hij)
+        delta_mat = htilde_ij - hij
+
+        tmp_ij = tmp_ij + coef_jj * delta_mat
+      enddo
+      
+      tmp_k = tmp_k + U(ii_i,k) * V(ii_j,k) * tmp_ij
+    enddo
+
+    deltaSVD_kk(k) = tmp_k
+  enddo
+
+  return
+end subroutine obtenir_deltaSVD_kk
+! _______________________________________________________________________________________________________
+! _______________________________________________________________________________________________________
+
+
+
+
+
+
+! _______________________________________________________________________________________________________
+!
+!     [ delta_SVD ]_kl = < dup_SVD ddn_SVD | H_tilde - H | psi >
+!                      = \sum_{i,j}  U_{i,k} V_{j,l} < dup_i ddn_j | H_tilde - H | psi >
+!
+subroutine obtenir_deltaSVD_kl(nsvd, U, V, deltaSVD_kl)
+
+  implicit none
+
+  integer,          intent(in)  :: nsvd
+  double precision, intent(in)  :: U(n_det_alpha_unique,nsvd), V(n_det_beta_unique,nsvd)
+  double precision, intent(out) :: deltaSVD_kl(nsvd,nsvd)
+
+  integer                       :: i_state, na, nb
+  integer                       :: k, l, ii, jj, ii_i, ii_j, jj_i, jj_j
+  double precision              :: tmp_kl, tmp_ij, coef_jj
+
+  integer(bit_kind)             :: det_ii(N_int,2), det_jj(N_int,2)
+  double precision              :: hmono, heff, hderiv, hthree, htilde_ij, hij, delta_mat
+
+  PROVIDE scalar_mu_r_pot_physicist_mo deriv_mu_r_pot_physicist_mo
+  PROVIDE three_body_3_index three_body_3_index_exch_12 three_body_3_index_exch_13 three_body_3_index_exch_23
+  PROVIDE three_body_5_index three_body_5_index_exch_13 three_body_5_index_exch_32
+  PROVIDE three_body_4_index three_body_4_index_exch_12 three_body_4_index_exch_12_part
+
+  i_state = 1
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  ! ! !
+  det_ii(:,1) = psi_det_alpha_unique(:,1)
+  det_ii(:,2) = psi_det_beta_unique (:,1)
+  det_jj(:,1) = psi_det_alpha_unique(:,1)
+  det_jj(:,2) = psi_det_beta_unique (:,1)
+  call htilde_mat(det_ii, det_jj, hmono, heff, hderiv, hthree, htilde_ij)
+  call i_H_j(det_ii, det_jj, N_int, hij)
+  ! ! !
+
+
+  print *, ' --- start delta SVD calcul ---'
+
+  deltaSVD_kl(:,:) = 0.d0
+  do k = 1, nsvd
+    do l = 1, nsvd
+
+      tmp_kl = 0.d0
+      do ii = 1, N_det
+        ii_i = psi_bilinear_matrix_rows   (ii)
+        ii_j = psi_bilinear_matrix_columns(ii)
+
+        det_ii(:,1) = psi_det_alpha_unique(:,ii_i)
+        det_ii(:,2) = psi_det_beta_unique (:,ii_j)
+
+        !tmp_ij = < dup_i ddn_j | H_tilde - H | psi >
+        tmp_ij = 0.d0
+        do jj = 1, N_det
+          jj_i = psi_bilinear_matrix_rows   (jj)
+          jj_j = psi_bilinear_matrix_columns(jj)
+
+          coef_jj     = psi_bilinear_matrix_values(jj,i_state) 
+          det_jj(:,1) = psi_det_alpha_unique(:,jj_i)
+          det_jj(:,2) = psi_det_beta_unique (:,jj_j)
+
+          call htilde_mat(det_ii, det_jj, hmono, heff, hderiv, hthree, htilde_ij)
+          call i_H_j(det_ii, det_jj, N_int, hij)
+          delta_mat = htilde_ij - hij
+
+          tmp_ij = tmp_ij + coef_jj * delta_mat
+        enddo
+      
+        tmp_kl = tmp_kl + U(ii_i,k) * V(ii_j,l) * tmp_ij
+      enddo
+
+      deltaSVD_kl(k,l) = tmp_kl
+    enddo
+  enddo
+
+  print *, ' --- end delta SVD calcul ---'
+
+  return
+end subroutine obtenir_deltaSVD_kl
+! _______________________________________________________________________________________________________
+! _______________________________________________________________________________________________________

devel/svdwf/delta_FSVD_v1.irp.f

@@ -0,0 +1,197 @@
+program delta_FSVD_v1
+
+  BEGIN_DOC
+  ! !!!
+  END_DOC
+
+  implicit none
+
+  read_wf = .True.
+  touch read_wf
+
+  my_grid_becke  = .True.
+  my_n_pt_r_grid = 30
+  my_n_pt_a_grid = 170
+  touch  my_grid_becke my_n_pt_r_grid my_n_pt_a_grid
+
+  extra_grid_type_sgn = 1
+  touch extra_grid_type_sgn
+
+  my_extra_grid_becke = .False.
+  touch my_extra_grid_becke
+
+  print*,'Warning : the Becke grid parameters are automatically set to '
+  print*,'my_n_pt_a_grid = ',my_n_pt_a_grid
+  print*,'my_n_pt_r_grid = ',my_n_pt_r_grid
+  if(linear_tc) then
+   three_body_h_tc = .False.
+   touch three_body_h_tc
+   grad_squared = .False.
+   touch grad_squared
+  endif
+  if(read_tc_ints) then
+   call read_fcidump_1_tc
+  endif
+
+  call run()
+
+end 
+
+
+
+subroutine run()
+
+  implicit none
+
+  integer                       :: ii, ii_i, ii_j, k, l
+  integer                       :: na, nb, nsvd
+  double precision, allocatable :: U(:,:), V(:,:), S(:)
+  double precision, allocatable :: deltaDet_ex(:), deltaDet_ap(:), deltaSVD_kl(:,:)
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  ! read SVD vectors
+  call ezfio_get_spindeterminants_n_svd_coefs(nsvd)
+  allocate( U(na,nsvd), S(nsvd), V(nb,nsvd) )
+  call ezfio_get_spindeterminants_psi_svd_alpha(U)
+  call ezfio_get_spindeterminants_psi_svd_beta (V)
+  call ezfio_get_spindeterminants_psi_svd_coefs(S)
+
+  !allocate( deltaSVD_kk(nsvd) )
+  !call obtenir_deltaSVD_kk(nsvd, U, V, deltaSVD_kk)
+  allocate( deltaSVD_kl(nsvd,nsvd) )
+  call obtenir_deltaSVD_kl(nsvd, U, V, deltaSVD_kl)
+
+  allocate( deltaDet_ex(N_det) , deltaDet_ap(N_det) )
+  do ii = 1, N_det
+    ii_i = psi_bilinear_matrix_rows   (ii)
+    ii_j = psi_bilinear_matrix_columns(ii)
+
+    deltaDet_ex(ii) = 0.d0
+!    deltaDet_ap(ii) = 0.d0
+    do k = 1, nsvd
+!      deltaDet_ap(ii) = deltaDet_ap(ii) + U(ii_i,k) * V(ii_j,k) * deltaSVD_kl(k,k)
+      do l = 1, nsvd
+        deltaDet_ex(ii) = deltaDet_ex(ii) + U(ii_i,k) * V(ii_j,l) * deltaSVD_kl(k,l)
+      enddo
+    enddo
+
+!    print *, deltaDet_ex(ii) , deltaDet_ap(ii)
+  enddo
+
+  call ezfio_set_dmc_dress_dmc_delta_h(deltaDet_ex)
+
+  deallocate( U , S , V )
+  deallocate( deltaSVD_kl )
+  deallocate( deltaDet_ex , deltaDet_ap )
+
+end
+
+
+
+
+
+! _______________________________________________________________________________________________________
+!
+!     [ delta_SVD ]_kl = < dup_SVD ddn_SVD | H_tilde - H | psi >
+!                      = \sum_{i,j}  U_{i,k} V_{j,l} < dup_i ddn_j | H_tilde - H | psi >
+!
+subroutine obtenir_deltaSVD_kl(nsvd, U, V, deltaSVD_kl)
+
+  use bitmasks
+  implicit none
+
+  integer,          intent(in)  :: nsvd
+  double precision, intent(in)  :: U(n_det_alpha_unique,nsvd), V(n_det_beta_unique,nsvd)
+  double precision, intent(out) :: deltaSVD_kl(nsvd,nsvd)
+
+  integer                       :: i_state
+  integer                       :: k, l, ii, jj, ii_i, ii_j, jj_i, jj_j
+
+  integer(bit_kind)             :: det_ii(N_int,2), det_jj(N_int,2)
+  double precision              :: hmono, heff, hderiv, hthree, htilde_ij, hij, delta_mat
+
+  double precision, allocatable :: delta_det(:)
+
+  PROVIDE scalar_mu_r_pot_physicist_mo deriv_mu_r_pot_physicist_mo
+  PROVIDE three_body_3_index three_body_3_index_exch_12 three_body_3_index_exch_13 three_body_3_index_exch_23
+  PROVIDE three_body_5_index three_body_5_index_exch_13 three_body_5_index_exch_32
+  PROVIDE three_body_4_index three_body_4_index_exch_12 three_body_4_index_exch_12_part
+
+
+  i_state = 1
+
+  ! ! !
+  det_ii(:,1) = psi_det_alpha_unique(:,1)
+  det_ii(:,2) = psi_det_beta_unique (:,1)
+  det_jj(:,1) = psi_det_alpha_unique(:,1)
+  det_jj(:,2) = psi_det_beta_unique (:,1)
+  call htilde_mat(det_ii, det_jj, hmono, heff, hderiv, hthree, htilde_ij)
+  call i_H_j(det_ii, det_jj, N_int, hij)
+  ! ! !
+
+  print *, ' --- start delta SVD calcul ---'
+
+  ! -------------------------------------------------------------------------
+  ! < dup_i ddn_j | H_tilde - H | psi >
+  allocate( delta_det(N_det) )
+  delta_det(:) = 0.d0
+
+ !$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8)                   &
+ !$OMP SHARED(N_det, i_state, N_int, psi_bilinear_matrix_rows          &
+ !$OMP      , psi_bilinear_matrix_columns, psi_bilinear_matrix_values  &
+ !$OMP      , psi_det_alpha_unique, psi_det_beta_unique, delta_det)    &
+ !$OMP PRIVATE(ii, ii_i, ii_j, jj, jj_i, jj_j, det_ii, det_jj          &
+ !$OMP       , hmono, heff, hderiv, hthree, htilde_ij, hij)
+  do ii = 1, N_det
+    ii_i = psi_bilinear_matrix_rows   (ii)
+    ii_j = psi_bilinear_matrix_columns(ii)
+
+    det_ii(:,1) = psi_det_alpha_unique(:,ii_i)
+    det_ii(:,2) = psi_det_beta_unique (:,ii_j)
+
+    do jj = 1, N_det
+      jj_i = psi_bilinear_matrix_rows   (jj)
+      jj_j = psi_bilinear_matrix_columns(jj)
+
+      det_jj(:,1) = psi_det_alpha_unique(:,jj_i)
+      det_jj(:,2) = psi_det_beta_unique (:,jj_j)
+
+      call htilde_mat(det_ii, det_jj, hmono, heff, hderiv, hthree, htilde_ij)
+      call i_H_j(det_ii, det_jj, N_int, hij)
+
+      delta_det(ii) = delta_det(ii) + (htilde_ij-hij) * psi_bilinear_matrix_values(jj,i_state) 
+    enddo
+  enddo
+ !$OMP END PARALLEL DO
+  ! -------------------------------------------------------------------------
+
+  
+  !call dset_order(delta_det, psi_bilinear_matrix_order, N_det)
+
+  deltaSVD_kl(:,:) = 0.d0
+ !$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8)                   &
+ !$OMP SHARED(nsvd, N_det, U, V, delta_det, deltaSVD_kl                &
+ !$OMP      , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns)   &
+ !$OMP PRIVATE(k, l, ii, ii_i, ii_j)
+  do l = 1, nsvd
+    do k = 1, nsvd
+      do ii = 1, N_det
+        ii_i = psi_bilinear_matrix_rows   (ii)
+        ii_j = psi_bilinear_matrix_columns(ii)
+
+        deltaSVD_kl(k,l) = deltaSVD_kl(k,l) + U(ii_i,k) * V(ii_j,l) * delta_det(ii)
+      enddo
+    enddo
+  enddo
+ !$OMP END PARALLEL DO
+
+  deallocate( delta_det )
+
+  print *, ' --- end delta SVD calcul ---'
+
+  return
+end subroutine obtenir_deltaSVD_kl
+! _______________________________________________________________________________________________________
+! _______________________________________________________________________________________________________

devel/svdwf/delta_FSVD_v2.irp.f

@@ -0,0 +1,145 @@
+program delta_FSVD_v2
+
+  BEGIN_DOC
+  ! !!!
+  END_DOC
+
+  implicit none
+
+  read_wf = .True.
+  touch read_wf
+
+  call run()
+
+end 
+
+
+
+subroutine run()
+
+  implicit none
+
+  integer                       :: ii, ii_i, ii_j, k, l
+  integer                       :: na, nb, nsvd
+  double precision, allocatable :: U(:,:), V(:,:), S(:)
+
+  double precision, allocatable :: delta0_det(:), delta1_det(:), deltaSVD_kl(:,:)
+  double precision, allocatable :: delta_tmp(:)
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  ! read SVD vectors
+  call ezfio_get_spindeterminants_n_svd_coefs(nsvd)
+  allocate( U(na,nsvd), S(nsvd), V(nb,nsvd) )
+  call ezfio_get_spindeterminants_psi_svd_alpha(U)
+  call ezfio_get_spindeterminants_psi_svd_beta (V)
+  call ezfio_get_spindeterminants_psi_svd_coefs(S)
+
+  allocate( delta0_det(N_det) )
+  call ezfio_get_dmc_dress_dmc_delta_h(delta0_det)
+
+  allocate( deltaSVD_kl(nsvd,nsvd) )
+  deltaSVD_kl(:,:) = 0.d0
+  call obtenir_deltaSVD_kl(nsvd, U, V, delta0_det, deltaSVD_kl)
+
+  ! [ delta ]_mn = \sum_{k,l}  U_{m,k} delta_SVD_{k,l} V_{n,l}
+  allocate( delta1_det(N_det) )
+  delta1_det(1:N_det) = 0.d0
+
+ !$OMP PARALLEL DEFAULT(NONE)                                                  &
+ !$OMP          SHARED(nsvd, N_det, U, V, deltaSVD_kl, delta1_det              &
+ !$OMP                , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
+ !$OMP          PRIVATE(k, l, ii, ii_i, ii_j, delta_tmp)
+
+  allocate( delta_tmp(N_det) )
+  delta_tmp(1:N_det) = 0.d0
+
+ !$OMP DO
+  do ii = 1, N_det
+    ii_i = psi_bilinear_matrix_rows   (ii)
+    ii_j = psi_bilinear_matrix_columns(ii)
+    do l = 1, nsvd
+      do k = 1, nsvd
+        delta_tmp(ii) = delta_tmp(ii) + U(ii_i,k) * V(ii_j,l) * deltaSVD_kl(k,l)
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+
+ !$OMP CRITICAL
+  do ii = 1, N_det
+    delta1_det(ii) = delta1_det(ii) + delta_tmp(ii)
+  enddo
+ !$OMP END CRITICAL
+
+  deallocate( delta_tmp )
+ !$OMP END PARALLEL
+
+  call ezfio_set_dmc_dress_dmc_delta_h(delta1_det)
+
+  deallocate( U , S , V )
+  deallocate( deltaSVD_kl )
+  deallocate( delta0_det , delta1_det )
+
+end
+
+
+
+
+
+! _______________________________________________________________________________________________________
+!
+!     [ delta_SVD ]_kl = < dup_SVD ddn_SVD | H_tilde - H | psi >
+!                      = \sum_{i,j}  U_{i,k} V_{j,l} < dup_i ddn_j | H_tilde - H | psi >
+!
+subroutine obtenir_deltaSVD_kl(nsvd, U, V, delta0_det, deltaSVD_kl)
+
+  implicit none
+
+  integer,          intent(in)  :: nsvd
+  double precision, intent(in)  :: U(n_det_alpha_unique,nsvd), V(n_det_beta_unique,nsvd)
+  double precision, intent(in)  :: delta0_det(N_det)
+
+  double precision, intent(out) :: deltaSVD_kl(nsvd,nsvd)
+
+  integer                       :: k, l, ii, ii_i, ii_j
+  double precision, allocatable :: delta_tmp(:,:)
+
+  deltaSVD_kl(1:nsvd,1:nsvd) = 0.d0
+
+ !$OMP PARALLEL DEFAULT(NONE)                                                  &
+ !$OMP          SHARED(nsvd, N_det, U, V, delta0_det, deltaSVD_kl              &
+ !$OMP                , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
+ !$OMP          PRIVATE(k, l, ii, ii_i, ii_j, delta_tmp)
+
+  allocate( delta_tmp(nsvd,nsvd) )
+  delta_tmp(1:nsvd,1:nsvd) = 0.d0
+
+ !$OMP DO
+  do l = 1, nsvd
+    do k = 1, nsvd
+      do ii = 1, N_det
+        ii_i = psi_bilinear_matrix_rows   (ii)
+        ii_j = psi_bilinear_matrix_columns(ii)
+        delta_tmp(k,l) = delta_tmp(k,l) + U(ii_i,k) * V(ii_j,l) * delta0_det(ii)
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+
+ !$OMP CRITICAL
+  do l = 1, nsvd
+    do k = 1, nsvd
+      deltaSVD_kl(k,l) = deltaSVD_kl(k,l) + delta_tmp(k,l)
+    enddo
+  enddo
+ !$OMP END CRITICAL
+
+  deallocate(delta_tmp)
+ !$OMP END PARALLEL
+
+  return
+end subroutine obtenir_deltaSVD_kl
+! _______________________________________________________________________________________________________
+! _______________________________________________________________________________________________________

devel/svdwf/delta_diagSVD_v0.irp.f

@@ -0,0 +1,147 @@
+program delta_diagSVD_v0
+
+  BEGIN_DOC
+  ! !!!
+  END_DOC
+
+  implicit none
+
+  read_wf = .True.
+  touch read_wf
+
+  call run()
+
+end 
+
+
+
+subroutine run()
+
+  implicit none
+
+  integer                       :: ii, ii_i, ii_j, k
+  integer                       :: na, nb, nsvd, n_TSVD
+  double precision, allocatable :: U(:,:), V(:,:), S(:)
+
+  double precision, allocatable :: delta0_det(:), delta1_det(:), deltaSVD_kk(:)
+  double precision, allocatable :: delta_tmp(:)
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  ! read SVD vectors
+  call ezfio_get_spindeterminants_n_svd_coefs(nsvd)
+
+  allocate( U(na,nsvd) , V(nb,nsvd) )
+  call ezfio_get_spindeterminants_psi_svd_alpha(U)
+  call ezfio_get_spindeterminants_psi_svd_beta (V)
+
+  allocate( delta0_det(N_det) )
+  call ezfio_get_dmc_dress_dmc_delta_h(delta0_det)
+
+  allocate( deltaSVD_kk(nsvd) )
+  deltaSVD_kk(1:nsvd) = 0.d0
+  call obtenir_deltaSVD_kk(nsvd, U, V, delta0_det, deltaSVD_kk)
+  deallocate( delta0_det )
+
+
+  ! ---------------------------------------------
+  !                parameters
+
+  n_TSVD = nsvd
+
+  print *, " ---  delta_diagSVD_v0  ---"
+  print *, " n_TSVD =", n_TSVD
+  print *, " tot    =", n_TSVD
+
+  !
+  ! ---------------------------------------------
+
+
+  ! [ delta ]_mn = \sum_{k}  U_{m,k} delta_SVD_{k,k} V_{n,k}
+  allocate( delta1_det(N_det) )
+  delta1_det(:) = 0.d0
+
+ !$OMP PARALLEL DEFAULT(NONE)                                                  &
+ !$OMP          SHARED(n_TSVD, N_det, U, V, deltaSVD_kk, delta1_det            &
+ !$OMP                , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
+ !$OMP          PRIVATE(k, ii, ii_i, ii_j, delta_tmp)
+  allocate( delta_tmp(N_det) )
+  delta_tmp(:) = 0.d0
+ !$OMP DO
+  do ii = 1, N_det
+    ii_i = psi_bilinear_matrix_rows   (ii)
+    ii_j = psi_bilinear_matrix_columns(ii)
+    do k = 1, n_TSVD
+      delta_tmp(ii) = delta_tmp(ii) + U(ii_i,k) * V(ii_j,k) * deltaSVD_kk(k)
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP CRITICAL
+  do ii = 1, N_det
+    delta1_det(ii) = delta1_det(ii) + delta_tmp(ii)
+  enddo
+ !$OMP END CRITICAL
+  deallocate( delta_tmp )
+ !$OMP END PARALLEL
+
+  deallocate( U , V )
+  deallocate( deltaSVD_kk )
+
+  call ezfio_set_dmc_dress_dmc_delta_h(delta1_det)
+  deallocate( delta1_det )
+
+
+end
+
+
+
+
+
+! _______________________________________________________________________________________________________
+!
+!     [ delta_SVD ]_kk = < dup_SVD ddn_SVD | H_tilde - H | psi >
+!                      = \sum_{i,j}  U_{i,k} V_{j,k} < dup_i ddn_j | H_tilde - H | psi >
+!
+subroutine obtenir_deltaSVD_kk(nsvd, U, V, delta0_det, deltaSVD_kk)
+
+  implicit none
+
+  integer,          intent(in)  :: nsvd
+  double precision, intent(in)  :: U(n_det_alpha_unique,nsvd), V(n_det_beta_unique,nsvd)
+  double precision, intent(in)  :: delta0_det(N_det)
+
+  double precision, intent(out) :: deltaSVD_kk(nsvd)
+
+  integer                       :: k, ii, ii_i, ii_j
+  double precision, allocatable :: delta_tmp(:)
+
+  deltaSVD_kk(1:nsvd) = 0.d0
+
+ !$OMP PARALLEL DEFAULT(NONE)                                                  &
+ !$OMP          SHARED(nsvd, N_det, U, V, delta0_det, deltaSVD_kk              &
+ !$OMP                , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns) &
+ !$OMP          PRIVATE(k, ii, ii_i, ii_j, delta_tmp)
+  allocate( delta_tmp(nsvd) )
+  delta_tmp(1:nsvd) = 0.d0
+ !$OMP DO
+  do k = 1, nsvd
+    do ii = 1, N_det
+      ii_i = psi_bilinear_matrix_rows   (ii)
+      ii_j = psi_bilinear_matrix_columns(ii)
+      delta_tmp(k) = delta_tmp(k) + U(ii_i,k) * V(ii_j,k) * delta0_det(ii)
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP CRITICAL
+  do k = 1, nsvd
+    deltaSVD_kk(k) = deltaSVD_kk(k) + delta_tmp(k)
+  enddo
+ !$OMP END CRITICAL
+  deallocate(delta_tmp)
+ !$OMP END PARALLEL
+
+  return
+end subroutine obtenir_deltaSVD_kk
+! _______________________________________________________________________________________________________
+! _______________________________________________________________________________________________________

devel/svdwf/delta_svd_v1.irp.f

@@ -0,0 +1,221 @@
+program delta_svd_v1
+
+  BEGIN_DOC
+  ! !!!
+  END_DOC
+
+  implicit none
+
+  read_wf = .true.
+  TOUCH read_wf
+
+  call run()
+
+end 
+
+
+
+subroutine run()
+
+  implicit none
+
+  integer                       :: ii, ii_i, ii_j, k, l
+  integer                       :: na, nb, nsvd
+  double precision, allocatable :: U(:,:), V(:,:), S(:)
+  double precision, allocatable :: deltaDet_ex(:), deltaDet_ap(:), deltaSVD_kl(:,:)
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  ! read SVD vectors
+  call ezfio_get_spindeterminants_n_svd_coefs(nsvd)
+  allocate( U(na,nsvd), S(nsvd), V(nb,nsvd) )
+  call ezfio_get_spindeterminants_psi_svd_alpha(U)
+  call ezfio_get_spindeterminants_psi_svd_beta (V)
+  call ezfio_get_spindeterminants_psi_svd_coefs(S)
+
+  !allocate( deltaSVD_kk(nsvd) )
+  !call obtenir_deltaSVD_kk(nsvd, U, V, deltaSVD_kk)
+  allocate( deltaSVD_kl(nsvd,nsvd) )
+  call obtenir_deltaSVD_kl(nsvd, U, V, deltaSVD_kl)
+
+  allocate( deltaDet_ex(N_det) , deltaDet_ap(N_det) )
+  do ii = 1, N_det
+    ii_i = psi_bilinear_matrix_rows   (ii)
+    ii_j = psi_bilinear_matrix_columns(ii)
+
+    deltaDet_ex(ii) = 0.d0
+    deltaDet_ap(ii) = 0.d0
+    do k = 1, nsvd
+      deltaDet_ap(ii) = deltaDet_ap(ii) + U(ii_i,k) * V(ii_j,k) * deltaSVD_kl(k,k)
+      do l = 1, nsvd
+        deltaDet_ex(ii) = deltaDet_ex(ii) + U(ii_i,k) * V(ii_j,l) * deltaSVD_kl(k,l)
+      enddo
+    enddo
+
+    print *, deltaDet_ex(ii) , deltaDet_ap(ii)
+  enddo
+
+  !call ezfio_set_dmc_dress_dmc_delta_h(delta_Det_ex)
+
+  deallocate( U , S , V )
+  deallocate( deltaSVD_kl )
+  deallocate( deltaDet_ex , deltaDet_ap )
+
+end
+
+
+
+
+! _______________________________________________________________________________________________________
+!
+!     [ delta_SVD ]_kk = < dup_SVD ddn_SVD | H_tilde - H | psi >
+!                      = \sum_{i,j}  U_{i,k} V_{j,k} < dup_i ddn_j | H_tilde - H | psi >
+!
+subroutine obtenir_deltaSVD_kk(nsvd, U, V, deltaSVD_kk)
+
+  implicit none
+
+  integer,          intent(in)  :: nsvd
+  double precision, intent(in)  :: U(n_det_alpha_unique,nsvd), V(n_det_beta_unique,nsvd)
+  double precision, intent(out) :: deltaSVD_kk(nsvd)
+
+  integer                       :: i_state, na, nb
+  integer                       :: k, ii, jj, ii_i, ii_j, jj_i, jj_j
+  double precision              :: tmp_k, tmp_ij, coef_jj
+
+  integer(bit_kind)             :: det_ii(N_int,2), det_jj(N_int,2)
+  double precision              :: hmono, heff, hderiv, hthree, htilde_ij, hij, delta_mat
+
+  PROVIDE scalar_mu_r_pot_physicist_mo deriv_mu_r_pot_physicist_mo
+  PROVIDE three_body_3_index three_body_3_index_exch_12 three_body_3_index_exch_13 three_body_3_index_exch_23
+  PROVIDE three_body_5_index three_body_5_index_exch_13 three_body_5_index_exch_32
+  PROVIDE three_body_4_index three_body_4_index_exch_12 three_body_4_index_exch_12_part
+
+
+  i_state = 1
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  deltaSVD_kk(:) = 0.d0
+  do k = 1, nsvd
+
+    tmp_k = 0.d0
+    do ii = 1, N_det
+      ii_i = psi_bilinear_matrix_rows   (ii)
+      ii_j = psi_bilinear_matrix_columns(ii)
+
+      det_ii(:,1) = psi_det_alpha_unique(:,ii_i)
+      det_ii(:,2) = psi_det_beta_unique (:,ii_j)
+
+      !tmp_ij = < dup_i ddn_j | H_tilde - H | psi >
+      tmp_ij = 0.d0
+      do jj = 1, N_det
+        jj_i = psi_bilinear_matrix_rows   (jj)
+        jj_j = psi_bilinear_matrix_columns(jj)
+
+        coef_jj     = psi_bilinear_matrix_values(jj,i_state) 
+        det_jj(:,1) = psi_det_alpha_unique(:,jj_i)
+        det_jj(:,2) = psi_det_beta_unique (:,jj_j)
+
+        call htilde_mat(det_ii, det_jj, hmono, heff, hderiv, hthree, htilde_ij)
+        call i_H_j(det_ii, det_jj, N_int, hij)
+        delta_mat = htilde_ij - hij
+
+        tmp_ij = tmp_ij + coef_jj * delta_mat
+      enddo
+      
+      tmp_k = tmp_k + U(ii_i,k) * V(ii_j,k) * tmp_ij
+    enddo
+
+    deltaSVD_kk(k) = tmp_k
+  enddo
+
+  return
+end subroutine obtenir_deltaSVD_kk
+! _______________________________________________________________________________________________________
+! _______________________________________________________________________________________________________
+
+
+
+
+
+
+! _______________________________________________________________________________________________________
+!
+!     [ delta_SVD ]_kl = < dup_SVD ddn_SVD | H_tilde - H | psi >
+!                      = \sum_{i,j}  U_{i,k} V_{j,l} < dup_i ddn_j | H_tilde - H | psi >
+!
+subroutine obtenir_deltaSVD_kl(nsvd, U, V, deltaSVD_kl)
+
+  implicit none
+
+  integer,          intent(in)  :: nsvd
+  double precision, intent(in)  :: U(n_det_alpha_unique,nsvd), V(n_det_beta_unique,nsvd)
+  double precision, intent(out) :: deltaSVD_kl(nsvd,nsvd)
+
+  integer                       :: i_state, na, nb
+  integer                       :: k, l, ii, jj, ii_i, ii_j, jj_i, jj_j
+  double precision              :: tmp_kl, tmp_ij, coef_jj
+
+  integer(bit_kind)             :: det_ii(N_int,2), det_jj(N_int,2)
+  double precision              :: hmono, heff, hderiv, hthree, htilde_ij, hij, delta_mat
+
+  PROVIDE scalar_mu_r_pot_physicist_mo deriv_mu_r_pot_physicist_mo
+  PROVIDE three_body_3_index three_body_3_index_exch_12 three_body_3_index_exch_13 three_body_3_index_exch_23
+  PROVIDE three_body_5_index three_body_5_index_exch_13 three_body_5_index_exch_32
+  PROVIDE three_body_4_index three_body_4_index_exch_12 three_body_4_index_exch_12_part
+
+  i_state = 1
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  ! ! !
+  det_ii(:,1) = psi_det_alpha_unique(:,1)
+  det_ii(:,2) = psi_det_beta_unique (:,1)
+  det_jj(:,1) = psi_det_alpha_unique(:,1)
+  det_jj(:,2) = psi_det_beta_unique (:,1)
+  call htilde_mat(det_ii, det_jj, hmono, heff, hderiv, hthree, htilde_ij)
+  call i_H_j(det_ii, det_jj, N_int, hij)
+  ! ! !
+
+  deltaSVD_kl(:,:) = 0.d0
+  do k = 1, nsvd
+    do l = 1, nsvd
+
+      tmp_kl = 0.d0
+      do ii = 1, N_det
+        ii_i = psi_bilinear_matrix_rows   (ii)
+        ii_j = psi_bilinear_matrix_columns(ii)
+
+        det_ii(:,1) = psi_det_alpha_unique(:,ii_i)
+        det_ii(:,2) = psi_det_beta_unique (:,ii_j)
+
+        !tmp_ij = < dup_i ddn_j | H_tilde - H | psi >
+        tmp_ij = 0.d0
+        do jj = 1, N_det
+          jj_i = psi_bilinear_matrix_rows   (jj)
+          jj_j = psi_bilinear_matrix_columns(jj)
+
+          coef_jj     = psi_bilinear_matrix_values(jj,i_state) 
+          det_jj(:,1) = psi_det_alpha_unique(:,jj_i)
+          det_jj(:,2) = psi_det_beta_unique (:,jj_j)
+
+          call htilde_mat(det_ii, det_jj, hmono, heff, hderiv, hthree, htilde_ij)
+          call i_H_j(det_ii, det_jj, N_int, hij)
+          delta_mat = htilde_ij - hij
+
+          tmp_ij = tmp_ij + coef_jj * delta_mat
+        enddo
+      
+        tmp_kl = tmp_kl + U(ii_i,k) * V(ii_j,l) * tmp_ij
+      enddo
+
+      deltaSVD_kl(k,l) = tmp_kl
+    enddo
+  enddo
+
+  return
+end subroutine obtenir_deltaSVD_kl
+! _______________________________________________________________________________________________________
+! _______________________________________________________________________________________________________

devel/svdwf/delta_svd_v2.irp.f

@@ -0,0 +1,167 @@
+program delta_svd_v2
+
+  BEGIN_DOC
+  ! !!!
+  END_DOC
+
+  implicit none
+
+  read_wf = .true.
+  TOUCH read_wf
+
+  call run()
+
+end 
+
+
+
+subroutine run()
+
+  implicit none
+
+  integer                       :: ii, ii_i, ii_j, k, l
+  integer                       :: na, nb, nsvd
+  double precision, allocatable :: U(:,:), V(:,:), S(:)
+  double precision, allocatable :: deltaDet_ex(:), deltaDet_ap(:), deltaSVD_kl(:,:)
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  ! read SVD vectors
+  call ezfio_get_spindeterminants_n_svd_coefs(nsvd)
+  allocate( U(na,nsvd), S(nsvd), V(nb,nsvd) )
+  call ezfio_get_spindeterminants_psi_svd_alpha(U)
+  call ezfio_get_spindeterminants_psi_svd_beta (V)
+  call ezfio_get_spindeterminants_psi_svd_coefs(S)
+
+  !allocate( deltaSVD_kk(nsvd) )
+  !call obtenir_deltaSVD_kk(nsvd, U, V, deltaSVD_kk)
+  allocate( deltaSVD_kl(nsvd,nsvd) )
+  call obtenir_deltaSVD_kl(nsvd, U, V, deltaSVD_kl)
+
+  allocate( deltaDet_ex(N_det) , deltaDet_ap(N_det) )
+  do ii = 1, N_det
+    ii_i = psi_bilinear_matrix_rows   (ii)
+    ii_j = psi_bilinear_matrix_columns(ii)
+
+    deltaDet_ex(ii) = 0.d0
+    deltaDet_ap(ii) = 0.d0
+    do k = 1, nsvd
+      deltaDet_ap(ii) = deltaDet_ap(ii) + U(ii_i,k) * V(ii_j,k) * deltaSVD_kl(k,k)
+      do l = 1, nsvd
+        deltaDet_ex(ii) = deltaDet_ex(ii) + U(ii_i,k) * V(ii_j,l) * deltaSVD_kl(k,l)
+      enddo
+    enddo
+
+    print *, deltaDet_ex(ii) , deltaDet_ap(ii)
+  enddo
+
+  !call ezfio_set_dmc_dress_dmc_delta_h(delta_Det_ex)
+
+  deallocate( U , S , V )
+  deallocate( deltaSVD_kl )
+  deallocate( deltaDet_ex , deltaDet_ap )
+
+end
+
+
+
+
+
+! _______________________________________________________________________________________________________
+!
+!     [ delta_SVD ]_kl = < dup_SVD ddn_SVD | H_tilde - H | psi >
+!                      = \sum_{i,j}  U_{i,k} V_{j,l} < dup_i ddn_j | H_tilde - H | psi >
+!
+subroutine obtenir_deltaSVD_kl(nsvd, U, V, deltaSVD_kl)
+
+  implicit none
+
+  integer,          intent(in)  :: nsvd
+  double precision, intent(in)  :: U(n_det_alpha_unique,nsvd), V(n_det_beta_unique,nsvd)
+  double precision, intent(out) :: deltaSVD_kl(nsvd,nsvd)
+
+  integer                       :: i_state
+  integer                       :: k, l, ii, jj, ii_i, ii_j, jj_i, jj_j
+
+  integer(bit_kind)             :: det_ii(N_int,2), det_jj(N_int,2)
+  double precision              :: hmono, heff, hderiv, hthree, htilde_ij, hij, delta_mat
+
+  double precision, allocatable :: delta_det(:)
+
+ PROVIDE scalar_mu_r_pot_physicist_mo deriv_mu_r_pot_physicist_mo
+ PROVIDE three_body_3_index three_body_3_index_exch_12 three_body_3_index_exch_13 three_body_3_index_exch_23
+ PROVIDE three_body_5_index three_body_5_index_exch_13 three_body_5_index_exch_32
+ PROVIDE three_body_4_index three_body_4_index_exch_12 three_body_4_index_exch_12_part
+
+
+  i_state = 1
+
+  ! ! !
+  det_ii(:,1) = psi_det_alpha_unique(:,1)
+  det_ii(:,2) = psi_det_beta_unique (:,1)
+  det_jj(:,1) = psi_det_alpha_unique(:,1)
+  det_jj(:,2) = psi_det_beta_unique (:,1)
+  call htilde_mat(det_ii, det_jj, hmono, heff, hderiv, hthree, htilde_ij)
+  call i_H_j(det_ii, det_jj, N_int, hij)
+  ! ! !
+
+
+  ! -------------------------------------------------------------------------
+  ! < dup_i ddn_j | H_tilde - H | psi >
+  allocate( delta_det(N_det) )
+  delta_det(:) = 0.d0
+
+ !$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8)                   &
+ !$OMP SHARED(N_det, i_state, N_int, psi_bilinear_matrix_rows          &
+ !$OMP      , psi_bilinear_matrix_columns, psi_bilinear_matrix_values  &
+ !$OMP      , psi_det_alpha_unique, psi_det_beta_unique, delta_det)    &
+ !$OMP PRIVATE(ii, ii_i, ii_j, jj, jj_i, jj_j, det_ii, det_jj          &
+ !$OMP       , hmono, heff, hderiv, hthree, htilde_ij, hij)
+  do ii = 1, N_det
+    ii_i = psi_bilinear_matrix_rows   (ii)
+    ii_j = psi_bilinear_matrix_columns(ii)
+
+    det_ii(:,1) = psi_det_alpha_unique(:,ii_i)
+    det_ii(:,2) = psi_det_beta_unique (:,ii_j)
+
+    do jj = 1, N_det
+      jj_i = psi_bilinear_matrix_rows   (jj)
+      jj_j = psi_bilinear_matrix_columns(jj)
+
+      det_jj(:,1) = psi_det_alpha_unique(:,jj_i)
+      det_jj(:,2) = psi_det_beta_unique (:,jj_j)
+
+      call htilde_mat(det_ii, det_jj, hmono, heff, hderiv, hthree, htilde_ij)
+      call i_H_j(det_ii, det_jj, N_int, hij)
+
+      delta_det(ii) = delta_det(ii) + (htilde_ij-hij) * psi_bilinear_matrix_values(jj,i_state) 
+    enddo
+  enddo
+ !$OMP END PARALLEL DO
+  ! -------------------------------------------------------------------------
+
+
+  deltaSVD_kl(:,:) = 0.d0
+ !$OMP PARALLEL DO DEFAULT(NONE) SCHEDULE(dynamic,8)                   &
+ !$OMP SHARED(nsvd, N_det, U, V, delta_det, deltaSVD_kl                &
+ !$OMP      , psi_bilinear_matrix_rows, psi_bilinear_matrix_columns)   &
+ !$OMP PRIVATE(k, l, ii, ii_i, ii_j)
+  do l = 1, nsvd
+    do k = 1, nsvd
+      do ii = 1, N_det
+        ii_i = psi_bilinear_matrix_rows   (ii)
+        ii_j = psi_bilinear_matrix_columns(ii)
+
+        deltaSVD_kl(k,l) = deltaSVD_kl(k,l) + U(ii_i,k) * V(ii_j,l) * delta_det(ii)
+      enddo
+    enddo
+  enddo
+ !$OMP END PARALLEL DO
+
+  deallocate( delta_det )
+
+  return
+end subroutine obtenir_deltaSVD_kl
+! _______________________________________________________________________________________________________
+! _______________________________________________________________________________________________________

devel/svdwf/f2_work/decomp/PILC_decomp/T_decomp.py

@@ -0,0 +1,347 @@
+#!/usr/bin/env python
+
+from ezfio import ezfio
+import numpy as np
+import sys 
+
+import time
+from datetime import datetime
+
+import matplotlib.pyplot as plt
+#import seaborn as sns
+from matplotlib.colors import LogNorm
+
+# ____________________________________________________________________________________________
+#
+def read_AO_2eCoulomb():
+
+    lines = []
+    with open(ao_file) as f_in:
+        for line in f_in:
+            lines.append( float(line) )
+
+    J = np.zeros((ao_num2,ao_num2))
+
+    i_l = 0
+    for mu in range(ao_num):
+        for nu in range(ao_num):
+            ii = nu + ao_num * mu
+
+            for sig in range(ao_num):
+                for lam in range(ao_num):
+                    jj = lam + ao_num * sig
+
+                    J[ii,jj] = lines[i_l]
+                    i_l += 1
+
+    return(J)
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+
+# ____________________________________________________________________________________________
+#
+def read_H_det():
+
+    H_det = np.zeros((n_det_alpha*n_det_beta,n_det_alpha*n_det_beta))
+    with open("fort.7000") as f_in:
+        for line in f_in:
+            ll = line.split()
+
+            i  = int( ll[0] ) - 1
+            j  = int( ll[1] ) - 1
+            ii = j + n_det_beta * i
+
+            k  = int( ll[2] ) - 1
+            l  = int( ll[3] ) - 1
+            jj = l + n_det_beta * k
+
+            H_det[ii,jj] = float(ll[4])
+
+    return(H_det)
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+# ____________________________________________________________________________________________
+#
+def read_T():
+
+    lines = []
+    with open("ij_T_kl.dat") as f_in:
+        for line in f_in:
+            lines.append( float(line) )
+
+    T = np.zeros( (n_det_alpha*n_det_beta,n_det_alpha*n_det_beta) )
+
+    i_l = 0
+    for i in range(n_det_alpha):
+        for j in range(n_det_beta):
+            ii = j + n_det_beta * i
+
+            for k in range(n_det_alpha):
+                for l in range(n_det_beta):
+                    jj = l + n_det_beta * k
+
+                    T[ii,jj] = lines[i_l]
+                    i_l += 1
+
+    return(T)
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+
+# ____________________________________________________________________________________________
+#
+def check_symmetric(a, rtol=1e-05, atol=1e-08):
+    return( np.allclose(a, a.T, rtol=rtol, atol=atol) )
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+# ____________________________________________________________________________________________
+#
+def plot_mat(M, xstep, ystep, namefile):
+
+    Mp = np.abs(M) + 1e-15
+    ax = sns.heatmap(Mp, linewidths=0.0, rasterized=True, norm=LogNorm())
+
+    # x axis
+    ax.xaxis.tick_top()
+    xgrid = np.arange(1, M.shape[1]+1, xstep-1)
+    plt.xticks( np.arange(0, M.shape[1], xstep-1) + .5, xgrid )
+
+    # y axis
+    ygrid = np.arange(1, M.shape[0]+1, ystep-1)
+    plt.yticks( np.arange(0, M.shape[0], ystep-1) + .5, ygrid )
+
+    plt.savefig(namefile)
+
+    plt.clf()
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+# ____________________________________________________________________________________________
+#
+def incomplete_Cholesky(M, ma, mb, theta_CD):
+
+    D = np.zeros((ma,mb))
+    for lam in range(ma):
+        for sig in range(mb):
+            ii = sig + mb * lam
+            D[sig,lam] = M[ii,ii]
+
+    # find the maximum
+    val_max = np.amax(D)
+    ind_max = np.where(D == val_max)
+    sig_max = ind_max[0][0]
+    lam_max = ind_max[1][0]
+    ii_max  = sig_max + mb * lam_max
+    #print( sig_max, lam_max, D[sig_max,lam_max], val_max )
+
+    # define the initial resudual
+    mab  = ma * mb
+    R    = np.zeros((mab))
+    R[:] = M[:,ii_max]
+
+    m        = 0
+    L        = np.zeros((mab))
+    List_vec = []
+    while(val_max>theta_CD):
+
+        if(m>0):
+            # update the residual
+            for ii in range(mab):
+                sumii = 0
+                for i in range(m):
+                    sumii += List_vec[i][ii] * List_vec[i][ii_max]
+                R[ii] = M[ii,ii_max] - sumii
+            
+        # compute Cholesky vector
+        L = R / np.sqrt(val_max)
+        List_vec.append(L)
+
+        # update diagonals
+        for lam in range(ma):
+            for sig in range(mb):
+                ii = sig + mb * lam
+                D[sig,lam] = D[sig,lam] - L[ii]*L[ii]
+
+        m += 1
+  
+        # find the new maximum
+        val_max = np.amax(D)
+        ind_max = np.where(D == val_max)
+        sig_max = ind_max[0][0]
+        lam_max = ind_max[1][0]
+        ii_max  = sig_max + mb * lam_max
+    
+    return(m, List_vec)
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+
+# ____________________________________________________________________________________________
+#
+def err_p_estim(M, List_vec):
+
+    mM = M.shape[0]
+    mL = len(List_vec)
+
+    normM = np.linalg.norm(M)
+
+    L_CD = np.zeros((mM,mL))
+    for i in range(mL):
+        L_CD[:,i] = List_vec[i] 
+    print(" size of L_CD: {} MB\n".format( sys.getsizeof(L_CD) / 1024. ) )
+
+    err_p = 100. * np.linalg.norm( M - np.dot(L_CD, L_CD.T) ) / normM
+
+    return( L_CD, err_p , normM)
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+
+# ____________________________________________________________________________________________________________________________________
+# ____________________________________________________________________________________________________________________________________
+#
+if __name__=="__main__":
+
+    t_beg = time.time()
+
+    print("")
+    print(" date and time = {} \n".format(datetime.now().strftime("%d/%m/%Y %H:%M:%S")))
+
+
+    EZFIO_name = "/home/aammar/qp2/src/svdwf/f2_work/f2_fci"
+    ezfio.set_file(EZFIO_name)
+
+    # ------------------------------------------------------------------------------------------------------
+    #                                2-e integrals in AO basis
+    # ------------------------------------------------------------------------------------------------------
+
+    ao_num  = ezfio.get_ao_basis_ao_num()
+    ao_num2 = ao_num * ao_num
+    print(" nb of AO = {} \n".format(ao_num))
+
+    ao_file = "/home/aammar/qp2/src/svdwf/f2_work/ao_2eCoulombIntegrals.txt"
+    J = read_AO_2eCoulomb() 
+    print(" size of J: {} MB ".format( sys.getsizeof(J) / 1024. ) )
+    print(" J is symmetric ? {} ".format(check_symmetric(J)) )
+
+    #plot_mat(J, ao_num, ao_num, 'J.pdf')
+  
+    # pivoted incomplete Cholesky decomposition
+    theta_CD_J = 1e-02
+    m_J, List_vec_J = incomplete_Cholesky(J, ao_num, ao_num, theta_CD_J)
+    print(" nb of L_CD vectors = {} for theta = {}".format(m_J,theta_CD_J))
+
+    # check error
+    L_CD_J, err_p_J, normJ = err_p_estim(J, List_vec_J)
+    print(" norm of J = {} \n".format(normJ))
+    print(" error estimation on J = {} % \n".format(err_p_J))
+
+    #plot_mat(L_CD_J, 2, ao_num, 'L_CD_J.pdf')
+    # ------------------------------------------------------------------------------------------------------
+    # ------------------------------------------------------------------------------------------------------
+
+
+
+    print('\n \n \n')
+
+
+
+    # ------------------------------------------------------------------------------------------------------
+    #                                    < d_i d_j | T | d_k d_l >
+    # ------------------------------------------------------------------------------------------------------
+
+#    n_det_alpha = ezfio.get_spindeterminants_n_det_alpha()
+#    n_det_beta  = ezfio.get_spindeterminants_n_det_beta ()
+#    n_ab        = n_det_alpha * n_det_beta 
+#    print(" n_det_alpha = {}   ".format(n_det_alpha))
+#    print(" n_det_beta  = {} \n".format(n_det_beta ))
+#
+#    T = read_T() 
+#    print(" T is symmetric ? {} \n".format(check_symmetric(T)) )
+#
+#    plot_mat(T, 50, 50, 'T.pdf') 
+#
+#
+#    # pivoted incomplete Cholesky decomposition
+#    theta_CD_T = 1.5
+#    m_T, List_vec_T = incomplete_Cholesky(T, n_det_alpha, n_det_beta, theta_CD_T)
+#    print(" nb of L_CD vectors = {} for theta = {}".format(m_T,theta_CD_T))
+#
+#    # check error
+#    L_CD_T, err_p_T, normT = err_p_estim(T, List_vec_T)
+#    print(" norm of T = {} ".format(normT))
+#    print(" error estimation on T = {} % \n".format(err_p_T))
+#
+#    plot_mat(L_CD_T, 2, n_det_beta, 'L_CD_T.pdf')
+    # ------------------------------------------------------------------------------------------------------
+    # ------------------------------------------------------------------------------------------------------
+
+
+
+
+
+    print('\n \n \n')
+
+    
+    # ------------------------------------------------------------------------------------------------------
+    #                                    < d_i d_j | H | d_k d_l >
+    #                                             
+    #                            WARNING: this isn't semipositive definite
+    # ------------------------------------------------------------------------------------------------------
+#
+#    # get H_det
+#    n_det_alpha = ezfio.get_spindeterminants_n_det_alpha()
+#    n_det_beta  = ezfio.get_spindeterminants_n_det_beta ()
+#    n_ab        = n_det_alpha * n_det_beta 
+#    print(" n_det_alpha = {}   ".format(n_det_alpha))
+#    print(" n_det_beta  = {} \n".format(n_det_beta ))
+#
+#    H_det = read_H_det() 
+#    print(" size of H_det: {} MB ".format( sys.getsizeof(H_det) / 1024. ) )
+#    print(" H_det is symmetric ? {} \n".format(check_symmetric(H_det)) )
+#
+#    # plot H_det
+#    H_det = H_det + 1e-15
+#    plot_mat(H_det, 50, 50, 'H_det.pdf') 
+#
+#
+#    # pivoted incomplete Cholesky decomposition
+#    theta_CD_H_det = 1e-02 
+#    m_H_det, List_vec_H_det = incomplete_Cholesky(H_det, n_det_alpha, n_det_beta, theta_CD_H_det)
+#    print(" nb of L_CD_H_det vectors = {} for a precision of {}".format(m_H_det,theta_CD_H_det))
+#    #print(" size of L_CD_H_det: {} MB\n".format( sys.getsizeof(List_vec_H_det) / 1024. ) )
+#
+#    # check error
+#    L_CD_H_det, err_p_H_det, normH_det = err_p_estim(H_det, List_vec_H_det)
+#    print(" norm of H_det = {} \n".format(normH_det))
+#    print(" error estimation on H_det = {} % \n".format(err_p_H_det))
+#
+#    plot_mat(L_CD_H_det, 2, n_det_beta, 'L_CD_H_det.pdf')
+    # ------------------------------------------------------------------------------------------------------
+    # ------------------------------------------------------------------------------------------------------
+
+
+
+    print('\n\n')
+    t_end = time.time()
+    print(' end after {} min'.format((t_end-t_beg)/60.))
+# ____________________________________________________________________________________________________________________________________
+# ____________________________________________________________________________________________________________________________________
+# ____________________________________________________________________________________________________________________________________

devel/svdwf/f2_work/decomp/SVD_decomp/SVD_decomp.py

@@ -0,0 +1,348 @@
+#!/usr/bin/env python
+
+from ezfio import ezfio
+import numpy as np
+import sys 
+
+import time
+from datetime import datetime
+
+import matplotlib.pyplot as plt
+#import seaborn as sns
+from matplotlib.colors import LogNorm
+
+
+# ____________________________________________________________________________________________
+#
+def read_Hsvd():
+
+    Hsvd   = np.zeros((n_det_alpha*n_det_beta,n_det_alpha*n_det_beta))
+    n_zero = 0
+    with open("fort.7070") as f_in:
+    #with open("fort.7071") as f_in:
+        for line in f_in:
+            ll = line.split()
+
+            i  = int( ll[0] ) - 1
+            j  = int( ll[1] ) - 1
+            ii = j + n_det_beta * i
+
+            k  = int( ll[2] ) - 1
+            l  = int( ll[3] ) - 1
+            jj = l + n_det_beta * k
+
+            Hsvd[ii,jj] = float(ll[4])
+            if( abs(Hsvd[ii,jj]) <= 1e-12):
+                n_zero += 1
+
+    print(' nb of zero element in Hsvd = {}/{}'.format(
+                   n_zero, n_det_alpha*n_det_beta*n_det_alpha*n_det_beta    ))
+    print(' %  of zero element in Hsvd = {}\n'.format(
+            100. * n_zero / (n_det_alpha*n_det_beta*n_det_alpha*n_det_beta) ))
+    return(Hsvd)
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+# ____________________________________________________________________________________________
+#
+def read_Hdet():
+
+    Hdet   = np.zeros((n_ab,n_ab))
+
+    n_zero = 0
+    with open("hdet_file") as f_in:
+        for line in f_in:
+            ll = line.split()
+
+            i  = int( ll[0] ) - 1
+            j  = int( ll[1] ) - 1
+            ii = j + n_det_beta * i
+
+            k  = int( ll[2] ) - 1
+            l  = int( ll[3] ) - 1
+            jj = l + n_det_beta * k
+
+            Hdet[ii,jj] = float(ll[4])
+
+            if( abs(Hdet[ii,jj]) <= 1e-12):
+                n_zero += 1
+
+    print(' nb of zero element in Hdet = {}/{}'.format(n_zero, n_ab*n_ab))
+    print(' %  of zero element in Hdet = {} \n'.format(100.*n_zero/(n_ab*n_ab)))
+
+    return(Hdet)
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+
+# ____________________________________________________________________________________________
+#
+def read_Tdet():
+
+    lines = []
+    with open("ij_T_kl.dat") as f_in:
+        for line in f_in:
+            lines.append( float(line) )
+
+    Tdet = np.zeros( (n_det_alpha*n_det_beta,n_det_alpha*n_det_beta) )
+
+    i_l    = 0
+    n_zero = 0
+    for i in range(n_det_alpha):
+        for j in range(n_det_beta):
+            ii = j + n_det_beta * i
+
+            for k in range(n_det_alpha):
+                for l in range(n_det_beta):
+                    jj = l + n_det_beta * k
+
+                    Tdet[ii,jj] = lines[i_l]
+                    i_l += 1
+
+                    if( abs(Tdet[ii,jj]) <= 1e-12):
+                        n_zero += 1
+
+    print(' nb of zero element in Tdet = {}/{}'.format(
+                   n_zero, n_det_alpha*n_det_beta*n_det_alpha*n_det_beta    ))
+    print(' %  of zero element in Tdet = {}\n'.format(
+            100. * n_zero / (n_det_alpha*n_det_beta*n_det_alpha*n_det_beta) ))
+
+    return(Tdet)
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+
+
+# ____________________________________________________________________________________________
+#
+def read_Tsvd():
+
+    lines = []
+    with open("ab_T_gd_v0.dat") as f_in:
+        for line in f_in:
+            lines.append( float(line) )
+
+    Tsvd = np.zeros( (n_det_alpha*n_det_beta,n_det_alpha*n_det_beta) )
+
+    i_l    = 0
+    n_zero = 0
+    for i in range(n_det_alpha):
+        for j in range(n_det_beta):
+            ii = j + n_det_beta * i
+
+            for k in range(n_det_alpha):
+                for l in range(n_det_beta):
+                    jj = l + n_det_beta * k
+
+                    Tsvd[ii,jj] = lines[i_l]
+                    i_l += 1
+
+                    if( abs(Tsvd[ii,jj]) <= 1e-12):
+                        n_zero += 1
+
+    print(' nb of zero element in Tsvd = {}/{}'.format(
+                   n_zero, n_det_alpha*n_det_beta*n_det_alpha*n_det_beta    ))
+    print(' %  of zero element in Tsvd = {}\n'.format(
+            100. * n_zero / (n_det_alpha*n_det_beta*n_det_alpha*n_det_beta) ))
+
+    return(Tsvd)
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+# ____________________________________________________________________________________________
+#
+def read_AO_2eCoulomb():
+
+    lines = []
+    with open(ao_file) as f_in:
+        for line in f_in:
+            lines.append( float(line) )
+
+    J = np.zeros((ao_num2,ao_num2))
+
+    i_l    = 0
+    n_zero = 0
+    for mu in range(ao_num):
+        for nu in range(ao_num):
+            ii = nu + ao_num * mu
+
+            for sig in range(ao_num):
+                for lam in range(ao_num):
+                    jj = lam + ao_num * sig
+
+                    J[ii,jj] = lines[i_l]
+                    i_l += 1
+
+                    if( abs(J[ii,jj]) <= 1e-12):
+                        n_zero += 1
+
+    print(' nb of zero element in J = {}/{}'.format(n_zero, ao_num2*ao_num2))
+    print(' %  of zero element in J = {}\n'.format(100.*n_zero/(ao_num2*ao_num2)))
+
+    return(J)
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+# ____________________________________________________________________________________________
+#
+def check_symmetric(a, rtol=1e-05, atol=1e-08):
+    if( np.allclose(a, a.T, rtol=rtol, atol=atol) ):
+        return( True )
+    else:
+        print(' | a - aT | / | a | = {} %'.format(
+              100. * np.linalg.norm(a-a.T) / np.linalg.norm(a) ))
+        return( False )
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+# ____________________________________________________________________________________________
+#
+def plot_mat(M, xstep, ystep, namefile):
+
+    Mp = np.abs(M) + 1e-15
+    ax = sns.heatmap(Mp, linewidths=0.0, rasterized=True, norm=LogNorm())
+
+    # x axis
+    ax.xaxis.tick_top()
+    xgrid = np.arange(1, M.shape[1]+1, xstep-1)
+    plt.xticks( np.arange(0, M.shape[1], xstep-1) + .5, xgrid )
+
+    # y axis
+    ygrid = np.arange(1, M.shape[0]+1, ystep-1)
+    plt.yticks( np.arange(0, M.shape[0], ystep-1) + .5, ygrid )
+
+    plt.savefig(namefile)
+
+    plt.clf()
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+# ____________________________________________________________________________________________
+#
+def save_SVs():
+
+    with open('sing_val.txt', 'w') as ff:
+        for i in range(s.shape[0]):
+            ff.write("{:+e}\n".format(s[i]))
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+#
+if __name__=="__main__":
+
+    t0 = time.time()
+
+    print("")
+    print(" date and time = {} \n".format(datetime.now().strftime("%d/%m/%Y %H:%M:%S")))
+
+    EZFIO_name = "/home/aammar/qp2/src/svdwf/f2_work/f2_fci"
+    ezfio.set_file(EZFIO_name)
+
+
+    # --------------------    read M        ------------------------------
+
+    n_det_alpha = ezfio.get_spindeterminants_n_det_alpha()
+    n_det_beta  = ezfio.get_spindeterminants_n_det_beta ()
+    n_ab        = n_det_alpha * n_det_beta 
+    print(" n_det_alpha = {}   ".format(n_det_alpha))
+    print(" n_det_beta  = {} \n".format(n_det_beta ))
+
+    # < i j | H | k l > in det basis 
+    hdet_file = "/home/aammar/qp2/src/svdwf/f2_work/fort.7000"
+    M = read_Hdet()
+
+    #M = read_Hsvd()
+    #M = read_Tdet()
+    #M = read_Tsvd()
+
+
+    #ao_num  = ezfio.get_ao_basis_ao_num()
+    #ao_num2 = ao_num * ao_num
+    #print(" nb of AO = {} \n".format(ao_num))
+
+    # 2-e integrals in AO basis 
+    #ao_file = "/home/aammar/qp2/src/svdwf/f2_work/ao_2eCoulombIntegrals.txt"
+    #M = read_AO_2eCoulomb()
+ 
+    #plot_mat(M, 50, 50, 'Hdet.pdf') 
+    #plot_mat(M, 50, 50, 'Hsvd.pdf') 
+    #plot_mat(M, 50, 50, 'Tdet.pdf') 
+    #plot_mat(M, 50, 50, 'Tsvd.pdf')
+    # --------------------------------------------------------------------
+    # --------------------------------------------------------------------
+
+
+
+    # --------------------    perform SVD   ------------------------------
+
+    norm_M = np.linalg.norm(M)
+    print(" size of M: {} MB ".format( sys.getsizeof(M) / 1024. ) )
+    print(" M is symmetric ? {} \n".format(check_symmetric(M)) )
+
+    u, s, vt = np.linalg.svd(M, full_matrices=False)
+
+    n_FSVD = s.shape[0] 
+    err_p  = 100. * np.linalg.norm( 
+             M - np.dot( u, np.dot(np.diag(s),vt) ) 
+             ) / norm_M
+    print(' n_FSVD = {}, err(%) = {}\n'.format(n_FSVD,err_p))
+    # --------------------------------------------------------------------
+    # --------------------------------------------------------------------
+     
+    save_SVs()
+
+
+    # --------------------     T SVD         -----------------------------
+    # truncatad SVD
+
+    print(' n_FSVD        err(%)')
+    for n_TSVD in range(1,n_FSVD):
+
+        u_T, s_T, vt_T = u[:,0:n_TSVD], s[0:n_TSVD], vt[0:n_TSVD,:] 
+  
+        err_p  = 100. * np.linalg.norm( 
+                 M - np.dot( u_T, np.dot(np.diag(s_T),vt_T) ) 
+                 ) / norm_M
+
+        print(' {}   {:+e}'.format(n_TSVD,err_p))
+
+    # --------------------------------------------------------------------
+    # --------------------------------------------------------------------
+
+
+
+    print("")
+    print(" end after {} min".format((-t0+time.time())/60.))
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+# ____________________________________________________________________________________________
+

devel/svdwf/f2_work/f2_opt/SVD_opt/Evmc_TSVD.py

@@ -0,0 +1,251 @@
+# !!!
+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
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+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_Ci_h_matrix_svd():
+
+    Ci_h_matrix_svd = np.zeros( (n_svd,n_svd) )
+    SErr_H          = 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( indc != iline ):
+            print(' Error in reading Ci_h_matrix_svd')
+            print(' indc = {}'.format(indc) )
+            print(' iline = {}'.format(iline) )
+            break
+        else:
+          irow = indc %  n_svd
+          icol = indc // n_svd
+          if( irow!=0 ):
+              Ci_h_matrix_svd[irow-1][icol] = float( line[2] )
+              SErr_H         [irow-1][icol] = float( line[4] )
+          else:
+              Ci_h_matrix_svd[n_svd-1][icol-1] = float( line[2] )
+              SErr_H         [n_svd-1][icol-1] = float( line[4] )
+
+    return(Ci_h_matrix_svd,SErr_H)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def get_Ci_overlap_matrix_svd():
+
+    Ci_overlap_matrix_svd = np.zeros( (n_svd,n_svd) )
+    SErr_O                = 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( indc != iline ):
+            print(' Error in reading Ci_overlap_matrix_svd')
+            print(' indc = {}'.format(indc))
+            print(' iline = {}'.format(iline))
+            break
+        else:
+          irow = indc %  n_svd
+          icol = indc // n_svd
+          if( irow!=0 ):
+              Ci_overlap_matrix_svd[irow-1][icol] = float( line[2] )
+              SErr_O               [irow-1][icol] = float( line[4] )
+          else:
+              Ci_overlap_matrix_svd[n_svd-1][icol-1] = float( line[2] )
+              SErr_O               [n_svd-1][icol-1] = float( line[4] )
+
+    return(Ci_overlap_matrix_svd,SErr_O)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def check_symmetric(a, tol=1e-3):
+    return np.all(np.abs(a-a.T) < tol)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def save_QMCmat():
+
+    with open('SVD_QMCmat.txt', 'a') as ff:
+        for i in range(n_svd):
+            for j in range(n_svd):
+                ff.write('{}  {}   {}   {}    {}  {} \n'.format(i,j
+                                 , Ci_h_matrix_svd[i,j]       , SErr_H[i,j]
+                                 , Ci_overlap_matrix_svd[i,j] , SErr_O[i,j] ))
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def get_Esvd():
+
+    # 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 Evmc_Tsvd(n_Tsvd):
+
+    # symmetrise and diagonalise
+    aa = Ci_h_matrix_svd[0:n_Tsvd,0:n_Tsvd]
+    aa = 0.5*( aa + aa.T )
+    bb = Ci_overlap_matrix_svd[0:n_Tsvd,0:n_Tsvd]
+    bb = 0.5*( bb + bb.T )
+
+    eig_Tsvd, vr_Tsvd = eig(aa, bb, left=False, right=True, overwrite_a=True, overwrite_b=True,
+            check_finite=True, homogeneous_eigvals=False)
+
+    recouvre_Tsvd = np.abs(psi_svd_coeff[0:n_Tsvd] @ vr_Tsvd)
+    ind_gssvd     = np.argmax(recouvre_Tsvd)
+
+    E_Tsvd = eig_Tsvd[ind_gssvd] + E_toadd
+
+    return( E_Tsvd, vr_Tsvd[:,ind_gssvd] )
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+
+# _________________________________________________________________________________________________
+# _________________________________________________________________________________________________
+#
+if __name__ == '__main__':
+
+    t0 = time.time()
+    print(" ")
+    print(" Today's date: \n", datetime.now() )
+
+
+    # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
+    #EZFIO_file = "/home/aammar/qp2/src/svdwf/f2_work/f2_opt/SVD_opt/f2_cisd"
+
+    E_toadd = 30.35863309325590
+    # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
+
+
+    ezfio.set_file(EZFIO_file)
+    n_svd         = ezfio.get_spindeterminants_n_svd_coefs()
+    psi_svd_coeff = np.array(ezfio.get_spindeterminants_psi_svd_coefs())
+
+    print(" EZFIO file = {}".format(EZFIO_file))
+    print(" n_svd = {}\n".format(n_svd) )
+
+    t_read = time.time()
+    print(' getting QMCCHEM results from {}'.format(EZFIO_file) )
+    results =  subprocess.check_output(['qmcchem', 'result', EZFIO_file],  encoding='UTF-8')
+    print(' getting results after {} minutes \n'.format( (time.time()-t_read)/60. ))
+
+    if( len(results)<100):
+        print(' result is empty \n')
+        exit()
+
+    Eloc, ErrEloc = get_energy()
+    print(' Eloc = {} +/- {}'.format(Eloc, ErrEloc))
+    print(' {} <= Eloc <= {}\n'.format(Eloc-ErrEloc,Eloc+ErrEloc))
+    #print(' initial svd coeff = {}\n'.format(psi_svd_coeff))
+
+
+    # read CI_SVD matrices
+    Ci_h_matrix_svd      , SErr_H = get_Ci_h_matrix_svd()
+    Ci_overlap_matrix_svd, SErr_O = 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)) )
+
+    #save_QMCmat()
+
+    
+    for n_Tsvd in range(n_svd):
+        E_Tsvd, _ = Evmc_Tsvd(n_Tsvd)
+        print(' n_Tsvd = {}, E_Tsvd = {}'.format(n_Tsvd,E_Tsvd) )
+    print('')
+
+
+
+    # ___________________________________________________________________________
+    # ___________________________________________________________________________
+    # 
+    save_to_EZFIO = ''
+
+    #save_to_EZFIO = 'svd_QMC'
+    #n_TSVD       = ...
+    #_, sigma_svd = Evmc_Tsvd(n_Tsvd)
+
+    if( save_to_EZFIO == 'svd_QMC' ):
+        ezfio.set_spindeterminants_psi_svd_coefs( sigma_svd )
+        direc_svdcoeff = EZFIO_file + '/spindeterminants/psi_svd_coefs.gz'
+        print(' {} is modified'.format(direc_svdcoeff) )
+    else:
+        print(' exit with no modifications in {} EZFIO'.format(EZFIO_file))
+    # ___________________________________________________________________________
+    # ___________________________________________________________________________
+
+
+
+    print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
+# _________________________________________________________________________________________________~         
+# _________________________________________________________________________________________________
+# _________________________________________________________________________________________________

devel/svdwf/f2_work/f2_opt/SVD_opt/LOBD_VMC.py

@@ -0,0 +1,216 @@
+# !!!
+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
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+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_Ci_h_matrix_svd():
+
+    Ci_h_matrix_svd = np.zeros( (n_svd,n_svd) )
+    SErr_H          = 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( indc != iline ):
+            print(' Error in reading Ci_h_matrix_svd')
+            print(' indc = {}'.format(indc) )
+            print(' iline = {}'.format(iline) )
+            break
+        else:
+          irow = indc %  n_svd
+          icol = indc // n_svd
+          if( irow!=0 ):
+              Ci_h_matrix_svd[irow-1][icol] = float( line[2] )
+              SErr_H         [irow-1][icol] = float( line[4] )
+          else:
+              Ci_h_matrix_svd[n_svd-1][icol-1] = float( line[2] )
+              SErr_H         [n_svd-1][icol-1] = float( line[4] )
+
+    return(Ci_h_matrix_svd,SErr_H)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def get_Ci_overlap_matrix_svd():
+
+    Ci_overlap_matrix_svd = np.zeros( (n_svd,n_svd) )
+    SErr_O                = 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( indc != iline ):
+            print(' Error in reading Ci_overlap_matrix_svd')
+            print(' indc = {}'.format(indc))
+            print(' iline = {}'.format(iline))
+            break
+        else:
+          irow = indc %  n_svd
+          icol = indc // n_svd
+          if( irow!=0 ):
+              Ci_overlap_matrix_svd[irow-1][icol] = float( line[2] )
+              SErr_O               [irow-1][icol] = float( line[4] )
+          else:
+              Ci_overlap_matrix_svd[n_svd-1][icol-1] = float( line[2] )
+              SErr_O               [n_svd-1][icol-1] = float( line[4] )
+
+    return(Ci_overlap_matrix_svd,SErr_O)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def check_symmetric(a, tol=1e-3):
+    return np.all(np.abs(a-a.T) < tol)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def get_Esvd():
+
+    # read CI_SVD matrices
+    Ci_h_matrix_svd      , SErr_H = get_Ci_h_matrix_svd()
+    Ci_overlap_matrix_svd, SErr_O = 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)) )
+
+    if( save_SVD_QMCmat ):
+        with open('SVD_QMCmat.txt', 'a') as ff:
+            for i in range(n_svd):
+                for j in range(n_svd):
+                    ff.write('{}  {}   {}   {}    {}  {} \n'.format(i,j
+                                     , Ci_h_matrix_svd[i,j]       , SErr_H[i,j]
+                                     , Ci_overlap_matrix_svd[i,j] , SErr_O[i,j] ))
+
+    # 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] )
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+
+
+# _________________________________________________________________________________________________
+# _________________________________________________________________________________________________
+#
+if __name__ == '__main__':
+
+    t0 = time.time()
+    print(" ")
+    print(" Today's date: \n", datetime.now() )
+
+
+    # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
+    #EZFIO_file = "/home/aammar/qp2/src/svdwf/f2_work/f2_opt/SVD_opt/f2_cisd"
+
+    E_toadd = 30.35863309325590
+    # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
+
+
+    ezfio.set_file(EZFIO_file)
+    n_svd         = ezfio.get_spindeterminants_n_svd_coefs()
+    psi_svd_coeff = np.array(ezfio.get_spindeterminants_psi_svd_coefs())
+
+    print(" EZFIO file = {}".format(EZFIO_file))
+    print(" n_svd = {}\n".format(n_svd) )
+
+    t_read = time.time()
+    print(' getting QMCCHEM results from {}'.format(EZFIO_file) )
+    results =  subprocess.check_output(['qmcchem', 'result', EZFIO_file],  encoding='UTF-8')
+    print(' getting results after {} minutes \n'.format( (time.time()-t_read)/60. ))
+
+    if( len(results)<100):
+        print(' result is empty \n')
+        exit()
+
+    Eloc, ErrEloc = get_energy()
+    print(' Eloc = {} +/- {}'.format(Eloc, ErrEloc))
+    print(' {} <= Eloc <= {}'.format(Eloc-ErrEloc,Eloc+ErrEloc))
+    #print(' initial svd coeff = {}\n'.format(psi_svd_coeff))
+
+    save_SVD_QMCmat = True
+    #save_SVD_QMCmat = False
+
+    print('')
+    E_svd, sigma_svd = get_Esvd()
+    print(' svd enegry = {}'.format(E_svd) )
+    sigma_svd = sigma_svd * np.sign(sigma_svd[0])
+    #print(' svd coeff  = {}'.format(sigma_svd))
+    print('')
+
+    # ___________________________________________________________________________
+    # ___________________________________________________________________________
+    # 
+    #save_to_EZFIO = 'svd_QMC'
+    save_to_EZFIO = ''
+
+    if( save_to_EZFIO == 'svd_QMC' ):
+        ezfio.set_spindeterminants_psi_svd_coefs( sigma_svd )
+        direc_svdcoeff = EZFIO_file + '/spindeterminants/psi_svd_coefs.gz'
+        print(' {} is modified'.format(direc_svdcoeff) )
+    else:
+        print(' exit with no modifications in {} EZFIO'.format(EZFIO_file))
+    # ___________________________________________________________________________
+    # ___________________________________________________________________________
+
+
+
+    print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
+# _________________________________________________________________________________________________~         
+# _________________________________________________________________________________________________
+# _________________________________________________________________________________________________

devel/svdwf/f2_work/f2_opt/SVD_opt/LOBD_compactVMC.py

@@ -0,0 +1,225 @@
+# !!!
+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
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+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_Ci_h_matrix_modifsvd():
+
+    Ci_h_matrix_modifsvd = np.zeros( (n_modifsvd,n_modifsvd) )
+    SErr_H               = np.zeros( (n_modifsvd,n_modifsvd) )
+
+    beg_Ci_h_matrix_modifsvd = results.find('Ci_h_matrix_modifsvd : [ ') + len( 'Ci_h_matrix_modifsvd : [ ' )
+    end_Ci_h_matrix_modifsvd = len(results)
+    Ci_h_matrix_modifsvd_buf = results[beg_Ci_h_matrix_modifsvd:end_Ci_h_matrix_modifsvd]
+    Ci_h_matrix_modifsvd_buf = Ci_h_matrix_modifsvd_buf.split( '\n' )
+
+    for iline in range(1, n_modifsvd**2+1):
+
+        line = Ci_h_matrix_modifsvd_buf[iline].split()
+        indc = int( line[0] )
+        errS = float( line[4] )
+        if( indc != iline ):
+            print(' Error in reading Ci_h_matrix_modifsvd')
+            print(' indc  = {}'.format(indc) )
+            print(' iline = {}'.format(iline) )
+            break
+        else:
+          irow = indc %  n_modifsvd
+          icol = indc // n_modifsvd
+          if( irow!=0 ):
+              Ci_h_matrix_modifsvd[irow-1][icol] = float( line[2] )
+              SErr_H              [irow-1][icol] = float( line[4] )
+          else:
+              Ci_h_matrix_modifsvd[n_modifsvd-1][icol-1] = float( line[2] )
+              SErr_H              [n_modifsvd-1][icol-1] = float( line[4] )
+        # !!!
+    # !!!
+
+    return(Ci_h_matrix_modifsvd,SErr_H)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def get_Ci_overlap_matrix_modifsvd():
+
+    Ci_overlap_matrix_modifsvd = np.zeros( (n_modifsvd,n_modifsvd) )
+    SErr_O                     = np.zeros( (n_modifsvd,n_modifsvd) )
+
+    beg_Ci_overlap_matrix_modifsvd = results.find('Ci_overlap_matrix_modifsvd : [ ') + len( 'Ci_overlap_matrix_modifsvd : [ ' )
+    end_Ci_overlap_matrix_modifsvd = len(results)
+    Ci_overlap_matrix_modifsvd_buf = results[beg_Ci_overlap_matrix_modifsvd:end_Ci_overlap_matrix_modifsvd]
+    Ci_overlap_matrix_modifsvd_buf = Ci_overlap_matrix_modifsvd_buf.split( '\n' )
+
+    for iline in range(1, n_modifsvd**2+1):
+
+        line = Ci_overlap_matrix_modifsvd_buf[iline].split()
+        indc = int( line[0] )
+        errS = float( line[4] )
+        if( indc != iline ):
+            print(' Error in reading Ci_overlap_matrix_modifsvd')
+            print(' indc  = {}'.format(indc))
+            print(' iline = {}'.format(iline))
+            break
+        else:
+          irow = indc %  n_modifsvd
+          icol = indc // n_modifsvd
+          if( irow!=0 ):
+              Ci_overlap_matrix_modifsvd[irow-1][icol] = float( line[2] )
+              SErr_O                    [irow-1][icol] = float( line[4] )
+          else:
+              Ci_overlap_matrix_modifsvd[n_modifsvd-1][icol-1] = float( line[2] )
+              SErr_O                    [n_modifsvd-1][icol-1] = float( line[4] )
+
+    return(Ci_overlap_matrix_modifsvd,SErr_O)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def check_symmetric(a, tol=1e-3):
+    return np.all(np.abs(a-a.T) < tol)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def get_Esvd():
+
+    Ci_h_matrix_modifsvd      , SErr_H = get_Ci_h_matrix_modifsvd()
+    Ci_overlap_matrix_modifsvd, SErr_O = get_Ci_overlap_matrix_modifsvd()
+
+    if( save_compactSVD_QMCmat ):
+        with open('compactSVD_QMCmat.txt', 'a') as ff:
+            for i in range(n_modifsvd):
+                for j in range(n_modifsvd):
+                    ff.write('{}  {}   {}   {}    {}  {} \n'.format(i,j
+                                     , Ci_h_matrix_modifsvd[i,j]       , SErr_H[i,j]
+                                     , Ci_overlap_matrix_modifsvd[i,j] , SErr_O[i,j] ))
+
+    # symmetrise and diagonalise
+    aa = Ci_h_matrix_modifsvd
+    aa = 0.5*( aa + aa.T )
+    bb = Ci_overlap_matrix_modifsvd
+    eigvals_modifsvd, vr = eig(aa, bb, left=False, right=True, overwrite_a=True, overwrite_b=True,
+            check_finite=True, homogeneous_eigvals=False)
+
+    psi_tmp           = psi_svd_coefs[0,0:n_modifsvd]
+    recouvre_modifsvd = np.abs(psi_tmp @ vr)
+    ind_gssvd = np.argmax(recouvre_modifsvd)
+
+    E_modifsvd = eigvals_modifsvd[ind_gssvd] + E_toadd
+
+    return( E_modifsvd, vr[:,ind_gssvd] )
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+
+if __name__ == '__main__':
+
+    t0 = time.time()
+
+    # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
+    #EZFIO_file = "Cr2_compactSVD30"
+
+
+
+    EZFIO_file = "Cr2_compactSVD30_it1"
+
+    E_toadd = 64.8242130309350
+    # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
+
+    ezfio.set_file(EZFIO_file)
+    n_svd         = ezfio.get_spindeterminants_n_svd_coefs()
+    n_modifsvd    = ezfio.get_spindeterminants_n_modifsvd_coefs()
+    psi_svd_coefs = np.array(ezfio.get_spindeterminants_psi_svd_coefs())
+
+    print(" ")
+    print(" Today's date:", datetime.now() )
+    print(" EZFIO file = {}".format(EZFIO_file))
+    print(" n_svd      = {}".format(n_svd) )
+    print(" n_modifsvd = {}\n".format(n_modifsvd) )
+
+    t_read = time.time()
+    print(' getting QMCCHEM results from {}'.format(EZFIO_file) )
+    results =  subprocess.check_output(['qmcchem', 'result', EZFIO_file],  encoding='UTF-8')
+    print(' getting results after {} minutes \n'.format( (time.time()-t_read)/60. ))
+
+    if( len(results)<100):
+        print(' result is empty \n')
+        exit()
+
+    Eloc, ErrEloc = get_energy()
+    print(' Eloc = {} +/- {}'.format(Eloc, ErrEloc))
+    print(' {} <= Eloc <= {}'.format(Eloc-ErrEloc,Eloc+ErrEloc))
+    #print(' initial svd coeff = {}\n'.format(psi_svd_coefs))
+
+    save_compactSVD_QMCmat = True
+
+    print('')
+    E_compactsvd, sigma_compactsvd = get_Esvd()
+    print(' compact svd enegry = {}'.format(E_compactsvd) )
+    sigma_compactsvd = sigma_compactsvd * np.sign(sigma_compactsvd[0])
+    print(' compact svd coeff  = {}\n'.format(sigma_compactsvd))
+
+    #print(' compact svd factor  = {}\n'.format(sigma_compactsvd[n_modifsvd-1]))
+
+    # ___________________________________________________________________________
+    # ___________________________________________________________________________
+    # 
+    #save_to_EZFIO = 'compactsvd_QMC'
+    save_to_EZFIO = ''
+
+    if( save_to_EZFIO == 'compactsvd_QMC' ):
+        ezfio_sigma_svd = np.zeros((n_svd))
+
+        for i in range(n_modifsvd-1):
+            ezfio_sigma_svd[i] = sigma_compactsvd[i]
+        for i in range(n_modifsvd-1, n_svd):
+            ezfio_sigma_svd[i] = psi_svd_coefs[0,i] * sigma_compactsvd[n_modifsvd-1]
+
+        #print(' new svd coeff  = {}\n'.format(ezfio_sigma_svd))
+
+        ezfio.set_spindeterminants_psi_svd_coefs( ezfio_sigma_svd )
+        direc_svdcoeff = EZFIO_file + '/spindeterminants/psi_svd_coefs.gz'
+        print(' {} is modified'.format(direc_svdcoeff) )
+    else:
+        print(' no modifications has been done in {}'.format(EZFIO_file))
+    # ___________________________________________________________________________
+    # ___________________________________________________________________________
+
+    print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
+
+    # !!!
+# !!!
+
+~                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                    
+~                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                                    
+      

devel/svdwf/f2_work/f2_opt/SVD_opt/LOBD_postVMC.py

@@ -0,0 +1,166 @@
+# !!!
+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
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+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_Ci_h_matrix_svd():
+
+    Ci_h_matrix_svd = np.zeros( (n_svd,n_svd) )
+    SErr_H          = np.zeros( (n_svd,n_svd) )
+
+    f = open(VMCmat_file, 'r')
+    Lines = f.readlines()
+    for line in Lines:
+        line = line.split()
+        ii                      = int  ( line[0] )
+        jj                      = int  ( line[1] )
+        Ci_h_matrix_svd[ii][jj] = float( line[2] )
+        SErr_H         [ii][jj] = float( line[3] )
+
+    return(Ci_h_matrix_svd,SErr_H)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def get_Ci_overlap_matrix_svd():
+
+    Ci_overlap_matrix_svd = np.zeros( (n_svd,n_svd) )
+    SErr_O                = np.zeros( (n_svd,n_svd) )
+
+    f = open(VMCmat_file, 'r')
+    Lines = f.readlines()
+    for line in Lines:
+        line = line.split()
+        ii                            = int  ( line[0] )
+        jj                            = int  ( line[1] )
+        Ci_overlap_matrix_svd[ii][jj] = float( line[4] )
+        SErr_O               [ii][jj] = float( line[5] )
+
+    return(Ci_overlap_matrix_svd,SErr_O)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def check_symmetric(a, tol=1e-3):
+    return np.all(np.abs(a-a.T) < tol)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def get_Esvd():
+
+    # read CI_SVD matrices
+    Ci_h_matrix_svd      , SErr_H = get_Ci_h_matrix_svd()
+    Ci_overlap_matrix_svd, SErr_O = 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] )
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+
+
+# _________________________________________________________________________________________________
+# _________________________________________________________________________________________________
+#
+if __name__ == '__main__':
+
+    t0 = time.time()
+    print(" ")
+    print(" Today's date:\n", datetime.now() )
+
+    # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
+
+    #EZFIO_file = "Cr2_TSVD30_it2"
+
+    E_toadd = 30.35863309325590
+    # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
+
+    ezfio.set_file(EZFIO_file)
+    n_svd         = ezfio.get_spindeterminants_n_svd_coefs()
+    psi_svd_coeff = np.array(ezfio.get_spindeterminants_psi_svd_coefs())
+
+    print(" EZFIO file = {}".format(EZFIO_file))
+    print(" n_svd = {}\n".format(n_svd) )
+
+    #VMCmat_list = [ 'SVD_QMCmat_FSVD_2b.txt'  , 'SVD_QMCmat_FSVD_3b.txt'  , 'SVD_QMCmat_FSVD_0.txt'    ]
+    #VMCmat_list = [ 'SVD_QMCmat_FSVD_2b_1.txt', 'SVD_QMCmat_FSVD_3b_1.txt'
+    #              , 'SVD_QMCmat_FSVD_4b_1.txt', 'SVD_QMCmat_FSVD_5b_1.txt'
+    #              , 'SVD_QMCmat_FSVD_1.txt' ]
+    #for VMCmat_file in VMCmat_list:
+    #    print(" SVD matrices file = {}".format(VMCmat_file))
+    #    E_svd, sigma_svd = get_Esvd()
+    #    print(' svd enegry = {} \n'.format(E_svd) )
+
+
+    VMCmat_file = 'SVD_QMCmat_FSVD_4b_1.txt'
+    print(" SVD matrices file = {}".format(VMCmat_file))
+    E_svd, sigma_svd = get_Esvd()
+    sigma_svd = sigma_svd * np.sign(sigma_svd[0])
+    print(' svd coeff  = {}'.format(sigma_svd))
+
+    # ___________________________________________________________________________
+    # ___________________________________________________________________________
+    # 
+    #save_to_EZFIO = 'svd_QMC'
+    save_to_EZFIO = ''
+
+    if( save_to_EZFIO == 'svd_QMC' ):
+        ezfio.set_spindeterminants_psi_svd_coefs( sigma_svd )
+        direc_svdcoeff = EZFIO_file + '/spindeterminants/psi_svd_coefs.gz'
+        print(' {} is modified'.format(direc_svdcoeff) )
+    else:
+        pass
+    # ___________________________________________________________________________
+    # ___________________________________________________________________________
+
+    print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
+# _________________________________________________________________________________________________
+# _________________________________________________________________________________________________
+# _________________________________________________________________________________________________
+~         

devel/svdwf/f2_work/f2_opt/SVD_opt/LOBD_postcompactSVD.py

@@ -0,0 +1,173 @@
+# !!!
+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
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+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_Ci_h_matrix_modifsvd():
+
+    Ci_h_matrix_modifsvd = np.zeros( (n_modifsvd,n_modifsvd) )
+    SErr_H               = np.zeros( (n_modifsvd,n_modifsvd) )
+
+    f = open(compactVMCmat_file, 'r')
+    Lines = f.readlines()
+    for line in Lines:
+        line = line.split()
+        ii                           = int  ( line[0] )
+        jj                           = int  ( line[1] )
+        Ci_h_matrix_modifsvd[ii][jj] = float( line[2] )
+        SErr_H              [ii][jj] = float( line[3] )
+
+    return(Ci_h_matrix_modifsvd,SErr_H)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def get_Ci_overlap_matrix_modifsvd():
+
+    Ci_overlap_matrix_modifsvd = np.zeros( (n_modifsvd,n_modifsvd) )
+    SErr_O                     = np.zeros( (n_modifsvd,n_modifsvd) )
+
+    f = open(compactVMCmat_file, 'r')
+    Lines = f.readlines()
+    for line in Lines:
+        line = line.split()
+        ii                                 = int  ( line[0] )
+        jj                                 = int  ( line[1] )
+        Ci_overlap_matrix_modifsvd[ii][jj] = float( line[4] )
+        SErr_O                    [ii][jj] = float( line[5] )
+
+    return(Ci_overlap_matrix_modifsvd,SErr_O)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def check_symmetric(a, tol=1e-3):
+    return np.all(np.abs(a-a.T) < tol)
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+def get_Esvd():
+
+    Ci_h_matrix_modifsvd      , SErr_H = get_Ci_h_matrix_modifsvd()
+    Ci_overlap_matrix_modifsvd, SErr_O = get_Ci_overlap_matrix_modifsvd()
+
+    # symmetrise and diagonalise
+    aa = Ci_h_matrix_modifsvd
+    aa = 0.5*( aa + aa.T )
+    bb = Ci_overlap_matrix_modifsvd
+    eigvals_modifsvd, vr = eig(aa, bb, left=False, right=True, overwrite_a=True, overwrite_b=True,
+            check_finite=True, homogeneous_eigvals=False)
+
+    psi_tmp           = psi_svd_coefs[0,0:n_modifsvd]
+    recouvre_modifsvd = np.abs(psi_tmp @ vr)
+    ind_gssvd = np.argmax(recouvre_modifsvd)
+
+    E_modifsvd = eigvals_modifsvd[ind_gssvd] + E_toadd
+
+    return( E_modifsvd, vr[:,ind_gssvd] )
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! 
+
+
+
+
+if __name__ == '__main__':
+
+    t0 = time.time()
+
+    # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
+    #EZFIO_file = "Cr2_compactSVD30"
+
+    #EZFIO_file = "Cr2_compactSVD30_it1"
+    EZFIO_file = "Cr2_compactSVD30_it1_1"
+
+    E_toadd = 64.8242130309350
+    # ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ #
+
+    ezfio.set_file(EZFIO_file)
+    n_svd         = ezfio.get_spindeterminants_n_svd_coefs()
+    n_modifsvd    = ezfio.get_spindeterminants_n_modifsvd_coefs()
+    psi_svd_coefs = np.array(ezfio.get_spindeterminants_psi_svd_coefs())
+
+    print(" ")
+    print(" Today's date:", datetime.now() )
+    print(" EZFIO file = {}".format(EZFIO_file))
+    print(" n_svd      = {}".format(n_svd) )
+    print(" n_modifsvd = {}\n".format(n_modifsvd) )
+    #print(' initial svd coeff = {}\n'.format(psi_svd_coefs))
+
+    compactVMCmat_list = [ 'compactSVD_QMCmat_1.txt' , 'compactSVD_QMCmat_2.txt'  ]
+    for compactVMCmat_file in compactVMCmat_list:
+        print(" compactSVD matrices file = {}".format(compactVMCmat_file))
+        E_compactsvd, sigma_compactsvd = get_Esvd()
+        print(' compact svd enegry = {}'.format(E_compactsvd) )
+
+    print('')
+    compactVMCmat_file = 'compactSVD_QMCmat_1.txt'
+    print(" compactSVD matrices file = {}".format(compactVMCmat_file))
+    E_compactsvd, sigma_compactsvd = get_Esvd()
+    sigma_compactsvd = sigma_compactsvd * np.sign(sigma_compactsvd[0])
+    print(' compact svd enegry = {}'.format(E_compactsvd) )
+    print(' compact svd coeff  = {}\n'.format(sigma_compactsvd))
+
+    print(' compact svd factor  = {}\n'.format(sigma_compactsvd[n_modifsvd-1]))
+
+    # ___________________________________________________________________________
+    # ___________________________________________________________________________
+    # 
+    #save_to_EZFIO = 'compactsvd_QMC'
+    save_to_EZFIO = ''
+
+    if( save_to_EZFIO == 'compactsvd_QMC' ):
+        ezfio_sigma_svd = np.zeros((n_svd))
+
+        for i in range(n_modifsvd-1):
+            ezfio_sigma_svd[i] = sigma_compactsvd[i]
+        for i in range(n_modifsvd-1, n_svd):
+            ezfio_sigma_svd[i] = psi_svd_coefs[0,i] * sigma_compactsvd[n_modifsvd-1]
+
+        #print(' new svd coeff  = {}\n'.format(ezfio_sigma_svd))
+
+        ezfio.set_spindeterminants_psi_svd_coefs( ezfio_sigma_svd )
+        direc_svdcoeff = EZFIO_file + '/spindeterminants/psi_svd_coefs.gz'
+        print(' {} is modified'.format(direc_svdcoeff) )
+    else:
+        print(' no modifications has been done in {}'.format(EZFIO_file))
+    # ___________________________________________________________________________
+    # ___________________________________________________________________________
+
+    print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
+
+    # !!!
+# !!!
+
+~           

devel/svdwf/f2_work/f2_opt/dress_opt/dress_SVD.py

@@ -0,0 +1,188 @@
+#!/usr/bin/env python
+
+import numpy as np
+import subprocess
+import sys, os
+import time
+from datetime import datetime
+
+QP_PATH=os.environ["QP_ROOT"]+"/external/ezfio/Python/"
+sys.path.insert(0,QP_PATH)
+
+from ezfio import ezfio
+
+
+#____________________________________________________________________________________
+#
+def get_energy():
+    energy_buffer = subprocess.check_output(
+                  ['qmcchem', 'result', '-e', 'e_loc', EZFIO_file]
+                  ,  encoding='UTF-8')
+
+    if energy_buffer.strip() != "":
+        energy_buffer = energy_buffer.splitlines()[-1]
+        _, energy, error = [float(x) for x in energy_buffer.split()]
+        return energy, error
+    else:
+      return None, None
+#____________________________________________________________________________________
+
+
+
+#____________________________________________________________________________________
+#
+def read_scalar(scalar):
+
+    scal_txt = scalar + ' : '
+    beg_read = results.find(scal_txt) + len(scal_txt)
+    scal_buf = results[beg_read:beg_read+100].split('\n')[0].split()
+
+    scal_val , scal_err = float( scal_buf[0] ) , float( scal_buf[2] )
+
+    return(scal_val,scal_err)
+#____________________________________________________________________________________
+
+
+
+
+#____________________________________________________________________________________
+#
+def read_ci_dress_svd():
+
+    Ci_dress_svd_val = np.zeros((n_svd))
+    Ci_dress_svd_err = np.zeros((n_svd))
+
+    beg_read = results.find('Ci_dress_svd : [ ') + len( 'Ci_dress_svd : [ ' )
+    end_read = len(results)
+    vect_buf = results[beg_read:end_read]
+    vect_buf = vect_buf.split( '\n' )
+
+    for iline in range(1, n_svd+1):
+        line = vect_buf[iline].split()
+
+        # check
+        indc = int( line[0] )
+        if( indc != iline ):
+            print(' Error in reading Ci_dress_svd')
+            print(' indc  = {}'.format(indc) )
+            print(' iline = {}'.format(iline) )
+            break
+        else:
+            Ci_dress_svd_val[indc-1] = float( line[2] )
+            Ci_dress_svd_err[indc-1] = float( line[4] )
+
+    return(Ci_dress_svd_val,Ci_dress_svd_err)
+#____________________________________________________________________________________
+
+
+#____________________________________________________________________________________
+#
+def get_ci_dress():
+
+    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
+
+    ci_dress_mat_val = np.dot(U_svd,np.dot(np.diagflat(Ci_dress_svd_val),V_svd.T)) 
+    ci_dress_mat_err = np.dot(U_svd,np.dot(np.diagflat(Ci_dress_svd_err),V_svd.T)) 
+
+    n_det = ezfio.get_spindeterminants_n_det()
+    i_row = np.array(ezfio.get_spindeterminants_psi_coef_matrix_rows())
+    j_col = np.array(ezfio.get_spindeterminants_psi_coef_matrix_columns())
+    
+    Ci_dress_val = np.zeros((n_det))
+    Ci_dress_err = np.zeros((n_det))
+    for k in range(n_det):
+        i = i_row[k] - 1
+        j = j_col[k] - 1
+        Ci_dress_val[k] = ci_dress_mat_val[i,j] 
+        Ci_dress_err[k] = ci_dress_mat_err[i,j] 
+
+    Ci_dress_val = Ci_dress_val / psi_norm
+    Ci_dress_err = Ci_dress_err / psi_norm
+
+    return(Ci_dress_val,Ci_dress_err)
+#____________________________________________________________________________________
+
+
+
+
+#____________________________________________________________________________________
+#
+def save_to_file(v_val,v_err, name_f):
+
+    with open(name_f, 'w') as ff:
+        for i in range(len(v_val)):
+            ff.write(' {}     {}     {}\n'.format(i, v_val[i], v_err[i]))
+#____________________________________________________________________________________
+
+
+
+
+
+
+# _________________________________________________________________________________________________
+# _________________________________________________________________________________________________
+#
+if __name__ == '__main__':
+
+    t0 = time.time()
+    print(" ")
+    print(" Today's date:\n", datetime.now() )
+
+    # _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
+    #
+    #EZFIO_file = sys.argv[1]
+    EZFIO_file = "/home/aammar/qp2/src/svdwf/f2_work/f2_opt/dress_opt/f2_cisd"
+    # _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
+
+    ezfio.set_file(EZFIO_file)
+
+    n_svd = ezfio.get_spindeterminants_n_svd_coefs()
+
+    print(" EZFIO file = {}".format(EZFIO_file))
+    print(" n_svd = {}\n".format(n_svd) )
+
+    t_read = time.time()
+    print(' getting QMCCHEM results from {}'.format(EZFIO_file) )
+    results = subprocess.check_output(['qmcchem', 'result', EZFIO_file],  encoding='UTF-8')
+    print(' getting results after {} minutes \n'.format( (time.time()-t_read)/60. ))
+
+
+    # --------------------
+    # read QMC results
+    E_loc, ErrE_loc = get_energy()
+    print(' E_loc = {} +/- {}'.format(E_loc, ErrE_loc))
+    print(' {} <= E_loc <= {}\n'.format(E_loc-ErrE_loc,E_loc+ErrE_loc))
+
+    E_loc_qmcvar, ErrE_loc_qmcvar = read_scalar('E_loc_qmcvar')
+    print(' E_loc_qmcvar = {} +/- {} \n'.format(E_loc_qmcvar,ErrE_loc_qmcvar))
+
+    psi_norm, Errpsi_norm = read_scalar('Psi_norm')
+    print(' psi_norm = {} +/- {}\n'.format(psi_norm,Errpsi_norm))
+
+    psi_norm_qmcvar, Errpsi_norm_qmcvar = read_scalar('Psi_norm_qmcvar')
+    print(' Psi_norm_qmcvar = {} +/- {} \n'.format(psi_norm_qmcvar, Errpsi_norm_qmcvar))
+
+    Ci_dress_svd_val, Ci_dress_svd_err = read_ci_dress_svd()
+    # --------------------
+    # --------------------
+
+    Ci_dress_val, Ci_dress_err = get_ci_dress()
+
+    save_to_file(Ci_dress_svd_val,Ci_dress_svd_err, 'ci_dress_svd.txt')
+    save_to_file(Ci_dress_val,Ci_dress_err, 'ci_dress.txt')
+
+    # _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
+    #
+    #                       SAVE TO EZFIO
+    #
+    #ezfio.set_dmc_dress_dmc_delta_h(Ci_dress_val)
+    # _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _
+    #
+
+    print("end after {:.3f} minutes".format((time.time()-t0)/60.) )
+# _________________________________________________________________________________________________
+# _________________________________________________________________________________________________
+# _________________________________________________________________________________________________

devel/svdwf/f2_work/f2_opt/dress_opt/info.txt

@@ -0,0 +1,25 @@
+
+
+
+  1- prepare the dressing vector in EZFIO/dmc_dress/dmc_delta_h with:
+
+        [aammar@lcpq-curie dress_opt]$ python dress_SVD.py
+
+
+
+  2- run:
+
+        [aammar@lcpq-curie dress_opt]$ qp run dmc_dress
+
+
+
+  3- update the wavefunction in the EZFIO with:
+
+        [aammar@lcpq-curie dress_opt]$ qp run dmc_dress
+
+
+
+   4- to do the calculation without SVD, put -1 for n_SVD 
+      in EZFIO/spindeterminants/n_svd_coefs. Otherwise, run:
+
+        [aammar@lcpq-curie dress_opt]$ qp run FSVD_trunc

devel/svdwf/f2_work/f2_opt/opt_Jas/modif_powell_imp.py

@@ -0,0 +1,504 @@
+# ******NOTICE***************
+# optimize.py module by Travis E. Oliphant
+#
+# You may copy and use this module as you see fit with no
+# guarantee implied provided you keep this notice in all copies.
+# *****END NOTICE************
+
+import numpy
+from numpy import asarray, eye, squeeze, sum
+
+class Brent:
+    #need to rethink design of __init__
+    def __init__(self, func, args=(), tol=1.48e-8, maxiter=500,
+                 full_output=0):
+        self.func = func
+        self.args = args
+        self.tol = tol
+        self.maxiter = maxiter
+        self._mintol = 1.0e-11
+        self._cg = 0.3819660
+        self.xmin = None
+        self.fval = None
+        self.iter = 0
+        self.funcalls = 0
+
+    #need to rethink design of set_bracket (new options, etc)
+    def set_bracket(self, brack = None):
+        self.brack = brack
+    def get_bracket_info(self):
+        #set up
+        func = self.func
+        args = self.args
+        brack = self.brack
+        ### BEGIN core bracket_info code ###
+        ### carefully DOCUMENT any CHANGES in core ##
+        if brack is None:
+            xa,xb,xc,fa,fb,fc,funcalls = bracket(func, args=args)
+        elif len(brack) == 2:
+            xa,xb,xc,fa,fb,fc,funcalls = bracket(func, xa=brack[0],
+                                                 xb=brack[1], args=args)
+        elif len(brack) == 3:
+            xa,xb,xc = brack
+            if (xa > xc):  # swap so xa < xc can be assumed
+                dum = xa; xa=xc; xc=dum
+            assert ((xa < xb) and (xb < xc)), "Not a bracketing interval."
+            fa = func(*((xa,)+args))
+            fb = func(*((xb,)+args))
+            fc = func(*((xc,)+args))
+            assert ((fb<fa) and (fb < fc)), "Not a bracketing interval."
+            funcalls = 3
+        else:
+            raise ValueError("Bracketing interval must be " \
+                             "length 2 or 3 sequence.")
+        ### END core bracket_info code ###
+
+        return xa,xb,xc,fa,fb,fc,funcalls
+
+    def optimize(self):
+        #set up for optimization
+        func = self.func
+        xa,xb,xc,fa,fb,fc,funcalls = self.get_bracket_info()
+        _mintol = self._mintol
+        _cg = self._cg
+        #################################
+        #BEGIN CORE ALGORITHM
+        #we are making NO CHANGES in this
+        #################################
+        x=w=v=xb
+        fw=fv=fx=func(*((x,)+self.args))
+        if (xa < xc):
+            a = xa; b = xc
+        else:
+            a = xc; b = xa
+        deltax= 0.0
+        funcalls = 1
+        iter = 0
+        while (iter < self.maxiter):
+            tol1 = self.tol*abs(x) + _mintol
+            tol2 = 2.0*tol1
+            xmid = 0.5*(a+b)
+            if abs(x-xmid) < (tol2-0.5*(b-a)):  # check for convergence
+                xmin=x; fval=fx
+                break
+            if (abs(deltax) <= tol1):
+                if (x>=xmid): deltax=a-x       # do a golden section step
+                else: deltax=b-x
+                rat = _cg*deltax
+            else:                              # do a parabolic step
+                tmp1 = (x-w)*(fx-fv)
+                tmp2 = (x-v)*(fx-fw)
+                p = (x-v)*tmp2 - (x-w)*tmp1;
+                tmp2 = 2.0*(tmp2-tmp1)
+                if (tmp2 > 0.0): p = -p
+                tmp2 = abs(tmp2)
+                dx_temp = deltax
+                deltax= rat
+                # check parabolic fit
+                if ((p > tmp2*(a-x)) and (p < tmp2*(b-x)) and (abs(p) < abs(0.5*tmp2*dx_temp))):
+                    rat = p*1.0/tmp2        # if parabolic step is useful.
+                    u = x + rat
+                    if ((u-a) < tol2 or (b-u) < tol2):
+                        if xmid-x >= 0: rat = tol1
+                        else: rat = -tol1
+                else:
+                    if (x>=xmid): deltax=a-x # if it's not do a golden section step
+                    else: deltax=b-x
+                    rat = _cg*deltax
+
+            if (abs(rat) < tol1):            # update by at least tol1
+                if rat >= 0: u = x + tol1
+                else: u = x - tol1
+            else:
+                u = x + rat
+            fu = func(*((u,)+self.args))      # calculate new output value
+            funcalls += 1
+
+            if (fu > fx):                 # if it's bigger than current
+                if (u<x): a=u
+                else: b=u
+                if (fu<=fw) or (w==x):
+                    v=w; w=u; fv=fw; fw=fu
+                elif (fu<=fv) or (v==x) or (v==w):
+                    v=u; fv=fu
+            else:
+                if (u >= x): a = x
+                else: b = x
+                v=w; w=x; x=u
+                fv=fw; fw=fx; fx=fu
+
+            iter += 1
+        #################################
+        #END CORE ALGORITHM
+        #################################
+
+        self.xmin = x
+        self.fval = fx
+        self.iter = iter
+        self.funcalls = funcalls
+
+    def get_result(self, full_output=False):
+        if full_output:
+            return self.xmin, self.fval, self.iter, self.funcalls
+        else:
+            return self.xmin
+
+def wrap_function(function, args):
+    ncalls = [0]
+    def function_wrapper(x):
+        ncalls[0] += 1
+        return function(x, *args)
+    return ncalls, function_wrapper
+
+def brent(func, args=(), brack=None, tol=1.48e-8, full_output=0, maxiter=500):
+    """Given a function of one-variable and a possible bracketing interval,
+    return the minimum of the function isolated to a fractional precision of
+    tol.
+
+    Parameters
+    ----------
+    func : callable f(x,*args)
+        Objective function.
+    args
+        Additional arguments (if present).
+    brack : tuple
+        Triple (a,b,c) where (a<b<c) and func(b) <
+        func(a),func(c).  If bracket consists of two numbers (a,c)
+        then they are assumed to be a starting interval for a
+        downhill bracket search (see `bracket`); it doesn't always
+        mean that the obtained solution will satisfy a<=x<=c.
+    full_output : bool
+        If True, return all output args (xmin, fval, iter,
+        funcalls).
+
+    Returns
+    -------
+    xmin : ndarray
+        Optimum point.
+    fval : float
+        Optimum value.
+    iter : int
+        Number of iterations.
+    funcalls : int
+        Number of objective function evaluations made.
+
+    Notes
+    -----
+    Uses inverse parabolic interpolation when possible to speed up
+    convergence of golden section method.
+
+    """
+
+    brent = Brent(func=func, args=args, tol=tol,
+                  full_output=full_output, maxiter=maxiter)
+    brent.set_bracket(brack)
+    brent.optimize()
+    return brent.get_result(full_output=full_output)
+
+def bracket(func, xa=0.0, xb=1.0, args=(), grow_limit=110.0, maxiter=1000):
+    """Given a function and distinct initial points, search in the
+    downhill direction (as defined by the initital points) and return
+    new points xa, xb, xc that bracket the minimum of the function
+    f(xa) > f(xb) < f(xc). It doesn't always mean that obtained
+    solution will satisfy xa<=x<=xb
+
+    Parameters
+    ----------
+    func : callable f(x,*args)
+        Objective function to minimize.
+    xa, xb : float
+        Bracketing interval.
+    args : tuple
+        Additional arguments (if present), passed to `func`.
+    grow_limit : float
+        Maximum grow limit.
+    maxiter : int
+        Maximum number of iterations to perform.
+
+    Returns
+    -------
+    xa, xb, xc : float
+        Bracket.
+    fa, fb, fc : float
+        Objective function values in bracket.
+    funcalls : int
+        Number of function evaluations made.
+
+    """
+    _gold = 1.618034
+    _verysmall_num = 1e-21
+    fa = func(*(xa,)+args)
+    fb = func(*(xb,)+args)
+    if (fa < fb):                      # Switch so fa > fb
+        dum = xa; xa = xb; xb = dum
+        dum = fa; fa = fb; fb = dum
+    xc = xb + _gold*(xb-xa)
+    fc = func(*((xc,)+args))
+    funcalls = 3
+    iter = 0
+    while (fc < fb):
+        tmp1 = (xb - xa)*(fb-fc)
+        tmp2 = (xb - xc)*(fb-fa)
+        val = tmp2-tmp1
+        if abs(val) < _verysmall_num:
+            denom = 2.0*_verysmall_num
+        else:
+            denom = 2.0*val
+        w = xb - ((xb-xc)*tmp2-(xb-xa)*tmp1)/denom
+        wlim = xb + grow_limit*(xc-xb)
+        if iter > maxiter:
+            #raise RuntimeError, "Too many iterations."
+            raise RuntimeError("Too many iterations.")
+        iter += 1
+        if (w-xc)*(xb-w) > 0.0:
+            fw = func(*((w,)+args))
+            funcalls += 1
+            if (fw < fc):
+                xa = xb; xb=w; fa=fb; fb=fw
+                return xa, xb, xc, fa, fb, fc, funcalls
+            elif (fw > fb):
+                xc = w; fc=fw
+                return xa, xb, xc, fa, fb, fc, funcalls
+            w = xc + _gold*(xc-xb)
+            fw = func(*((w,)+args))
+            funcalls += 1
+        elif (w-wlim)*(wlim-xc) >= 0.0:
+            w = wlim
+            fw = func(*((w,)+args))
+            funcalls += 1
+        elif (w-wlim)*(xc-w) > 0.0:
+            fw = func(*((w,)+args))
+            funcalls += 1
+            if (fw < fc):
+                xb=xc; xc=w; w=xc+_gold*(xc-xb)
+                fb=fc; fc=fw; fw=func(*((w,)+args))
+                funcalls += 1
+        else:
+            w = xc + _gold*(xc-xb)
+            fw = func(*((w,)+args))
+            funcalls += 1
+        xa=xb; xb=xc; xc=w
+        fa=fb; fb=fc; fc=fw
+    return xa, xb, xc, fa, fb, fc, funcalls
+
+
+
+
+def _linesearch_powell(func, p, xi, tol=1e-3):
+    """Line-search algorithm using fminbound.
+
+    Find the minimium of the function ``func(x0+ alpha*direc)``.
+
+    """
+    def myfunc(alpha):
+        return func(p + alpha * xi)
+    alpha_min, fret, iter, num = brent(myfunc, full_output=1, tol=tol)
+    xi = alpha_min*xi
+    return squeeze(fret), p+xi, xi
+
+
+def fmin_powell(func, x0, args=(), xtol=1e-4, ftol=1e-4, maxiter=None,
+                maxfun=None, full_output=0, disp=1, retall=0, callback=None,
+                direc=None):
+    """Minimize a function using modified Powell's method.
+
+    Parameters
+    ----------
+    func : callable f(x,*args)
+        Objective function to be minimized.
+    x0 : ndarray
+        Initial guess.
+    args : tuple
+        Eextra arguments passed to func.
+    callback : callable
+        An optional user-supplied function, called after each
+        iteration.  Called as ``callback(xk)``, where ``xk`` is the
+        current parameter vector.
+    direc : ndarray
+        Initial direction set.
+
+    Returns
+    -------
+    xopt : ndarray
+        Parameter which minimizes `func`.
+    fopt : number
+        Value of function at minimum: ``fopt = func(xopt)``.
+    direc : ndarray
+        Current direction set.
+    iter : int
+        Number of iterations.
+    funcalls : int
+        Number of function calls made.
+    warnflag : int
+        Integer warning flag:
+            1 : Maximum number of function evaluations.
+            2 : Maximum number of iterations.
+    allvecs : list
+        List of solutions at each iteration.
+
+    Other Parameters
+    ----------------
+    xtol : float
+        Line-search error tolerance.
+    ftol : float
+        Relative error in ``func(xopt)`` acceptable for convergence.
+    maxiter : int
+        Maximum number of iterations to perform.
+    maxfun : int
+        Maximum number of function evaluations to make.
+    full_output : bool
+        If True, fopt, xi, direc, iter, funcalls, and
+        warnflag are returned.
+    disp : bool
+        If True, print convergence messages.
+    retall : bool
+        If True, return a list of the solution at each iteration.
+
+    Notes
+    -----
+    Uses a modification of Powell's method to find the minimum of
+    a function of N variables.
+
+    """
+    # we need to use a mutable object here that we can update in the
+    # wrapper function
+    fcalls, func = wrap_function(func, args)
+    x = asarray(x0).flatten()
+    if retall:
+        allvecs = [x]
+    N = len(x)
+    rank = len(x.shape)
+    if not -1 < rank < 2:
+        #raise ValueError, "Initial guess must be a scalar or rank-1 sequence."
+        raise ValueError("Initial guess must be a scalar or rank-1 sequence.")
+    if maxiter is None:
+        maxiter = N * 1000
+    if maxfun is None:
+        maxfun = N * 1000
+
+
+    if direc is None:
+        direc = eye(N, dtype=float)
+    else:
+        direc = asarray(direc, dtype=float)
+
+    fval = squeeze(func(x))
+    x1 = x.copy()
+    iter = 0;
+    ilist = range(N)
+    while True:
+        fx = fval
+        bigind = 0
+        delta = 0.0
+        for i in ilist:
+            direc1 = direc[i]
+            fx2 = fval
+            fval, x, direc1 = _linesearch_powell(func, x, direc1, tol=xtol*100)
+            if (fx2 - fval) > delta:
+                delta = fx2 - fval
+                bigind = i
+        iter += 1
+        if callback is not None:
+            callback(x)
+        if retall:
+            allvecs.append(x)
+        if (2.0*(fx - fval) <= ftol*(abs(fx)+abs(fval))+1e-20): break
+        if fcalls[0] >= maxfun: break
+        if iter >= maxiter: break
+
+        # Construct the extrapolated point
+        direc1 = x - x1
+        x2 = 2*x - x1
+        x1 = x.copy()
+        fx2 = squeeze(func(x2))
+
+        if (fx > fx2):
+            t = 2.0*(fx+fx2-2.0*fval)
+            temp = (fx-fval-delta)
+            t *= temp*temp
+            temp = fx-fx2
+            t -= delta*temp*temp
+            if t < 0.0:
+                fval, x, direc1 = _linesearch_powell(func, x, direc1,
+                                                     tol=xtol*100)
+                direc[bigind] = direc[-1]
+                direc[-1] = direc1
+
+    warnflag = 0
+    if fcalls[0] >= maxfun:
+        warnflag = 1
+        if disp:
+            print("Warning: Maximum number of function evaluations has been exceeded.")
+    elif iter >= maxiter:
+        warnflag = 2
+        if disp:
+            print("Warning: Maximum number of iterations has been exceeded")
+    else:
+        if disp:
+            print("Optimization terminated successfully.")
+            print("         Current function value: %f" % fval)
+            print("         Iterations: %d" % iter)
+            print("         Function evaluations: %d" % fcalls[0])
+
+    x = squeeze(x)
+
+    if full_output:
+        retlist = x, fval, direc, iter, fcalls[0], warnflag
+        if retall:
+            retlist += (allvecs,)
+    else:
+        retlist = x
+        if retall:
+            retlist = (x, allvecs)
+
+    return retlist
+
+#
+# Scipy powell optimization method does not have xmin, xmax.  The following
+# is just a simple wrapper on the optimization method.
+#
+def my_fmin_powell( fcn, x0, xmin, xmax, args=(), xtol=1e-4, ftol=1e-4,
+                    maxiter=None, maxfev=None, full_output=0, verbose=0,
+                    retall=0, callback=None, direc=None):
+
+    FUNC_MAX = numpy.float_(numpy.finfo(numpy.float_).max)
+
+    N = len( x0 )
+    if maxiter is None:
+        maxiter = N * 1000
+
+    if maxfev is None:
+        maxfev = N * 1000
+
+    def _outside_limits(x, xmin, xmax):
+        return (numpy.any(x < xmin) or numpy.any(x > xmax))
+
+    myxmin = asarray( xmin )
+    myxmax = asarray( xmax )
+    orig_fcn = fcn
+    def fcn(x_new):
+        if _outside_limits(x_new, myxmin, myxmax):        
+            return FUNC_MAX
+        return orig_fcn(x_new)
+
+    result = fmin_powell( fcn, asarray(x0), args=args, xtol=xtol, ftol=ftol,
+                          maxiter=maxiter, full_output=1, disp=verbose,
+                          retall=retall, callback=callback, direc=direc )
+    xpar = result[ 0 ]
+    fval = result[ 1 ]
+    nfev = result[ 4 ]
+    warnflag = result[ 5 ]
+
+    key = {
+        0: (True, 'Optimization terminated successfully.'),
+        1: (False,
+            'number of function evaluations has exceeded maxfev=%d' % maxfev),
+        2: (False,
+            'number of iterations has exceeded maxiter=%d' % maxiter)
+        }
+
+    status, msg = key.get(warnflag, (False, 'unknown status flag (%d)' % warnflag))
+    retlist = (status, xpar, fval )
+    retlist += ( msg, { 'info' : warnflag, 'nfev': nfev } )
+    return retlist
+

devel/svdwf/f2_work/f2_opt/opt_Jas/opt_jast_freegrad.py

@@ -0,0 +1,254 @@
+
+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
+from modif_powell_imp import my_fmin_powell
+
+
+
+
+#------------------------------------------------------------------------------
+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 = 300
+    total_time_f = 1000
+    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/aammar/qp2/src/svdwf/f2_work/f2_opt/opt_Jas/f2_Jastopt"
+    ezfio.set_file(EZFIO_file)
+
+    # PARAMETERS
+    thresh = 1.e-2
+
+    # maximum allowed number of function evaluations
+    N_fev = 50
+    # # #                     ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~                 # # #
+
+
+    print(" Today's date:", datetime.now() )
+    print(" EZFIO file = {}".format(EZFIO_file))
+
+    # map nuclei to a list
+    # for f2 this will give: atom_map = [[0, 1]]
+    atom_map = make_atom_map()
+
+    n_par = len(atom_map)  # nb of nclear parameters
+    n_par = n_par + 1      # e-e parameter b
+    print(' nb of parameters = {}'.format(n_par))
+
+    x = get_params_pen()
+    print(' initial pen: {}'.format(x))
+
+    b_par = get_params_b()
+    print(' initial   b: {}'.format(b_par))
+
+    x = np.append(x, b_par)
+
+
+
+    i_fev = 1
+    memo_energy = {'fmin': 100.}
+
+    x_min = [ (0.001) for _ in range(n_par) ] 
+    x_max = [ (9.999) for _ in range(n_par) ]
+    opt   = my_fmin_powell( f, x, x_min, x_max
+			     , xtol        = 0.02
+			     , ftol        = thresh 
+		             , maxfev      = N_fev
+			     , full_output = 1
+                             , verbose     = 1 )
+
+    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.) )
+#_____________________________________________________________________________________________________________
+#_____________________________________________________________________________________________________________
+#_____________________________________________________________________________________________________________

devel/svdwf/h2o_work/FN_test/cc_pCVDZ/QMC_nsvd.py

@@ -0,0 +1,176 @@
+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
+from scipy.linalg import eig, eigh
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
+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', 'None'
+                                      , '-m', 'SRMC'
+                                      , '-s', 'Brownian'
+                                      , '-l', str(block_time)
+                                      , '--time-step=0.0005'
+                                      , '-t', str(total_time)
+                                      , EZFIO_file])
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
+def get_Aref():
+    Aref = np.zeros( (n_alpha, n_beta) )
+    for k in range(n_det):
+        i         = A_rows[k] - 1
+        j         = A_cols[k] - 1
+        Aref[i,j] = A_vals[0][k]
+    return( Aref )
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
+def check_svd_error( A, U, S, Vt ):
+    norm_A  = np.linalg.norm(A, ord='fro')
+    A_SVD   = np.linalg.multi_dot([ U, np.diag(S), Vt ])
+    err_SVD = 100. * np.linalg.norm( A - A_SVD, ord="fro") / norm_A
+    print(' error between A_SVD and Aref = {} %\n'.format(err_SVD) )
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
+
+
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
+def TSVD_save_EZFIO():
+
+    U_toEZFIO = np.zeros( ( 1, U_TSVD.shape[1], U_TSVD.shape[0] ) )
+    V_toEZFIO = np.zeros( ( 1, V_TSVD.shape[1], V_TSVD.shape[0] ) )
+    U_toEZFIO[0,:,:] = U_TSVD.T
+    V_toEZFIO[0,:,:] = V_TSVD.T
+
+    ezfio.set_spindeterminants_n_svd_coefs( low_rank )
+    ezfio.set_spindeterminants_psi_svd_alpha( U_toEZFIO )
+    ezfio.set_spindeterminants_psi_svd_beta ( V_toEZFIO )
+    ezfio.set_spindeterminants_psi_svd_coefs( S_TSVD )
+
+    print(' SVD vectors & coeff are saved to EZFIO ')
+# ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ ! ~ !
+
+
+
+
+if __name__ == '__main__':
+
+    t0 = time.time()
+    print(" Today's date:", datetime.now() )
+
+    # EZFIO file
+    EZFIO_file = "/home/aammar/qp2/src/svdwf/h2o_work/FN_test/cc_pCVDZ/h2o_dz_nsvd"
+    ezfio.set_file(EZFIO_file)
+    print(" filename = {}".format(EZFIO_file))
+
+    # parameters
+    energ_nuc = 9.194966082434476
+
+    # get spindeterminant data from EZFIO
+    n_alpha = ezfio.get_spindeterminants_n_det_alpha()
+    n_beta  = ezfio.get_spindeterminants_n_det_beta()
+    A_rows  = np.array(ezfio.get_spindeterminants_psi_coef_matrix_rows()   )
+    A_cols  = np.array(ezfio.get_spindeterminants_psi_coef_matrix_columns())
+    A_vals  = np.array(ezfio.get_spindeterminants_psi_coef_matrix_values() )
+    n_det   = A_rows.shape[0]
+    print(' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~')
+    print(' matrix: {} x {}'.format(n_alpha,n_beta))
+    print(' n_det = {}'.format(n_det))
+    print(' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~')
+    # construct intial dense matrix
+    Aref = get_Aref()
+    # perform initial Full SVD
+    print(' ----- Performing Full SVD ----- ')
+    U_FSVD, S_FSVD, Vt_FSVD  = np.linalg.svd(Aref, full_matrices=False)
+    V_FSVD = Vt_FSVD.T
+    #print(' initial psi coeff = {}\n'.format(S_FSVD))
+    check_svd_error( Aref, U_FSVD, S_FSVD, Vt_FSVD )
+
+    # run QMC before SVD
+    block_time = 500  # in sec
+    total_time = 3000 # in sec
+    set_vmc_params()
+    run_qmc()
+    t_read = time.time()
+    print(' getting QMCCHEM results from {}'.format(EZFIO_file) )
+    results =  subprocess.check_output(['qmcchem', 'result', EZFIO_file],  encoding='UTF-8')
+    print(' getting results after {} minutes \n'.format( (time.time()-t_read)/60. ))
+    Eloc, ErrEloc = get_energy()
+    print(' Eloc = {} +/- {}'.format(Eloc, ErrEloc))
+    print(' {} <= Eloc <= {} \n'.format(Eloc-ErrEloc,Eloc+ErrEloc))
+
+    #_________________________________________________________________________________________
+    #
+    # loop over truncated rank
+    #_________________________________________________________________________________________
+
+    low_rank_min = 5
+    low_rank_max = 31
+
+    for low_rank in range( low_rank_min, low_rank_max+1, 2 ):
+
+        t_it = time.time()
+        print(" SVD iteration rank = {}".format(low_rank))
+
+        # SVD naive truncation
+        U_TSVD  = U_FSVD[:, 0:low_rank+1]
+        V_TSVD  = V_FSVD[:, 0:low_rank+1]
+        Vt_TSVD = V_TSVD.T
+        S_TSVD  = S_FSVD[0:low_rank+1]
+
+        # check truncated SVD error
+        check_svd_error( Aref, U_TSVD, S_TSVD, Vt_TSVD )
+
+        # save new coefficients to EZFIO
+        TSVD_save_EZFIO()
+
+        # set QMC settings and run
+        block_time = 500  # in sec
+        total_time = 3000 # in sec
+        set_vmc_params()
+        run_qmc()
+
+        # read QMC=CHEM results
+        t_read = time.time()
+        print(' getting QMCCHEM results from {}'.format(EZFIO_file) )
+        results =  subprocess.check_output(['qmcchem', 'result', EZFIO_file],  encoding='UTF-8')
+        print(' getting results after {} minutes \n'.format( (time.time()-t_read)/60. ))
+
+        # < E_loc >
+        Eloc, ErrEloc = get_energy()
+        print(' Eloc = {} +/- {}'.format(Eloc, ErrEloc))
+        print(' {} <= Eloc <= {} \n'.format(Eloc-ErrEloc,Eloc+ErrEloc))
+
+        print(" iteration time = {:.3f} minutes \n".format((time.time()-t_it)/60.) )
+    #_________________________________________________________________________________________
+
+    print(" end after {:.3f} minutes".format((time.time()-t0)/60.) )
+
+# end

devel/svdwf/h2o_work/FN_test/cc_pCVDZ/read_selectedSVD.py

@@ -0,0 +1,62 @@
+
+import numpy as np
+from ezfio import ezfio
+from datetime import datetime
+import time
+from matplotlib import pyplot as plt
+from scipy.sparse import coo_matrix
+
+
+
+def plot_coo_matrix(m):
+    if not isinstance(m, coo_matrix):
+        m = coo_matrix(m)
+    fig = plt.figure()
+    ax = fig.add_subplot(111, facecolor='black')
+    ax.plot(m.col, m.row, 's', color='white', ms=1)
+    ax.set_xlim(0, m.shape[1])
+    ax.set_ylim(0, m.shape[0])
+    ax.set_aspect('equal')
+    for spine in ax.spines.values():
+        spine.set_visible(False)
+    ax.invert_yaxis()
+    ax.set_aspect('equal')
+    ax.set_xticks([])
+    ax.set_yticks([])
+    return ax
+
+
+if __name__ == "__main__":
+
+    t0 = time.time()
+
+    EZFIO_file = "/home/aammar/qp2/src/svdwf/h2o_work/FN_test/cc_pCVDZ/h2o_dz"
+    ezfio.set_file(EZFIO_file)
+    print(" EZFIO = {}\n".format(EZFIO_file))
+
+    n_alpha = ezfio.get_spindeterminants_n_det_alpha()
+    n_beta  = ezfio.get_spindeterminants_n_det_beta()
+    print(' matrix: {} x {}\n'.format(n_alpha,n_beta))
+
+    n_selected = 15 * 15
+
+    # selected with v2
+    f     = open("fort.222", "r")
+    lines = f.readlines()
+    f.close()
+    E_v2      = float(lines[-1].split()[4])
+    deltaE_v2 = np.zeros((n_alpha,n_beta))
+    rows, cols, vals = [], [], []
+    print("E_v2 = {}\n".format(E_v2))
+    for i in range(n_selected):
+        line   = lines[i].split()
+        ia, ib = int(line[1]), int(line[2])
+        deltaE_v2[ia,ib] = float(line[3])/E_v2
+        rows.append(ia)
+        cols.append(ib)
+        vals.append(deltaE_v2[ia,ib])
+
+    m   = coo_matrix((vals, (rows, cols)), shape=(n_alpha,n_beta))
+    ax  = plot_coo_matrix(m)
+    ax.figure.savefig("selected_SVD.pdf")
+

devel/svdwf/invFSVD_det.irp.f

@@ -0,0 +1,199 @@
+
+program invFSVD_det
+
+  BEGIN_DOC
+  ! build CI matrix from SVD vectors
+  END_DOC
+
+  implicit none
+
+  read_wf = .True.
+  TOUCH read_wf
+
+  call run()
+
+end
+
+
+subroutine run
+
+  implicit none
+
+  integer                       :: mm, nn, i_state, low_rank
+  integer                       :: i, j, k, l
+  double precision              :: tmp1, eps_det
+  double precision, allocatable :: U_SVD(:,:), D_SVD(:), V_SVD(:,:), A_SVD(:,:), US(:,:)
+  double precision, allocatable :: newpsi_rows(:), newpsi_columns(:), newpsi_values(:)
+  double precision              :: t0, t1, t2
+ 
+  call CPU_TIME(t0)
+
+  i_state = 1
+  mm      = n_det_alpha_unique
+  nn      = n_det_beta_unique
+  print *, ' matrix dimensions:', mm,'x',nn
+  print *, ' N det:', N_det
+
+  call ezfio_get_spindeterminants_n_svd_coefs(low_rank)
+  print *, ' SVD rank:', low_rank
+
+  allocate( U_SVD(mm,low_rank), D_SVD(low_rank), V_SVD(nn,low_rank) )
+  call ezfio_get_spindeterminants_psi_svd_alpha(U_SVD)
+  call ezfio_get_spindeterminants_psi_svd_beta (V_SVD)
+  call ezfio_get_spindeterminants_psi_svd_coefs(D_SVD)
+  print *, ' read EZFIO SVD vectors OK'
+
+  ! US = U x S :
+  allocate( US(mm,low_rank) )
+  US(:,:) = 0.d0
+  do i = 1, mm
+    do l = 1, low_rank
+      US(i,l) = U_SVD(i,l) * D_SVD(l)
+    enddo
+  enddo
+  print *, ' U x D: ok'
+  deallocate( U_SVD , D_SVD )
+
+  ! A_TSVD = US x V.T
+  allocate( A_SVD(mm,nn) )
+  A_SVD(:,:) = 0.d0
+  call dgemm( 'N', 'T', mm, nn, low_rank, 1.d0 &
+                , US     , size(US   ,1)       &
+                , V_SVD  , size(V_SVD,1)       &
+                , 0.d0, A_SVD, size(A_SVD,1)   )
+  print *, ' U x D x Vt: ok'
+  deallocatE(US)
+
+  call ezfio_set_spindeterminants_n_states(N_states)
+  call ezfio_set_spindeterminants_n_det_alpha(n_det_alpha_unique)
+  call ezfio_set_spindeterminants_n_det_beta(n_det_beta_unique)
+
+  print *, 'EZFIO set n_det_alpha and n_det_beta'
+
+  ! ---------------
+  eps_det = 1d-13 
+  print *, ' det coeff thresh for consideration =', eps_det
+  ! ---------------
+
+
+  k = 0
+  do j = 1, nn
+    do i = 1, mm
+      tmp1 = A_SVD(i,j)
+      if( dabs(tmp1) .lt. (eps_det) ) cycle      
+      k = k + 1
+    enddo
+  enddo
+  print *, ' non zero elements = ', k
+  
+
+!  call generate_all_alpha_beta_det_products
+!  call save_wavefunction
+
+  call all_ab_det(eps_det, A_SVD)
+  call update_SVDWF(eps_det, k, A_SVD)
+
+  deallocate( A_SVD )
+
+
+  call CPU_TIME(t2)
+  print *, ''
+  print *, ' end after'
+  print *, (t2-t0)/60.d0, 'min'
+
+end
+
+
+
+subroutine update_SVDWF(eps_det, n_ab, A_SVD)
+
+  implicit none
+  
+  integer         , intent(in)   :: n_ab
+  double precision, intent(in)   :: eps_det
+  double precision, intent(in)   :: A_SVD(n_det_alpha_unique,n_det_beta_unique)
+
+  integer                        :: i, j, l
+  integer(bit_kind), allocatable :: tmp_det(:,:,:)
+  double precision,  allocatable :: tmp_coef(:)
+
+
+  PROVIDE H_apply_buffer_allocated
+
+  allocate( tmp_coef(n_ab) )
+  allocate (tmp_det(N_int,2,n_ab))
+
+  l = 0
+  do j = 1, N_det_beta_unique
+    do i = 1, N_det_alpha_unique
+
+      if( (dabs(A_SVD(i,j)) .ge. eps_det) .and. (l.le.n_ab) ) then
+        l = l + 1
+        tmp_det(1:N_int,1,l) = psi_det_alpha_unique(1:N_int,i)
+        tmp_det(1:N_int,2,l) = psi_det_beta_unique (1:N_int,j)
+        tmp_coef(l) = A_SVD(i,j)
+      endif
+
+    enddo
+  enddo
+  print *, ' l_max =', l
+  print *, ' n_ab  =', n_ab
+
+  !call save_wavefunction_general(ndet,nstates ,psidet ,dim_psicoef,psicoef )
+  call save_wavefunction_general(l    ,n_states,tmp_det,l          ,tmp_coef)
+
+  deallocate(tmp_coef)
+  deallocate(tmp_det)
+
+end subroutine update_SVDWF
+
+
+
+
+
+subroutine all_ab_det(eps_det, A_SVD)
+
+  implicit none
+  
+  double precision, intent(in)   :: eps_det
+  double precision, intent(in)   :: A_SVD(n_det_alpha_unique,n_det_beta_unique)
+
+  integer                        :: i, j, k, l
+  integer                        :: iproc
+  integer(bit_kind), allocatable :: tmp_det(:,:,:)
+
+  integer, external              :: get_index_in_psi_det_sorted_bit
+  logical, external              :: is_in_wavefunction
+
+  PROVIDE H_apply_buffer_allocated
+
+  !$OMP PARALLEL DEFAULT(NONE) SHARED(psi_coef_sorted_bit, N_det_beta_unique,     &
+      !$OMP N_det_alpha_unique, N_int, psi_det_alpha_unique, psi_det_beta_unique, &
+      !$OMP eps_det, A_SVD )                                                      &
+      !$OMP PRIVATE(i,j,k,l,tmp_det,iproc)
+  !$ iproc = omp_get_thread_num()
+  allocate (tmp_det(N_int,2,N_det_alpha_unique))
+  !$OMP DO SCHEDULE(static,8)
+  do j=1,N_det_beta_unique
+    l = 1
+    do i=1,N_det_alpha_unique
+      do k=1,N_int
+        tmp_det(k,1,l) = psi_det_alpha_unique(k,i)
+        tmp_det(k,2,l) = psi_det_beta_unique (k,j)
+      enddo
+      if( (.not.is_in_wavefunction(tmp_det(1,1,l),N_int)) .and. (dabs(A_SVD(i,j)) .ge. eps_det) ) then
+        l = l + 1
+      endif
+    enddo
+    call fill_H_apply_buffer_no_selection(l-1, tmp_det, N_int, iproc)
+  enddo
+  !$OMP END DO
+  deallocate(tmp_det)
+  !$OMP END PARALLEL
+
+  call copy_H_apply_buffer_to_wf
+  SOFT_TOUCH psi_det psi_coef N_det N_det_beta_unique N_det_alpha_unique psi_det_alpha_unique psi_det_beta_unique
+
+  print *, ' new n_det =', N_det
+
+end subroutine all_ab_det()

devel/svdwf/invFSVD_spindet.irp.f

@@ -0,0 +1,120 @@
+
+program invFSVD_spindet
+
+  BEGIN_DOC
+  ! build CI matrix from SVD vectors
+  END_DOC
+
+  implicit none
+
+  read_wf = .True.
+  TOUCH read_wf
+
+  call run()
+
+end
+
+
+subroutine run
+
+  implicit none
+
+  integer                       :: mm, nn, i_state, low_rank
+  integer                       :: i, j, k, l
+  double precision              :: tmp1, eps_det
+  double precision, allocatable :: U_SVD(:,:), D_SVD(:), V_SVD(:,:), A_SVD(:,:), US(:,:)
+  double precision, allocatable :: newpsi_rows(:), newpsi_columns(:), newpsi_values(:)
+  double precision              :: t0, t1, t2
+ 
+  call CPU_TIME(t0)
+
+  i_state = 1
+  mm      = n_det_alpha_unique
+  nn      = n_det_beta_unique
+  print *, ' matrix dimensions:', mm,'x',nn
+  print *, ' N det:', N_det
+
+  call ezfio_get_spindeterminants_n_svd_coefs(low_rank)
+  print *, ' SVD rank:', low_rank
+
+  allocate( U_SVD(mm,low_rank), D_SVD(low_rank), V_SVD(nn,low_rank) )
+  call ezfio_get_spindeterminants_psi_svd_alpha(U_SVD)
+  call ezfio_get_spindeterminants_psi_svd_beta (V_SVD)
+  call ezfio_get_spindeterminants_psi_svd_coefs(D_SVD)
+  print *, ' read EZFIO SVD vectors OK'
+
+  ! US = U x S :
+  allocate( US(mm,low_rank) )
+  US(:,:) = 0.d0
+  do i = 1, mm
+    do l = 1, low_rank
+      US(i,l) = U_SVD(i,l) * D_SVD(l)
+    enddo
+  enddo
+  print *, ' U x D: ok'
+  deallocate( U_SVD , D_SVD )
+
+  ! A_TSVD = US x V.T
+  allocate( A_SVD(mm,nn) )
+  A_SVD(:,:) = 0.d0
+  call dgemm( 'N', 'T', mm, nn, low_rank, 1.d0 &
+                , US     , size(US   ,1)       &
+                , V_SVD  , size(V_SVD,1)       &
+                , 0.d0, A_SVD, size(A_SVD,1)   )
+  print *, ' U x D x Vt: ok'
+  deallocatE(US)
+
+  call ezfio_set_spindeterminants_n_states(N_states)
+  call ezfio_set_spindeterminants_n_det_alpha(n_det_alpha_unique)
+  call ezfio_set_spindeterminants_n_det_beta(n_det_beta_unique)
+
+  print *, 'EZFIO set n_det_alpha and n_det_beta'
+
+  ! ---------------
+  eps_det = 1d-15 
+  print *, ' det coeff thresh for consideration =', eps_det
+  ! ---------------
+
+
+  k = 0
+  do j = 1, nn
+    do i = 1, mm
+      tmp1 = A_SVD(i,j)
+      if( dabs(tmp1) .lt. (eps_det) ) cycle      
+      k = k + 1
+    enddo
+  enddo
+  print *, ' non zero elements = ', k
+
+  allocate( newpsi_rows(k), newpsi_columns(k), newpsi_values(k) )
+  k = 0
+  do j = 1, nn
+    do i = 1, mm
+      tmp1 = A_SVD(i,j)
+      if( dabs(tmp1) .lt. (eps_det) ) cycle      
+      k                 = k + 1
+
+      newpsi_rows   (k) = i
+      newpsi_columns(k) = j
+      newpsi_values (k) = tmp1
+
+    enddo
+  enddo
+
+  call ezfio_set_spindeterminants_n_det(N_det)
+  call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns)
+  call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_bilinear_matrix_values)
+  call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows)
+
+
+  deallocate( A_SVD )
+  deallocate( newpsi_rows, newpsi_columns, newpsi_values )
+
+
+
+  call CPU_TIME(t2)
+  print *, ''
+  print *, ' end after'
+  print *, (t2-t0)/60.d0, 'min'
+
+end

devel/svdwf/kl_H_kl_v1.irp.f

@@ -25,34 +25,19 @@ subroutine run
   integer                       :: degree, i_state
 
   integer                       :: i, j, k, l, m, n
+  integer                       :: ii, ia, ib
   double precision              :: x, y, h12
 
-  double precision, allocatable :: Uref(:,:), Dref(:), Vtref(:,:), Aref(:,:), Vref(:,:)
-
-  integer                       :: rank_max
-  double precision              :: E0, overlop, Ept2
-  double precision, allocatable :: H0(:,:)
-  double precision, allocatable :: eigvec0(:,:), eigval0(:), coeff_psi(:), coeff_tmp(:)
-
-  integer                       :: ii, ia, ib
-  double precision, allocatable :: Hdiag(:), Hkl_save(:,:), Hkl_1d(:), Hkl_tmp(:,:), Hdiag_tmp(:)
-
-  integer                       :: na_new, nb_new, ind_new, ind_gs
-  double precision              :: ctmp, coeff_new
-  double precision, allocatable :: epsil(:), epsil_energ(:), check_ov(:)
-
-  double precision, allocatable :: Uezfio(:,:,:), Dezfio(:,:), Vezfio(:,:,:)
+  double precision, allocatable :: Uref(:,:), Dref(:), Vref(:,:), Vtref(:,:), Aref(:,:)
+  double precision, allocatable :: Hdiag(:)
 
   integer                       :: ibeg_alpha, ibeg_beta, iend_alpha, iend_beta
   integer                       :: n_toselect, na_max, nb_max
   integer,          allocatable :: numalpha_toselect(:), numbeta_toselect(:)
 
-  integer                       :: cantor_pairing_ij, cantor_pairing_new
-  integer, allocatable          :: cantor_pairing(:), cantor_pairing_tmp(:)
-
   double precision              :: t_beg, t_end
-  integer(kind=8)               :: W_tbeg, W_tend, W_tbeg_it, W_tend_it, W_ir
-  real(kind=8)                  :: W_tot_time, W_tot_time_it
+  integer(kind=8)               :: W_tbeg, W_tend, W_ir
+  real(kind=8)                  :: W_tot_time
   integer                       :: nb_taches
 
   !$OMP PARALLEL
@@ -71,14 +56,36 @@ subroutine run
   call get_excitation_degree(det1,det2,degree,N_int)
   call i_H_j(det1, det2, N_int, h12)
 
-  ! ---------------------------------------------------------------------------------------
-  !                      construct the initial CISD matrix
-
   print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
-  print *, ' CISD matrix:', n_det_alpha_unique,'x',n_det_beta_unique
+  print *, ' CI   matrix:', n_det_alpha_unique,'x',n_det_beta_unique
   print *, ' N det      :', N_det
   print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
 
+
+  ibeg_alpha = 1
+  !iend_alpha = 10
+  iend_alpha = n_det_alpha_unique
+
+  ibeg_beta = 1
+  !iend_beta = 10
+  iend_beta = n_det_beta_unique
+
+  na_max     = iend_alpha - ibeg_alpha + 1
+  nb_max     = iend_beta  - ibeg_beta  + 1
+  n_toselect = na_max * nb_max
+
+  print *, ' na_max      = ', na_max
+  print *, ' nb_max      = ', nb_max
+  print *, ' n_toselect  = ', n_toselect
+
+  ! ---------------------------------------------------------------------------------------
+  !                                  perform a Full SVD
+  call cpu_time(t_beg)
+
+  allocate( Uref(n_det_alpha_unique,n_det_alpha_unique)     )
+  allocate( Dref(min(n_det_alpha_unique,n_det_beta_unique)) )
+  allocate( Vtref(n_det_beta_unique,n_det_beta_unique)      )
+  ! construct the initial CI matrix
   allocate( Aref(n_det_alpha_unique,n_det_beta_unique) )
   Aref(:,:) = 0.d0
   do k = 1, N_det
@@ -86,26 +93,10 @@ subroutine run
     j         = psi_bilinear_matrix_columns(k)
     Aref(i,j) = psi_bilinear_matrix_values(k,i_state)
   enddo
-
-  ! ---------------------------------------------------------------------------------------
-
-
-
-  ! ---------------------------------------------------------------------------------------
-  !                                  perform a Full SVD
-
-  allocate( Uref(n_det_alpha_unique,n_det_alpha_unique)     )
-  allocate( Dref(min(n_det_alpha_unique,n_det_beta_unique)) )
-  allocate( Vtref(n_det_beta_unique,n_det_beta_unique)      )
-
-  call cpu_time(t_beg)
+  ! perform a FSVD
   call svd_s(Aref, size(Aref,1), Uref, size(Uref,1), Dref, Vtref &
               , size(Vtref,1), n_det_alpha_unique, n_det_beta_unique)
-  call cpu_time(t_end)
-  print *, " SVD is performed after (min)", (t_end-t_beg)/60.
-
   deallocate( Aref , Dref )
-
   allocate( Vref(n_det_beta_unique,n_det_beta_unique) )
   do l = 1, n_det_beta_unique
     do i = 1, n_det_beta_unique
@@ -114,20 +105,33 @@ subroutine run
   enddo
   deallocate( Vtref )
 
-  ibeg_alpha = 1
-  iend_alpha = n_det_alpha_unique
-  na_max     = iend_alpha - ibeg_alpha + 1
-
-  ibeg_beta = 1
-  iend_beta = n_det_beta_unique
-  nb_max    = iend_beta - ibeg_beta + 1
-
-  n_toselect = na_max * nb_max
-
-  print *, ' na_max      = ', na_max
-  print *, ' nb_max      = ', nb_max
-  print *, ' n_toselect  = ', n_toselect
+!  ! read SVD vectors
+!  allocate( Uref(n_det_alpha_unique,iend_alpha) )
+!  allocate( Vref(n_det_beta_unique ,iend_beta ) )
+!  allocate( Dref( min(iend_alpha,iend_beta)   ) )
+!  open(unit=15, file="d_svd.txt", action='read')
+!    do i = 1, min(iend_alpha,iend_beta)
+!      read(15,*) Dref(i)
+!    enddo
+!  close(15)
+!  open(unit=15, file="u_svd.txt", action='read')
+!    do j = 1, iend_alpha
+!      do i = 1, n_det_alpha_unique
+!        read(15,*) Uref(i,j)
+!      enddo
+!    enddo
+!  close(15)
+!  open(unit=15, file="v_svd.txt", action='read')
+!    do j = 1, iend_beta
+!      do i = 1, n_det_beta_unique
+!        read(15,*) Vref(i,j)
+!      enddo
+!    enddo
+!  close(15)
 
+  call cpu_time(t_end)
+  print *, " SVD is performed after (min)", (t_end-t_beg)/60.
+  ! ---------------------------------------------------------------------------------------
 
   allocate( numalpha_toselect(n_toselect) , numbeta_toselect(n_toselect) )
   k = 0
@@ -160,29 +164,6 @@ subroutine run
   deallocate( numalpha_toselect, numbeta_toselect, Hdiag )
 
 
-  ! ***************************************************************************************************
-  ! save to ezfion
-  !allocate( Uezfio(n_det_alpha_unique,rank0,1), Dezfio(rank0,1), Vezfio(n_det_beta_unique,rank0,1) )
-  !do l = 1, rank0
-  !  Dezfio(l,1)   = coeff_psi(l)
-  !  Uezfio(:,l,1) = U0(:,l)
-  !  Vezfio(:,l,1) = V0(:,l)
-  !enddo
-  !call ezfio_set_spindeterminants_n_det(N_det)
-  !call ezfio_set_spindeterminants_n_states(N_states)
-  !call ezfio_set_spindeterminants_n_det_alpha(n_det_alpha_unique)
-  !call ezfio_set_spindeterminants_n_det_beta(n_det_beta_unique)
-  !call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows)
-  !call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns)
-  !call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_bilinear_matrix_values)
-
-  !call ezfio_set_spindeterminants_n_svd_coefs(rank0)
-  !call ezfio_set_spindeterminants_psi_svd_alpha(Uezfio)
-  !call ezfio_set_spindeterminants_psi_svd_beta(Vezfio )
-  !call ezfio_set_spindeterminants_psi_svd_coefs(Dezfio)
-  !deallocate( Uezfio, Dezfio, Vezfio )
-  ! ***************************************************************************************************
-
 
 
   call SYSTEM_CLOCK(COUNT=W_tend, COUNT_RATE=W_ir)
@@ -193,7 +174,6 @@ subroutine run
   print *, " total elapsed time (min) = ", W_tot_time/60.d0
   print *, ' ___________________________________________________________________'
 
-
 end
 
 

devel/svdwf/kl_H_kl_v2.irp.f

@@ -25,31 +25,17 @@ subroutine run
   integer                       :: degree, i_state
 
   integer                       :: i, j, k, l, m, n
+  integer                       :: ii, ia, ib
   double precision              :: x, y, h12
 
   double precision, allocatable :: Uref(:,:), Dref(:), Vtref(:,:), Aref(:,:), Vref(:,:)
 
-  integer                       :: rank_max
-  double precision              :: E0, overlop, Ept2
-  double precision, allocatable :: H0(:,:)
-  double precision, allocatable :: eigvec0(:,:), eigval0(:), coeff_psi(:), coeff_tmp(:)
-
-  integer                       :: ii, ia, ib
-  double precision, allocatable :: Hdiag(:), Hkl_save(:,:), Hkl_1d(:), Hkl_tmp(:,:), Hdiag_tmp(:)
-
-  integer                       :: na_new, nb_new, ind_new, ind_gs
-  double precision              :: ctmp, coeff_new
-  double precision, allocatable :: epsil(:), epsil_energ(:), check_ov(:)
-
-  double precision, allocatable :: Uezfio(:,:,:), Dezfio(:,:), Vezfio(:,:,:)
+  double precision, allocatable :: Hdiag(:)
 
   integer                       :: ibeg_alpha, ibeg_beta, iend_alpha, iend_beta
   integer                       :: n_toselect, na_max, nb_max
   integer,          allocatable :: numalpha_toselect(:), numbeta_toselect(:)
 
-  integer                       :: cantor_pairing_ij, cantor_pairing_new
-  integer, allocatable          :: cantor_pairing(:), cantor_pairing_tmp(:)
-
   double precision              :: t_beg, t_end
   integer(kind=8)               :: W_tbeg, W_tend, W_tbeg_it, W_tend_it, W_ir
   real(kind=8)                  :: W_tot_time, W_tot_time_it
@@ -115,13 +101,15 @@ subroutine run
   deallocate( Vtref )
 
   ibeg_alpha = 1
-  iend_alpha = n_det_alpha_unique
-  na_max     = iend_alpha - ibeg_alpha + 1
+  iend_alpha = 100
+  !iend_alpha = n_det_alpha_unique
 
   ibeg_beta = 1
-  iend_beta = n_det_beta_unique
-  nb_max    = iend_beta - ibeg_beta + 1
+  iend_beta = 100
+  !iend_beta = n_det_beta_unique
 
+  na_max     = iend_alpha - ibeg_alpha + 1
+  nb_max     = iend_beta  - ibeg_beta  + 1
   n_toselect = na_max * nb_max
 
   print *, ' na_max      = ', na_max
@@ -155,36 +143,10 @@ subroutine run
     enddo
   close(11)
 
-
   deallocate( Uref, Vref )
   deallocate( numalpha_toselect, numbeta_toselect, Hdiag )
 
 
-  ! ***************************************************************************************************
-  ! save to ezfion
-  !allocate( Uezfio(n_det_alpha_unique,rank0,1), Dezfio(rank0,1), Vezfio(n_det_beta_unique,rank0,1) )
-  !do l = 1, rank0
-  !  Dezfio(l,1)   = coeff_psi(l)
-  !  Uezfio(:,l,1) = U0(:,l)
-  !  Vezfio(:,l,1) = V0(:,l)
-  !enddo
-  !call ezfio_set_spindeterminants_n_det(N_det)
-  !call ezfio_set_spindeterminants_n_states(N_states)
-  !call ezfio_set_spindeterminants_n_det_alpha(n_det_alpha_unique)
-  !call ezfio_set_spindeterminants_n_det_beta(n_det_beta_unique)
-  !call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows)
-  !call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns)
-  !call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_bilinear_matrix_values)
-
-  !call ezfio_set_spindeterminants_n_svd_coefs(rank0)
-  !call ezfio_set_spindeterminants_psi_svd_alpha(Uezfio)
-  !call ezfio_set_spindeterminants_psi_svd_beta(Vezfio )
-  !call ezfio_set_spindeterminants_psi_svd_coefs(Dezfio)
-  !deallocate( Uezfio, Dezfio, Vezfio )
-  ! ***************************************************************************************************
-
-
-
   call SYSTEM_CLOCK(COUNT=W_tend, COUNT_RATE=W_ir)
   W_tot_time   = real(W_tend - W_tbeg, kind=8) / real(W_ir, kind=8)
   print *, ' ___________________________________________________________________'
@@ -193,7 +155,6 @@ subroutine run
   print *, " total elapsed time (min) = ", W_tot_time/60.d0
   print *, ' ___________________________________________________________________'
 
-
 end
 
 

devel/svdwf/printSQ_ab_T_gd_v0.irp.f

@@ -0,0 +1,402 @@
+program printSQ_ab_T_gd_v0
+
+  implicit none
+
+  BEGIN_DOC
+  ! perturbative approach to build psi_postsvd
+  END_DOC
+
+  read_wf = .True.
+  TOUCH read_wf
+
+  PROVIDE N_int
+
+  call run()
+end
+
+
+subroutine run
+
+  USE OMP_LIB
+  USE bitmasks
+
+  implicit none
+
+  integer(bit_kind)             :: det1(N_int,2), det2(N_int,2)
+  integer                       :: degree, i_state
+  double precision              :: h12
+
+  integer                       :: i, j, k, l
+  double precision, allocatable :: T(:,:,:,:)
+
+  double precision, allocatable :: Uref(:,:), Dref(:), Vtref(:,:), Aref(:,:), Vref(:,:)
+
+  double precision              :: ti, tf
+  integer                       :: nb_taches
+
+  !$OMP PARALLEL
+  nb_taches = OMP_GET_NUM_THREADS()
+  !$OMP END PARALLEL
+
+  call wall_time(ti)
+
+  i_state = 1
+
+  det1(:,1) = psi_det_alpha_unique(:,1)
+  det2(:,1) = psi_det_alpha_unique(:,1)
+  det1(:,2) = psi_det_beta_unique(:,1)
+  det2(:,2) = psi_det_beta_unique(:,1)
+  call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
+  call get_excitation_degree(det1,det2,degree,N_int)
+  call i_H_j(det1, det2, N_int, h12)
+
+
+
+  ! ---------------------------------------------------------------------------------------
+  ! ---------------------------------------------------------------------------------------
+  ! ---------------------------------------------------------------------------------------
+  !                      construct the initial CI matrix
+
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+  print *, ' CI matrix :', n_det_alpha_unique,'x',n_det_beta_unique
+  print *, ' N det     :', N_det
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+
+  allocate( Aref(n_det_alpha_unique,n_det_beta_unique) )
+  Aref(:,:) = 0.d0
+  do k = 1, N_det
+    i         = psi_bilinear_matrix_rows(k)
+    j         = psi_bilinear_matrix_columns(k)
+    Aref(i,j) = psi_bilinear_matrix_values(k,i_state)
+  enddo
+
+  allocate( Uref(n_det_alpha_unique,n_det_alpha_unique)     )
+  allocate( Dref(min(n_det_alpha_unique,n_det_beta_unique)) )
+  allocate( Vtref(n_det_beta_unique,n_det_beta_unique)      )
+  call svd_s(Aref, size(Aref,1), Uref, size(Uref,1), Dref, Vtref    &
+              , size(Vtref,1), n_det_alpha_unique, n_det_beta_unique)
+  print *, "     ---------- Full SVD is performed ----------------- "
+
+  allocate( Vref(n_det_beta_unique,n_det_beta_unique) )
+  do l = 1, n_det_beta_unique
+    do i = 1, n_det_beta_unique
+      Vref(i,l) = Vtref(l,i)
+    enddo
+  enddo
+  deallocate( Aref , Vtref , Dref )
+  ! ---------------------------------------------------------------------------------------
+  ! ---------------------------------------------------------------------------------------
+  ! ---------------------------------------------------------------------------------------
+  ! ---------------------------------------------------------------------------------------
+
+  allocate( T(n_det_alpha_unique,n_det_beta_unique,n_det_alpha_unique,n_det_beta_unique) )
+
+  call const_2b(T)
+  call const_ab_T_gd(Uref, Vref, T)
+
+  deallocate( T )
+  deallocate( Uref , Vref )
+
+  call wall_time(tf)
+
+  print *, ' ___________________________________________________________________'
+  print *, ' '
+  !print *, " Execution avec ", nb_taches, " threads"
+  print *, " Execution avec 1 threads"
+  print *, " total elapsed time (min) = ", (tf-ti)/60.d0
+  print *, ' ___________________________________________________________________'
+
+
+end
+
+
+
+  !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!
+  !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---! 
+  ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+
+  !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!
+  !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---! 
+  ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+
+  !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!
+  !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---! 
+  ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+
+  !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!
+  !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---! 
+  ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+
+
+
+
+subroutine const_2b(T)
+
+  USE bitmasks
+  implicit none
+
+  double precision, external    :: get_two_e_integral
+
+  double precision, intent(out) :: T(n_det_alpha_unique,n_det_beta_unique,n_det_alpha_unique,n_det_beta_unique )
+
+  integer                       :: na, nb
+  integer                       :: i, k, j, l
+
+  integer(bit_kind)             :: psi_ij(N_int,2), psi_kl(N_int,2)
+  double precision              :: phase
+  integer                       :: degree, h1, h2, p1, p2, s1, s2, e1, e2
+  integer                       :: ii, jj
+  integer                       :: exc(0:2,2,2)
+
+  integer                       :: occ(N_int*bit_kind_size,2), n_occ_alpha
+
+  double precision              :: two_body_fact
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+  
+  T(:,:,:,:) = 0.d0
+
+  ! -----------------------------------------------------------------------------------------------------------------
+  do i = 1, na
+    psi_ij(1:N_int,1) = psi_det_alpha_unique(1:N_int,i)
+    do j = 1, nb
+      psi_ij(1:N_int,2) = psi_det_beta_unique(1:N_int,j)
+
+      call bitstring_to_list(psi_ij(1,1), occ(1,1), n_occ_alpha, N_int)
+      call bitstring_to_list(psi_ij(1,2), occ(1,2), n_occ_alpha, N_int)
+
+      do k = 1, na
+        psi_kl(1:N_int,1) = psi_det_alpha_unique(1:N_int,k)
+        do l = 1, nb
+          psi_kl(1:N_int,2) = psi_det_beta_unique(1:N_int,l)
+
+          call get_excitation_degree(psi_ij, psi_kl, degree, N_int)
+
+          two_body_fact = 0.d0
+
+          if(degree .eq. 2) then
+
+            call get_double_excitation(psi_ij, psi_kl, exc, phase, N_int)
+            call decode_exc(exc, degree, h1, p1, h2, p2, s1, s2)
+
+            select case(s1+s2)
+              case(2,4)
+                two_body_fact += phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
+                two_body_fact -= phase * get_two_e_integral(h1, h2, p2, p1, mo_integrals_map)
+              case(3) 
+                two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
+                two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
+            end select
+
+          else if(degree .eq. 1) then
+
+            call get_single_excitation(psi_ij, psi_kl, exc, phase, N_int)
+            call decode_exc(exc, degree, h1, p1, h2, p2, s1, s2)
+
+            select case(s1)
+              case(1)
+                do ii = 1, elec_alpha_num
+                  p2 = occ(ii,1)
+                  h2 = p2
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map) 
+                  two_body_fact -= 0.5d0 * phase * get_two_e_integral(h1, h2, p2, p1, mo_integrals_map) 
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map) 
+                  two_body_fact -= 0.5d0 * phase * get_two_e_integral(h2, h1, p1, p2, mo_integrals_map)
+                enddo
+                do ii = 1, elec_beta_num
+                  p2 = occ(ii,2)
+                  h2 = p2
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map) 
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
+                enddo
+              case(2)
+                do ii = 1, elec_alpha_num
+                  p2 = occ(ii,1)
+                  h2 = p2
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
+                enddo
+                do ii = 1, elec_beta_num
+                  p2 = occ(ii,2)
+                  h2 = p2
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map) 
+                  two_body_fact -= 0.5d0 * phase * get_two_e_integral(h1, h2, p2, p1, mo_integrals_map) 
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map) 
+                  two_body_fact -= 0.5d0 * phase * get_two_e_integral(h2, h1, p1, p2, mo_integrals_map) 
+                enddo
+            end select
+
+          else if(degree .eq. 0) then
+
+            do ii = 1, elec_alpha_num
+              e1 = occ(ii,1)
+              do jj = 1, elec_alpha_num
+                e2 = occ(jj,1)
+                two_body_fact += 0.5d0 * get_two_e_integral(e1, e2, e1, e2, mo_integrals_map)
+                two_body_fact -= 0.5d0 * get_two_e_integral(e1, e2, e2, e1, mo_integrals_map)
+              enddo
+              do jj = 1, elec_beta_num
+                e2 = occ(jj,2)
+                two_body_fact += 0.5d0 * get_two_e_integral(e1, e2, e1, e2, mo_integrals_map)
+                two_body_fact += 0.5d0 * get_two_e_integral(e2, e1, e2, e1, mo_integrals_map)
+              enddo
+            enddo
+            do ii = 1, elec_beta_num
+              e1 = occ(ii,2)
+              do jj = 1, elec_beta_num
+                e2 = occ(jj,2)
+                two_body_fact += 0.5d0 * get_two_e_integral(e1, e2, e1, e2, mo_integrals_map)
+                two_body_fact -= 0.5d0 * get_two_e_integral(e1, e2, e2, e1, mo_integrals_map)
+              enddo
+            enddo
+
+          end if
+
+          T(i,j,k,l) = two_body_fact
+        enddo
+      enddo
+    enddo
+  enddo
+  ! -----------------------------------------------------------------------------------------------------------------
+
+  return
+end subroutine const_2b
+
+
+
+
+
+
+
+
+
+
+
+
+subroutine const_ab_T_gd(Uref, Vref, T)
+
+  implicit none
+
+  double precision, intent(in)  :: Uref(n_det_alpha_unique,n_det_alpha_unique)
+  double precision, intent(in)  :: Vref(n_det_beta_unique ,n_det_beta_unique)
+  double precision, intent(in)  :: T(n_det_alpha_unique,n_det_beta_unique,n_det_alpha_unique,n_det_beta_unique )
+
+  integer                       :: na, nb
+
+  integer                       :: i, j, k, l, ii, jj, kk, ll
+  double precision              :: h12, T_abgd, sum_i, sum_j, sum_k, sum_l
+
+  double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:,:,:)
+
+  double precision              :: t1, t2
+
+  print *, ""
+  print *, " start const_ab_T_gd"
+  call wall_time(t1)
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  allocate( tmp1(na,nb,na,nb) )
+  tmp1(:,:,:,:) = 0.d0
+  do ii = 1, na
+
+    do l = 1, nb
+      do j = 1, nb
+        do k = 1, na
+
+          sum_i = 0.d0
+          do i = 1, na
+            sum_i = sum_i + T(i,j,k,l) * Uref(i,ii)
+          enddo
+
+          tmp1(ii,j,k,l) = sum_i
+        enddo
+      enddo
+    enddo
+  enddo
+
+  allocate( tmp2(na,nb,na,nb) )
+  tmp2(:,:,:,:) = 0.d0
+  do ii = 1, na
+    do jj = 1, nb
+      do k = 1, na
+        do l = 1, nb
+          sum_j = 0.d0
+          do j = 1, nb
+            sum_j = sum_j + tmp1(ii,j,k,l) * Vref(j,jj)
+          enddo
+          tmp2(ii,jj,k,l) = sum_j
+        enddo
+      enddo
+    enddo
+  enddo
+  deallocate(tmp1)
+
+  allocate( tmp1(na,nb,na,nb) )
+  tmp1(:,:,:,:) = 0.d0
+  do ii = 1, na
+    do jj = 1, nb
+      do kk = 1, na
+        do l = 1, nb
+          sum_k = 0.d0
+          do k = 1, na
+            sum_k = sum_k + tmp2(ii,jj,k,l) * Uref(k,kk)
+          enddo
+          tmp1(ii,jj,kk,l) = sum_k
+        enddo
+      enddo
+    enddo
+  enddo
+  deallocate(tmp2)
+
+  allocate( tmp2(na,nb,na,nb) )
+  tmp2(:,:,:,:) = 0.d0
+  do ii = 1, na
+    do jj = 1, nb
+      do kk = 1, na
+        do ll = 1, nb
+          sum_l = 0.d0
+          do l = 1, nb
+            sum_l = sum_l + tmp1(ii,jj,kk,l) * Vref(l,ll)
+          enddo
+          tmp2(ii,jj,kk,ll) = sum_l
+        enddo
+      enddo
+    enddo
+  enddo
+  deallocate(tmp1)
+
+  open(UNIT=11, FILE="ab_T_gd_v0.dat", ACTION="WRITE")
+    do ii = 1, na
+      do jj = 1, nb
+        do kk = 1, na
+          do ll = 1, nb
+            T_abgd = tmp2(ii,jj,kk,ll)
+            write(11, '((F15.8))') T_abgd
+          enddo
+        enddo
+      enddo
+    enddo
+  close(11)
+
+  deallocate(tmp2)
+
+  call wall_time(t2)
+  print *, " end const_ab_T_gd after (min) ", (t2-t1)/60.
+  print *, ""
+
+  return
+end subroutine const_ab_T_gd
+
+
+

devel/svdwf/printSQ_ij_T_kl.irp.f

@@ -0,0 +1,257 @@
+program printSQ_ij_T_kl
+
+  implicit none
+
+  BEGIN_DOC
+  ! perturbative approach to build psi_postsvd
+  END_DOC
+
+  read_wf = .True.
+  TOUCH read_wf
+
+  PROVIDE N_int
+
+  call run()
+end
+
+
+subroutine run
+
+  USE OMP_LIB
+  USE bitmasks
+
+  implicit none
+
+  integer(bit_kind)             :: det1(N_int,2), det2(N_int,2)
+  integer                       :: degree, i_state
+  double precision              :: h12
+
+  integer                       :: i, j, k, l
+  double precision, allocatable :: T(:,:,:,:)
+
+  double precision              :: ti, tf
+  integer                       :: nb_taches
+
+  !$OMP PARALLEL
+  nb_taches = OMP_GET_NUM_THREADS()
+  !$OMP END PARALLEL
+
+  call wall_time(ti)
+
+  i_state = 1
+
+  det1(:,1) = psi_det_alpha_unique(:,1)
+  det2(:,1) = psi_det_alpha_unique(:,1)
+  det1(:,2) = psi_det_beta_unique(:,1)
+  det2(:,2) = psi_det_beta_unique(:,1)
+  call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
+  call get_excitation_degree(det1,det2,degree,N_int)
+  call i_H_j(det1, det2, N_int, h12)
+
+
+  ! ---------------------------------------------------------------------------------------
+  !                      construct the initial CI matrix
+
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+  print *, ' CI matrix :', n_det_alpha_unique,'x',n_det_beta_unique
+  print *, ' N det     :', N_det
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+
+  ! ---------------------------------------------------------------------------------------
+  ! ---------------------------------------------------------------------------------------
+
+
+  allocate( T(n_det_alpha_unique,n_det_beta_unique,n_det_alpha_unique,n_det_beta_unique) )
+  call const_2b(T)
+
+  open(UNIT=11, FILE="ij_T_kl.dat", ACTION="WRITE")
+    do i = 1, n_det_alpha_unique
+      do j = 1, n_det_beta_unique
+        do k = 1, n_det_alpha_unique
+          do l = 1, n_det_beta_unique
+            write(11, '(E15.7)') T(i,j,k,l)
+            !write(11, '(4(I5,2X), 5X, E15.7)') i, j, k, l, T(i,j,k,l)
+          enddo
+        enddo
+      enddo
+    enddo
+  close(11)
+
+  deallocate( T )
+
+  call wall_time(tf)
+
+  print *, ' ___________________________________________________________________'
+  print *, ' '
+  !print *, " Execution avec ", nb_taches, " threads"
+  print *, " Execution avec 1 threads"
+  print *, " total elapsed time (min) = ", (tf-ti)/60.d0
+  print *, ' ___________________________________________________________________'
+
+
+end
+
+
+
+  !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!
+  !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---! 
+  ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+
+  !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!
+  !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---! 
+  ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+
+  !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!
+  !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---! 
+  ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+
+  !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!     !/-\!
+  !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---!     !---! 
+  ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !     ! ! !
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+  !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!     !___!
+
+
+
+
+subroutine const_2b(T)
+
+  USE bitmasks
+  implicit none
+
+  double precision, external    :: get_two_e_integral
+
+  double precision, intent(out) :: T(n_det_alpha_unique,n_det_beta_unique,n_det_alpha_unique,n_det_beta_unique )
+
+  integer                       :: na, nb
+  integer                       :: i, k, j, l
+
+  integer(bit_kind)             :: psi_ij(N_int,2), psi_kl(N_int,2)
+  double precision              :: phase
+  integer                       :: degree, h1, h2, p1, p2, s1, s2, e1, e2
+  integer                       :: ii, jj
+  integer                       :: exc(0:2,2,2)
+
+  integer                       :: occ(N_int*bit_kind_size,2), n_occ_alpha
+
+  double precision              :: two_body_fact
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+  
+  T(:,:,:,:) = 0.d0
+
+  ! -----------------------------------------------------------------------------------------------------------------
+  do i = 1, na
+    psi_ij(1:N_int,1) = psi_det_alpha_unique(1:N_int,i)
+    do j = 1, nb
+      psi_ij(1:N_int,2) = psi_det_beta_unique(1:N_int,j)
+
+      call bitstring_to_list(psi_ij(1,1), occ(1,1), n_occ_alpha, N_int)
+      call bitstring_to_list(psi_ij(1,2), occ(1,2), n_occ_alpha, N_int)
+
+      do k = 1, na
+        psi_kl(1:N_int,1) = psi_det_alpha_unique(1:N_int,k)
+        do l = 1, nb
+          psi_kl(1:N_int,2) = psi_det_beta_unique(1:N_int,l)
+
+          call get_excitation_degree(psi_ij, psi_kl, degree, N_int)
+
+          two_body_fact = 0.d0
+
+          if(degree .eq. 2) then
+
+            call get_double_excitation(psi_ij, psi_kl, exc, phase, N_int)
+            call decode_exc(exc, degree, h1, p1, h2, p2, s1, s2)
+
+            select case(s1+s2)
+              case(2,4)
+                two_body_fact += phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
+                two_body_fact -= phase * get_two_e_integral(h1, h2, p2, p1, mo_integrals_map)
+              case(3) 
+                two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
+                two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
+            end select
+
+          else if(degree .eq. 1) then
+
+            call get_single_excitation(psi_ij, psi_kl, exc, phase, N_int)
+            call decode_exc(exc, degree, h1, p1, h2, p2, s1, s2)
+
+            select case(s1)
+              case(1)
+                do ii = 1, elec_alpha_num
+                  p2 = occ(ii,1)
+                  h2 = p2
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map) 
+                  two_body_fact -= 0.5d0 * phase * get_two_e_integral(h1, h2, p2, p1, mo_integrals_map) 
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map) 
+                  two_body_fact -= 0.5d0 * phase * get_two_e_integral(h2, h1, p1, p2, mo_integrals_map)
+                enddo
+                do ii = 1, elec_beta_num
+                  p2 = occ(ii,2)
+                  h2 = p2
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map) 
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
+                enddo
+              case(2)
+                do ii = 1, elec_alpha_num
+                  p2 = occ(ii,1)
+                  h2 = p2
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map)
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map)
+                enddo
+                do ii = 1, elec_beta_num
+                  p2 = occ(ii,2)
+                  h2 = p2
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h1, h2, p1, p2, mo_integrals_map) 
+                  two_body_fact -= 0.5d0 * phase * get_two_e_integral(h1, h2, p2, p1, mo_integrals_map) 
+                  two_body_fact += 0.5d0 * phase * get_two_e_integral(h2, h1, p2, p1, mo_integrals_map) 
+                  two_body_fact -= 0.5d0 * phase * get_two_e_integral(h2, h1, p1, p2, mo_integrals_map) 
+                enddo
+            end select
+
+          else if(degree .eq. 0) then
+
+            do ii = 1, elec_alpha_num
+              e1 = occ(ii,1)
+              do jj = 1, elec_alpha_num
+                e2 = occ(jj,1)
+                two_body_fact += 0.5d0 * get_two_e_integral(e1, e2, e1, e2, mo_integrals_map)
+                two_body_fact -= 0.5d0 * get_two_e_integral(e1, e2, e2, e1, mo_integrals_map)
+              enddo
+              do jj = 1, elec_beta_num
+                e2 = occ(jj,2)
+                two_body_fact += 0.5d0 * get_two_e_integral(e1, e2, e1, e2, mo_integrals_map)
+                two_body_fact += 0.5d0 * get_two_e_integral(e2, e1, e2, e1, mo_integrals_map)
+              enddo
+            enddo
+            do ii = 1, elec_beta_num
+              e1 = occ(ii,2)
+              do jj = 1, elec_beta_num
+                e2 = occ(jj,2)
+                two_body_fact += 0.5d0 * get_two_e_integral(e1, e2, e1, e2, mo_integrals_map)
+                two_body_fact -= 0.5d0 * get_two_e_integral(e1, e2, e2, e1, mo_integrals_map)
+              enddo
+            enddo
+
+          end if
+
+          T(i,j,k,l) = two_body_fact
+        enddo
+      enddo
+    enddo
+  enddo
+  ! -----------------------------------------------------------------------------------------------------------------
+
+  return
+end subroutine const_2b
+
+
+

devel/svdwf/print_2e_integrals.irp.f

@@ -0,0 +1,48 @@
+program print_2e_integrals
+
+  BEGIN_DOC
+  ! script to print 2-electron Coulomb integrals
+  END_DOC
+
+  implicit none
+
+  read_wf = .true.
+  TOUCH read_wf
+
+  call run()
+
+end 
+
+
+
+subroutine run()
+
+  implicit none
+
+  integer                    :: i, j, k, l
+  double precision, external :: get_ao_two_e_integral
+
+  print *, ' ao_num = ', ao_num
+
+!  provide ao_two_e_integrals_in_map
+!  print *, hf_energy
+
+  ! Map of Atomic integrals
+  ! i(r1) j(r2) 1/r12 k(r1) l(r2)
+  ! https://quantum-package.readthedocs.io/en/master/modules/ao_two_e_ints.html
+  open(unit=11, file='ao_2eCoulombIntegrals.txt', action='write')
+    do i = 1, ao_num 
+      do k = 1, ao_num 
+        do j = 1, ao_num 
+          do l = 1, ao_num
+!            write(11, '(e15.8)') get_two_e_integral(i, j, k, l, ao_integrals_map)
+            write(11, *) get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
+          enddo
+        enddo
+      enddo
+    enddo
+  close(11)
+
+end
+
+

devel/svdwf/print_ij_H_kl_det.irp.f

@@ -0,0 +1,129 @@
+program print_ij_H_kl_det
+
+  implicit none
+
+  BEGIN_DOC
+  ! perturbative approach to build psi_postsvd
+  ! without OMP
+  END_DOC
+
+  read_wf = .True.
+  TOUCH read_wf
+
+  PROVIDE N_int
+
+  call run()
+end
+
+
+subroutine run
+
+  USE OMP_LIB
+
+  implicit none
+
+  integer(bit_kind)             :: det1(N_int,2), det2(N_int,2)
+  integer                       :: degree, i_state
+  double precision              :: h12
+
+  integer(kind=8)               :: W_tbeg, W_tend, W_tbeg_it, W_tend_it, W_ir
+  real(kind=8)                  :: W_tot_time
+  integer                       :: nb_taches
+
+  !$OMP PARALLEL
+  nb_taches = OMP_GET_NUM_THREADS()
+  !$OMP END PARALLEL
+
+  call SYSTEM_CLOCK(COUNT=W_tbeg, COUNT_RATE=W_ir)
+
+  i_state = 1
+
+  det1(:,1) = psi_det_alpha_unique(:,1)
+  det2(:,1) = psi_det_alpha_unique(:,1)
+  det1(:,2) = psi_det_beta_unique(:,1)
+  det2(:,2) = psi_det_beta_unique(:,1)
+  call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
+  call get_excitation_degree(det1,det2,degree,N_int)
+  call i_H_j(det1, det2, N_int, h12)
+
+  ! ---------------------------------------------------------------------------------------
+  !                      construct the initial CI matrix
+
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+  print *, ' CISD matrix:', n_det_alpha_unique,'x',n_det_beta_unique
+  print *, ' N det      :', N_det
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+
+  ! ---------------------------------------------------------------------------------------
+
+  ! get < d_i d_j | H | d_k d_l > in det basis
+  call const_ij_H_kl_det()
+
+
+  call SYSTEM_CLOCK(COUNT=W_tend, COUNT_RATE=W_ir)
+  W_tot_time   = real(W_tend - W_tbeg, kind=8) / real(W_ir, kind=8)
+  print *, ' ___________________________________________________________________'
+  print *, ' '
+  !print *, " Execution avec ", nb_taches, "threads"
+  print *, " Execution avec 1 threads"
+  print *, " total elapsed time (min) = ", W_tot_time/60.d0
+  print *, ' ___________________________________________________________________'
+
+end
+
+
+
+
+
+subroutine const_ij_H_kl_det()
+
+  implicit none
+
+  integer(bit_kind)             :: det1(N_int,2)
+  integer(bit_kind)             :: det2(N_int,2)
+  integer                       :: degree, na, nb
+
+  integer                       :: i, j, k, l
+  double precision              :: h12
+
+  double precision              :: t1, t2
+
+  print *, ""
+  print *, " start const_ij_H_kl_det"
+  call wall_time(t1)
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  do l = 1, nb
+    det2(:,2) = psi_det_beta_unique(:,l)
+    do j = 1, nb
+      det1(:,2) = psi_det_beta_unique(:,j)
+
+      call get_excitation_degree_spin(det1(1,2),det2(1,2),degree,N_int)
+      if(degree .gt. 2) cycle
+
+      do k = 1, na
+        det2(:,1) = psi_det_alpha_unique(:,k)
+        do i = 1, na
+          det1(:,1) = psi_det_alpha_unique(:,i)
+
+          call get_excitation_degree(det1,det2,degree,N_int)
+          if(degree .gt. 2) cycle
+
+          call i_H_j(det1, det2, N_int, h12)
+          if(h12 .eq. 0.d0) cycle
+          
+          write(7000, '(4(I4,2X),(F15.8))') i, j, k, l, h12
+        enddo
+      enddo
+    enddo
+  enddo
+
+  call wall_time(t2)
+  print *, " end const_ij_H_kl_det after (min) ", (t2-t1)/60.
+  print *, ""
+
+  return
+end subroutine const_ij_H_kl_det
+

devel/svdwf/print_ij_H_kl_det_v0.irp.f

@@ -0,0 +1,144 @@
+program print_ij_H_kl_det_v0
+
+  implicit none
+
+  BEGIN_DOC
+  ! perturbative approach to build psi_postsvd
+  ! without OMP
+  END_DOC
+
+  read_wf = .True.
+  TOUCH read_wf
+
+  PROVIDE N_int
+
+  call run()
+end
+
+
+subroutine run
+
+  USE OMP_LIB
+
+  implicit none
+
+  integer(bit_kind)             :: det1(N_int,2), det2(N_int,2)
+  integer                       :: degree, i_state
+  double precision              :: h12
+
+  integer(kind=8)               :: W_tbeg, W_tend, W_tbeg_it, W_tend_it, W_ir
+  real(kind=8)                  :: W_tot_time
+  integer                       :: nb_taches
+
+  !$OMP PARALLEL
+  nb_taches = OMP_GET_NUM_THREADS()
+  !$OMP END PARALLEL
+
+  call SYSTEM_CLOCK(COUNT=W_tbeg, COUNT_RATE=W_ir)
+
+  i_state = 1
+
+  det1(:,1) = psi_det_alpha_unique(:,1)
+  det2(:,1) = psi_det_alpha_unique(:,1)
+  det1(:,2) = psi_det_beta_unique(:,1)
+  det2(:,2) = psi_det_beta_unique(:,1)
+  call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
+  call get_excitation_degree(det1,det2,degree,N_int)
+  call i_H_j(det1, det2, N_int, h12)
+
+  ! ---------------------------------------------------------------------------------------
+  !                      construct the initial CI matrix
+
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+  print *, ' CISD matrix:', n_det_alpha_unique,'x',n_det_beta_unique
+  print *, ' N det      :', N_det
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+
+  ! ---------------------------------------------------------------------------------------
+
+  ! get < d_i d_j | H | d_k d_l > in det basis
+  call const_ij_H_kl_det()
+
+
+  call SYSTEM_CLOCK(COUNT=W_tend, COUNT_RATE=W_ir)
+  W_tot_time   = real(W_tend - W_tbeg, kind=8) / real(W_ir, kind=8)
+  print *, ' ___________________________________________________________________'
+  print *, ' '
+  !print *, " Execution avec ", nb_taches, "threads"
+  print *, " Execution avec 1 threads"
+  print *, " total elapsed time (min) = ", W_tot_time/60.d0
+  print *, ' ___________________________________________________________________'
+
+end
+
+
+
+
+
+subroutine const_ij_H_kl_det()
+
+  implicit none
+
+  integer(bit_kind)             :: det1(N_int,2)
+  integer(bit_kind)             :: det2(N_int,2)
+  integer                       :: degree, na, nb
+
+  integer                       :: i, j, k, l
+  double precision              :: h12
+
+  double precision              :: nb_nz, n_tot
+
+  double precision              :: t1, t2
+
+  print *, ""
+  print *, " start const_ij_H_kl_det"
+  call wall_time(t1)
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  nb_nz = 0.d0
+  do l = 1, nb
+    det2(:,2) = psi_det_beta_unique(:,l)
+    do j = 1, nb
+      det1(:,2) = psi_det_beta_unique(:,j)
+
+      call get_excitation_degree_spin(det1(1,2),det2(1,2),degree,N_int)
+      if(degree .gt. 2) cycle
+
+      do k = 1, na
+        det2(:,1) = psi_det_alpha_unique(:,k)
+        do i = 1, na
+          det1(:,1) = psi_det_alpha_unique(:,i)
+
+          call get_excitation_degree(det1,det2,degree,N_int)
+          if(degree .gt. 2) cycle
+
+          call i_H_j(det1, det2, N_int, h12)
+          if(dabs(h12).le.(1d-12)) cycle
+          
+          ! need nbs
+          nb_nz = nb_nz + 1.d0
+          write(7000, '(4(I8,2X),(F20.13))') i, j, k, l, h12
+        enddo
+      enddo
+    enddo
+  enddo
+
+  n_tot = dble(na)**2 * dble(nb)**2
+
+  print *, ' na                    = ', na
+  print *, ' nb                    = ', nb
+
+  print *, ' nb non zero elemenets = ', nb_nz
+  print *, ' n_tot                 = ', n_tot
+
+  print *, ' %  non zero elemenets = ', 100.d0 * dexp( dlog(nb_nz) - dlog(n_tot) )
+
+  call wall_time(t2)
+  print *, " end const_ij_H_kl_det after (min) ", (t2-t1)/60.
+  print *, ""
+
+  return
+end subroutine const_ij_H_kl_det
+

devel/svdwf/print_ij_H_kl_det_v1.irp.f

@@ -0,0 +1,110 @@
+program print_ij_H_kl_det_v1
+
+  implicit none
+
+  BEGIN_DOC
+  ! perturbative approach to build psi_postsvd
+  ! without OMP
+  END_DOC
+
+  read_wf = .True.
+  TOUCH read_wf
+
+  PROVIDE N_int
+
+  call run()
+end
+
+
+subroutine run
+
+  implicit none
+
+  integer(bit_kind)             :: det1(N_int,2), det2(N_int,2)
+  integer                       :: degree
+  double precision              :: h12
+
+  det1(:,1) = psi_det_alpha_unique(:,1)
+  det2(:,1) = psi_det_alpha_unique(:,1)
+  det1(:,2) = psi_det_beta_unique(:,1)
+  det2(:,2) = psi_det_beta_unique(:,1)
+  call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
+  call get_excitation_degree(det1,det2,degree,N_int)
+  call i_H_j(det1, det2, N_int, h12)
+
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+  print *, ' CI   matrix:', n_det_alpha_unique,'x',n_det_beta_unique
+  print *, ' N det      :', N_det
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+
+
+  ! get < d_i d_j | H | d_k d_l > in det basis
+  call const_ij_Hdet_kl_sparse()
+
+end
+
+
+
+
+! _________________________________________________________________________________________________
+!
+subroutine const_ij_Hdet_kl_sparse()
+
+  implicit none
+
+  integer(bit_kind)             :: det1(N_int,2), det2(N_int,2)
+  integer                       :: degree
+
+  integer                       :: na, nb, i, j, k, l, ii
+  double precision              :: h12
+
+  double precision              :: t1, t2
+
+  print *, ""
+  print *, " start const_ij_Hdet_kl_sparse"
+  call wall_time(t1)
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  ii = 0
+ !$OMP PARALLEL DEFAULT(NONE) PRIVATE(i,j,k,l,h12,det1,det2,degree)        &
+ !$OMP          SHARED(na,nb,psi_det_alpha_unique,psi_det_beta_unique,N_int)
+ !$OMP DO
+  do l = 1, nb
+    det2(:,2) = psi_det_beta_unique(:,l)
+    do j = 1, nb
+      det1(:,2) = psi_det_beta_unique(:,j)
+
+      call get_excitation_degree_spin(det1(1,2),det2(1,2),degree,N_int)
+      if(degree .gt. 2) cycle
+
+      do k = 1, na
+        det2(:,1) = psi_det_alpha_unique(:,k)
+        do i = 1, na
+          det1(:,1) = psi_det_alpha_unique(:,i)
+
+          call get_excitation_degree(det1,det2,degree,N_int)
+          if(degree .gt. 2) cycle
+
+          call i_H_j(det1, det2, N_int, h12)
+          if(dabs(h12) .le. (1d-9)) cycle
+
+          write(7001, '(4(I8,2X),(F15.8))') i, j, k, l, h12
+
+        enddo
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+ !$OMP END PARALLEL
+
+  call wall_time(t2)
+  print *, " end const_ij_Hdet_kl_sparse after (min) ", (t2-t1)/60.
+  print *, ""
+
+  return
+end subroutine const_ij_Hdet_kl_sparse
+! _________________________________________________________________________________________________
+! _________________________________________________________________________________________________
+

devel/svdwf/print_ij_H_kl_v0.irp.f

@@ -0,0 +1,225 @@
+program print_ij_H_kl_v0
+
+  implicit none
+
+  BEGIN_DOC
+  ! perturbative approach to build psi_postsvd
+  ! without OMP
+  END_DOC
+
+  read_wf = .True.
+  TOUCH read_wf
+
+  PROVIDE N_int
+
+  call run()
+end
+
+
+subroutine run
+
+  USE OMP_LIB
+
+  implicit none
+
+  integer(bit_kind)             :: det1(N_int,2), det2(N_int,2)
+  integer                       :: degree, i_state
+
+  integer                       :: i, j, k, l, m, n
+  double precision              :: x, y, h12
+
+  double precision, allocatable :: Uref(:,:), Dref(:), Vtref(:,:), Aref(:,:), Vref(:,:)
+
+  integer                       :: rank_max
+  double precision              :: E0, overlop, Ept2
+  double precision, allocatable :: H0(:,:)
+  double precision, allocatable :: eigvec0(:,:), eigval0(:), coeff_psi(:), coeff_tmp(:)
+
+  integer                       :: ii, ia, ib
+  double precision, allocatable :: Hdiag(:), Hkl_save(:,:), Hkl_1d(:), Hkl_tmp(:,:), Hdiag_tmp(:)
+
+  integer                       :: na_new, nb_new, ind_new, ind_gs
+  double precision              :: ctmp, coeff_new
+  double precision, allocatable :: epsil(:), epsil_energ(:), check_ov(:)
+
+  double precision, allocatable :: Uezfio(:,:,:), Dezfio(:,:), Vezfio(:,:,:)
+
+  integer                       :: ibeg_alpha, ibeg_beta, iend_alpha, iend_beta
+  integer                       :: n_toselect, na_max, nb_max
+  integer,          allocatable :: numalpha_toselect(:), numbeta_toselect(:)
+
+  integer                       :: cantor_pairing_ij, cantor_pairing_new
+  integer, allocatable          :: cantor_pairing(:), cantor_pairing_tmp(:)
+
+  double precision              :: t_beg, t_end
+  integer(kind=8)               :: W_tbeg, W_tend, W_tbeg_it, W_tend_it, W_ir
+  real(kind=8)                  :: W_tot_time, W_tot_time_it
+  integer                       :: nb_taches
+
+  !$OMP PARALLEL
+  nb_taches = OMP_GET_NUM_THREADS()
+  !$OMP END PARALLEL
+
+  call SYSTEM_CLOCK(COUNT=W_tbeg, COUNT_RATE=W_ir)
+
+  i_state = 1
+
+  det1(:,1) = psi_det_alpha_unique(:,1)
+  det2(:,1) = psi_det_alpha_unique(:,1)
+  det1(:,2) = psi_det_beta_unique(:,1)
+  det2(:,2) = psi_det_beta_unique(:,1)
+  call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
+  call get_excitation_degree(det1,det2,degree,N_int)
+  call i_H_j(det1, det2, N_int, h12)
+
+  ! ---------------------------------------------------------------------------------------
+  !                      construct the initial CISD matrix
+
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+  print *, ' CISD matrix:', n_det_alpha_unique,'x',n_det_beta_unique
+  print *, ' N det      :', N_det
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+
+  allocate( Aref(n_det_alpha_unique,n_det_beta_unique) )
+  Aref(:,:) = 0.d0
+  do k = 1, N_det
+    i         = psi_bilinear_matrix_rows(k)
+    j         = psi_bilinear_matrix_columns(k)
+    Aref(i,j) = psi_bilinear_matrix_values(k,i_state)
+  enddo
+
+  ! ---------------------------------------------------------------------------------------
+
+
+
+  ! ---------------------------------------------------------------------------------------
+  !                                  perform a Full SVD
+
+  allocate( Uref(n_det_alpha_unique,n_det_alpha_unique)     )
+  allocate( Dref(min(n_det_alpha_unique,n_det_beta_unique)) )
+  allocate( Vtref(n_det_beta_unique,n_det_beta_unique)      )
+
+  call cpu_time(t_beg)
+  call svd_s(Aref, size(Aref,1), Uref, size(Uref,1), Dref, Vtref &
+              , size(Vtref,1), n_det_alpha_unique, n_det_beta_unique)
+  call cpu_time(t_end)
+  print *, " SVD is performed after (min)", (t_end-t_beg)/60.
+
+  deallocate( Aref , Dref )
+
+  allocate( Vref(n_det_beta_unique,n_det_beta_unique) )
+  do l = 1, n_det_beta_unique
+    do i = 1, n_det_beta_unique
+      Vref(i,l) = Vtref(l,i)
+    enddo
+  enddo
+  deallocate( Vtref )
+
+
+
+
+  ! get < u_i v_j | H | u_k v_l > for all vectors
+  call const_ij_H_kl(Uref, Vref)
+
+  deallocate( Uref, Vref )
+
+
+  call SYSTEM_CLOCK(COUNT=W_tend, COUNT_RATE=W_ir)
+  W_tot_time   = real(W_tend - W_tbeg, kind=8) / real(W_ir, kind=8)
+  print *, ' ___________________________________________________________________'
+  print *, ' '
+  !print *, " Execution avec ", nb_taches, "threads"
+  print *, " Execution avec 1 threads"
+  print *, " total elapsed time (min) = ", W_tot_time/60.d0
+  print *, ' ___________________________________________________________________'
+
+
+end
+
+
+
+
+
+
+
+
+
+subroutine const_ij_H_kl(Uref, Vref)
+
+  implicit none
+
+  double precision, intent(in)  :: Uref(n_det_alpha_unique,n_det_alpha_unique)
+  double precision, intent(in)  :: Vref(n_det_beta_unique ,n_det_beta_unique)
+
+  integer(bit_kind)             :: det1(N_int,2)
+  integer(bit_kind)             :: det2(N_int,2)
+  integer                       :: degree, na, nb
+
+  integer                       :: i, j, k, l, ii, jj, kk, ll
+  double precision              :: h12, h_abgd, sum_i, sum_j, sum_k, sum_l
+
+  double precision              :: t1, t2
+
+  print *, ""
+  print *, " start const_ij_H_kl"
+  call wall_time(t1)
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  do ii = 1, na
+    do jj = 1, nb
+      do kk = 1, na
+        do ll = 1, nb
+
+          sum_l = 0.d0
+          do l = 1, nb
+            det2(:,2) = psi_det_beta_unique(:,l)
+
+            sum_j = 0.d0
+            do j = 1, nb
+              det1(:,2) = psi_det_beta_unique(:,j)
+
+              call get_excitation_degree_spin(det1(1,2),det2(1,2),degree,N_int)
+              if(degree .gt. 2) cycle
+
+              sum_k = 0.d0
+              do k = 1, na
+                det2(:,1) = psi_det_alpha_unique(:,k)
+
+                sum_i = 0.d0
+                do i = 1, na
+                  det1(:,1) = psi_det_alpha_unique(:,i)
+
+                  call get_excitation_degree(det1,det2,degree,N_int)
+                  if(degree .gt. 2) cycle
+
+                  call i_H_j(det1, det2, N_int, h12)
+                  if(h12 .eq. 0.d0) cycle
+
+                  sum_i = sum_i + h12 * Uref(i,ii)
+                enddo
+
+                sum_k = sum_k + sum_i * Uref(k,kk)
+              enddo
+
+              sum_j = sum_j + sum_k * Vref(j,jj)
+            enddo
+
+            sum_l = sum_l + sum_j * Vref(l,ll)
+          enddo
+          
+          h_abgd = sum_l
+          write(7070, '(4(I4,2X),(F15.8))') ii, jj, kk, ll, h_abgd
+        enddo
+      enddo
+    enddo
+  enddo
+
+  call wall_time(t2)
+  print *, " end const_ij_H_kl after (min) ", (t2-t1)/60.
+  print *, ""
+
+  return
+end subroutine const_ij_H_kl
+

devel/svdwf/print_ij_H_kl_v1.irp.f

@@ -0,0 +1,280 @@
+program print_ij_H_kl_v1
+
+  implicit none
+
+  BEGIN_DOC
+  ! perturbative approach to build psi_postsvd
+  ! without OMP
+  END_DOC
+
+  read_wf = .True.
+  TOUCH read_wf
+
+  PROVIDE N_int
+
+  call run()
+end
+
+
+subroutine run
+
+  USE OMP_LIB
+
+  implicit none
+
+  integer(bit_kind)             :: det1(N_int,2), det2(N_int,2)
+  integer                       :: degree, i_state
+
+  integer                       :: i, j, k, l, m, n
+  double precision              :: x, y, h12
+
+  double precision, allocatable :: Uref(:,:), Dref(:), Vtref(:,:), Aref(:,:), Vref(:,:)
+
+  integer                       :: rank_max
+  double precision              :: E0, overlop, Ept2
+  double precision, allocatable :: H0(:,:)
+  double precision, allocatable :: eigvec0(:,:), eigval0(:), coeff_psi(:), coeff_tmp(:)
+
+  integer                       :: ii, ia, ib
+  double precision, allocatable :: Hdiag(:), Hkl_save(:,:), Hkl_1d(:), Hkl_tmp(:,:), Hdiag_tmp(:)
+
+  integer                       :: na_new, nb_new, ind_new, ind_gs
+  double precision              :: ctmp, coeff_new
+  double precision, allocatable :: epsil(:), epsil_energ(:), check_ov(:)
+
+  double precision, allocatable :: Uezfio(:,:,:), Dezfio(:,:), Vezfio(:,:,:)
+
+  integer                       :: ibeg_alpha, ibeg_beta, iend_alpha, iend_beta
+  integer                       :: n_toselect, na_max, nb_max
+  integer,          allocatable :: numalpha_toselect(:), numbeta_toselect(:)
+
+  integer                       :: cantor_pairing_ij, cantor_pairing_new
+  integer, allocatable          :: cantor_pairing(:), cantor_pairing_tmp(:)
+
+  double precision              :: t_beg, t_end
+  integer(kind=8)               :: W_tbeg, W_tend, W_tbeg_it, W_tend_it, W_ir
+  real(kind=8)                  :: W_tot_time, W_tot_time_it
+  integer                       :: nb_taches
+
+  !$OMP PARALLEL
+  nb_taches = OMP_GET_NUM_THREADS()
+  !$OMP END PARALLEL
+
+  call SYSTEM_CLOCK(COUNT=W_tbeg, COUNT_RATE=W_ir)
+
+  i_state = 1
+
+  det1(:,1) = psi_det_alpha_unique(:,1)
+  det2(:,1) = psi_det_alpha_unique(:,1)
+  det1(:,2) = psi_det_beta_unique(:,1)
+  det2(:,2) = psi_det_beta_unique(:,1)
+  call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
+  call get_excitation_degree(det1,det2,degree,N_int)
+  call i_H_j(det1, det2, N_int, h12)
+
+  ! ---------------------------------------------------------------------------------------
+  !                      construct the initial CISD matrix
+
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+  print *, ' CISD matrix:', n_det_alpha_unique,'x',n_det_beta_unique
+  print *, ' N det      :', N_det
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+
+  allocate( Aref(n_det_alpha_unique,n_det_beta_unique) )
+  Aref(:,:) = 0.d0
+  do k = 1, N_det
+    i         = psi_bilinear_matrix_rows(k)
+    j         = psi_bilinear_matrix_columns(k)
+    Aref(i,j) = psi_bilinear_matrix_values(k,i_state)
+  enddo
+
+  ! ---------------------------------------------------------------------------------------
+
+
+
+  ! ---------------------------------------------------------------------------------------
+  !                                  perform a Full SVD
+
+  allocate( Uref(n_det_alpha_unique,n_det_alpha_unique)     )
+  allocate( Dref(min(n_det_alpha_unique,n_det_beta_unique)) )
+  allocate( Vtref(n_det_beta_unique,n_det_beta_unique)      )
+
+  call cpu_time(t_beg)
+  call svd_s(Aref, size(Aref,1), Uref, size(Uref,1), Dref, Vtref &
+              , size(Vtref,1), n_det_alpha_unique, n_det_beta_unique)
+  call cpu_time(t_end)
+  print *, " SVD is performed after (min)", (t_end-t_beg)/60.
+
+  deallocate( Aref , Dref )
+
+  allocate( Vref(n_det_beta_unique,n_det_beta_unique) )
+  do l = 1, n_det_beta_unique
+    do i = 1, n_det_beta_unique
+      Vref(i,l) = Vtref(l,i)
+    enddo
+  enddo
+  deallocate( Vtref )
+
+
+
+
+  ! get < u_i v_j | H | u_k v_l > for all vectors
+  call const_ij_H_kl(Uref, Vref)
+
+  deallocate( Uref, Vref )
+
+
+  call SYSTEM_CLOCK(COUNT=W_tend, COUNT_RATE=W_ir)
+  W_tot_time   = real(W_tend - W_tbeg, kind=8) / real(W_ir, kind=8)
+  print *, ' ___________________________________________________________________'
+  print *, ' '
+  !print *, " Execution avec ", nb_taches, "threads"
+  print *, " Execution avec 1 threads"
+  print *, " total elapsed time (min) = ", W_tot_time/60.d0
+  print *, ' ___________________________________________________________________'
+
+
+end
+
+
+
+
+
+
+
+
+
+subroutine const_ij_H_kl(Uref, Vref)
+
+  implicit none
+
+  double precision, intent(in)  :: Uref(n_det_alpha_unique,n_det_alpha_unique)
+  double precision, intent(in)  :: Vref(n_det_beta_unique ,n_det_beta_unique)
+
+  integer(bit_kind)             :: det1(N_int,2)
+  integer(bit_kind)             :: det2(N_int,2)
+  integer                       :: degree, na, nb
+
+  integer                       :: i, j, k, l, ii, jj, kk, ll
+  double precision              :: h12, h_abgd, sum_i, sum_j, sum_k, sum_l
+
+  double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:,:,:)
+
+  double precision              :: t1, t2
+
+  print *, ""
+  print *, " start const_ij_H_kl"
+  call wall_time(t1)
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  allocate( tmp1(na,nb,na,nb) )
+  tmp1(:,:,:,:) = 0.d0
+  do ii = 1, na
+
+    do l = 1, nb
+      det2(:,2) = psi_det_beta_unique(:,l)
+      do j = 1, nb
+        det1(:,2) = psi_det_beta_unique(:,j)
+
+        call get_excitation_degree_spin(det1(1,2),det2(1,2),degree,N_int)
+        if(degree .gt. 2) cycle
+
+        do k = 1, na
+          det2(:,1) = psi_det_alpha_unique(:,k)
+
+          sum_i = 0.d0
+          do i = 1, na
+            det1(:,1) = psi_det_alpha_unique(:,i)
+
+            call get_excitation_degree(det1,det2,degree,N_int)
+            if(degree .gt. 2) cycle
+
+            call i_H_j(det1, det2, N_int, h12)
+            if(h12 .eq. 0.d0) cycle
+
+            sum_i = sum_i + h12 * Uref(i,ii)
+            !sum_i = sum_i + h12 * Uref(ii,i)
+          enddo
+
+          tmp1(ii,j,k,l) = sum_i
+        enddo
+      enddo
+    enddo
+  enddo
+
+  allocate( tmp2(na,nb,na,nb) )
+  tmp2(:,:,:,:) = 0.d0
+  do ii = 1, na
+    do jj = 1, nb
+      do k = 1, na
+        do l = 1, nb
+          sum_j = 0.d0
+          do j = 1, nb
+            sum_j = sum_j + tmp1(ii,j,k,l) * Vref(j,jj)
+            !sum_j = sum_j + tmp1(ii,j,k,l) * Vref(jj,j)
+          enddo
+          tmp2(ii,jj,k,l) = sum_j
+        enddo
+      enddo
+    enddo
+  enddo
+  deallocate(tmp1)
+
+  allocate( tmp1(na,nb,na,nb) )
+  tmp1(:,:,:,:) = 0.d0
+  do ii = 1, na
+    do jj = 1, nb
+      do kk = 1, na
+        do l = 1, nb
+          sum_k = 0.d0
+          do k = 1, na
+            sum_k = sum_k + tmp2(ii,jj,k,l) * Uref(k,kk)
+            !sum_k = sum_k + tmp2(ii,jj,k,l) * Uref(kk,k)
+          enddo
+          tmp1(ii,jj,kk,l) = sum_k
+        enddo
+      enddo
+    enddo
+  enddo
+  deallocate(tmp2)
+
+  allocate( tmp2(na,nb,na,nb) )
+  tmp2(:,:,:,:) = 0.d0
+  do ii = 1, na
+    do jj = 1, nb
+      do kk = 1, na
+        do ll = 1, nb
+          sum_l = 0.d0
+          do l = 1, nb
+            sum_l = sum_l + tmp1(ii,jj,kk,l) * Vref(l,ll)
+            !sum_l = sum_l + tmp1(ii,jj,kk,l) * Vref(ll,l)
+          enddo
+          tmp2(ii,jj,kk,ll) = sum_l
+        enddo
+      enddo
+    enddo
+  enddo
+  deallocate(tmp1)
+
+  do ii = 1, na
+    do jj = 1, nb
+      do kk = 1, na
+        do ll = 1, nb
+          h_abgd = tmp2(ii,jj,kk,ll)
+          write(7071, '(4(I4,2X),(F15.8))') ii, jj, kk, ll, h_abgd
+        enddo
+      enddo
+    enddo
+  enddo
+
+  deallocate(tmp2)
+
+  call wall_time(t2)
+  print *, " end const_ij_H_kl after (min) ", (t2-t1)/60.
+  print *, ""
+
+  return
+end subroutine const_ij_H_kl
+

devel/svdwf/psiSVD_naiv1by1_v1.irp.f

@@ -72,7 +72,7 @@ subroutine run
   !                      construct the initial CISD matrix
 
   print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
-  print *, ' CISD matrix:', n_det_alpha_unique,'x',n_det_beta_unique
+  print *, ' CI   matrix:', n_det_alpha_unique,'x',n_det_beta_unique
   print *, ' N det      :', N_det
   print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
 
@@ -317,23 +317,23 @@ subroutine run
       ind_gs       = MAXLOC( check_ov, DIM=1 )
       overlop      = check_ov(ind_gs)
       E0           = eigval0(ind_gs)+nuclear_repulsion
-      coeff_psi(:) = eigvec0(:,ind_gs)
-
-      deallocate( check_ov, eigval0, eigvec0 )
- 
-      ! ---------------------------------------------------------------------------------------
-
 
       print*, ' space dimen = ', n_selected
       print*, ' E bef diag  = ', Em
       print*, ' E aft diag  = ', E0
       print*, ' overlop     = ', overlop
       print*, ' index       = ', ind_gs
+      do i = 1, n_selected
+        print *, eigvec0(i,ind_gs)
+      enddo 
+      !coeff_psi(:) = eigvec0(:,ind_gs)
+
+      deallocate( check_ov, eigval0, eigvec0 )
+ 
+      ! ---------------------------------------------------------------------------------------
 
       write(211, '( 3(I5,3X), 4(F15.8,3X) )') n_selected, na_new, nb_new, Em, E0, overlop
 
-
-
       ! ---------------------------------------------------------------------------------------
       !                      remove selected pair | na_new   nb_new >
 
@@ -355,30 +355,6 @@ subroutine run
   !________________________________________________________________________________________________________
 
 
-
-  ! ***************************************************************************************************
-  ! save to ezfion
-  !allocate( Uezfio(n_det_alpha_unique,rank0,1), Dezfio(rank0,1), Vezfio(n_det_beta_unique,rank0,1) )
-  !do l = 1, rank0
-  !  Dezfio(l,1)   = coeff_psi(l)
-  !  Uezfio(:,l,1) = U0(:,l)
-  !  Vezfio(:,l,1) = V0(:,l)
-  !enddo
-  !call ezfio_set_spindeterminants_n_det(N_det)
-  !call ezfio_set_spindeterminants_n_states(N_states)
-  !call ezfio_set_spindeterminants_n_det_alpha(n_det_alpha_unique)
-  !call ezfio_set_spindeterminants_n_det_beta(n_det_beta_unique)
-  !call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows)
-  !call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns)
-  !call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_bilinear_matrix_values)
-
-  !call ezfio_set_spindeterminants_n_svd_coefs(rank0)
-  !call ezfio_set_spindeterminants_psi_svd_alpha(Uezfio)
-  !call ezfio_set_spindeterminants_psi_svd_beta(Vezfio )
-  !call ezfio_set_spindeterminants_psi_svd_coefs(Dezfio)
-  !deallocate( Uezfio, Dezfio, Vezfio )
-  ! ***************************************************************************************************
-
   call SYSTEM_CLOCK(COUNT=W_tend, COUNT_RATE=W_ir)
   W_tot_time   = real(W_tend - W_tbeg, kind=8) / real(W_ir, kind=8)
   print *, ' ___________________________________________________________________'
@@ -392,7 +368,7 @@ subroutine run
   deallocate( Dref )
   deallocate( Uref, Vref )
 
-deallocate( coeff_psi )
+  !deallocate( coeff_psi )
   deallocate( numalpha_selected, numbeta_selected )
   deallocate( H0, Hdiag )
 

devel/svdwf/psiSVD_naivBbyB_v2.irp.f

@@ -0,0 +1,334 @@
+program psiSVD_naivBbyB_v2
+
+  BEGIN_DOC
+  ! diagonal H in the FSVD space
+  END_DOC
+
+  implicit none
+
+  read_wf = .True.
+  TOUCH read_wf
+
+  PROVIDE N_int
+
+  call run()
+end
+
+
+subroutine run
+
+  implicit none
+
+  integer(bit_kind)             :: det1(N_int,2), det2(N_int,2)
+  integer                       :: degree, i_state
+  double precision              :: h12, tol_h
+
+  integer                       :: na, nb
+  integer                       :: n_FSVD, n_TSVD
+  integer                       :: i, j, k, l
+
+  double precision, allocatable :: Uref(:,:), Dref(:), Vtref(:,:), Aref(:,:), Vref(:,:)
+
+  double precision              :: t_beg, t_end
+
+  call wall_time(t_beg)
+
+  i_state = 1
+  det1(:,1) = psi_det_alpha_unique(:,1)
+  det2(:,1) = psi_det_alpha_unique(:,1)
+  det1(:,2) = psi_det_beta_unique(:,1)
+  det2(:,2) = psi_det_beta_unique(:,1)
+  call get_excitation_degree_spin(det1(1,1),det2(1,1),degree,N_int)
+  call get_excitation_degree(det1,det2,degree,N_int)
+  call i_H_j(det1, det2, N_int, h12)
+
+  na     = n_det_alpha_unique
+  nb     = n_det_beta_unique
+  n_FSVD = min(na,nb)
+
+  ! ---------------------------------------------------------------------------------------
+  !                      construct the initial CI  matrix
+  !
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+  print *, ' CI matrix:', na, 'x', nb
+  print *, ' N det    :', N_det
+  print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
+
+  allocate( Aref(na,nb) )
+  Aref(:,:) = 0.d0
+  do k = 1, N_det
+    i         = psi_bilinear_matrix_rows(k)
+    j         = psi_bilinear_matrix_columns(k)
+    Aref(i,j) = psi_bilinear_matrix_values(k,i_state)
+  enddo
+  !
+  ! ---------------------------------------------------------------------------------------
+
+  ! ---------------------------------------------------------------------------------------
+  !                                  perform a Full SVD
+  !
+  allocate( Uref(na,na), Dref(n_FSVD), Vtref(nb,nb) )
+  call svd_s(Aref, size(Aref,1), Uref, size(Uref,1), Dref, Vtref, size(Vtref,1), na, nb)
+  deallocate( Aref )
+
+  allocate( Vref(n_det_beta_unique,n_det_beta_unique) )
+  do l = 1, nb
+    do i = 1, nb
+      Vref(i,l) = Vtref(l,i)
+    enddo
+  enddo
+  deallocate( Vtref )
+  !
+  ! ---------------------------------------------------------------------------------------
+
+
+  tol_h = 1d-12
+  do i = 2, n_FSVD, 10
+    call diag_hsvd(i, n_FSVD, tol_h, Uref, Vref, Dref)
+  enddo
+  call diag_hsvd(n_FSVD, n_FSVD, tol_h, Uref, Vref, Dref)
+
+  deallocate( Dref, Uref, Vref )
+
+  call wall_time(t_end)
+  print *, ' '
+  print *, " total elapsed time (min) = ", (t_end-t_beg)/60.d0
+
+end
+
+
+
+! ____________________________________________________________________________________________________________
+! 
+!                H_svd(a,b,c,d) = sum_{i,j,k,l} H_det(i,j,k,l) U(i,a) V(j,b) U(k,c) V(l,d)
+!
+subroutine diag_hsvd(n_TSVD, n_FSVD, tol_h, Uref, Vref, Dref)
+
+  implicit none
+  
+  integer,          intent(in)  :: n_TSVD, n_FSVD
+  double precision, intent(in)  :: tol_h
+  double precision, intent(in)  :: Uref(n_det_alpha_unique,n_det_alpha_unique)
+  double precision, intent(in)  :: Vref(n_det_beta_unique ,n_det_beta_unique)
+  double precision, intent(in)  :: Dref(n_FSVD)
+
+  integer(bit_kind)             :: det1(N_int,2), det2(N_int,2)
+  integer                       :: degree
+  double precision              :: h12, x
+
+  integer                       :: na, nb, n_selec
+  integer                       :: i, j, k, l
+  integer                       :: a, b, c, d
+
+  double precision, allocatable :: H_SVD(:,:,:,:)
+  double precision, allocatable :: tmp1(:,:,:,:), tmp2(:,:,:,:)
+
+  integer                       :: ii, ind_gs
+  double precision              :: E0, overlop
+  double precision, allocatable :: eigvec(:,:), eigval(:), check_ov(:)
+
+  double precision              :: t1, t2, t3
+
+  na = n_det_alpha_unique
+  nb = n_det_beta_unique
+
+  n_selec = n_TSVD * n_TSVD
+
+  ! ---------------------------------------------------------------------------------------
+  !
+  call wall_time(t1)
+  print *, ''
+  print *, ' start const psiHpsi in SVD space ...'
+
+  allocate( tmp1(nb,nb,n_TSVD,n_TSVD) )
+  tmp1(:,:,:,:) = 0.d0
+
+ !$OMP PARALLEL DEFAULT(NONE)                                               &
+ !$OMP          PRIVATE(a, c, i, j, k, l, h12, x, det1, det2, degree, tmp2) &
+ !$OMP          SHARED(na, nb, psi_det_alpha_unique, psi_det_beta_unique,   &
+ !$OMP                 N_int, n_TSVD, tol_h, Uref, tmp1)
+  allocate( tmp2(nb,nb,n_TSVD,n_TSVD) )
+  tmp2(:,:,:,:) = 0.d0
+ !$OMP DO COLLAPSE(2) SCHEDULE(DYNAMIC,8)
+  do l = 1, nb
+    do j = 1, nb
+      det2(:,2) = psi_det_beta_unique(:,l)
+      det1(:,2) = psi_det_beta_unique(:,j)
+      call get_excitation_degree_spin(det1(1,2),det2(1,2),degree,N_int)
+      if(degree .gt. 2) cycle
+
+      do k = 1, na
+        det2(:,1) = psi_det_alpha_unique(:,k)
+        do i = 1, na
+          det1(:,1) = psi_det_alpha_unique(:,i)
+          call get_excitation_degree(det1,det2,degree,N_int)
+          if(degree .gt. 2) cycle
+          call i_H_j(det1, det2, N_int, h12)
+          if(dabs(h12) .lt. tol_h) cycle
+
+          ! tmp2(j,l,a,c) = sum_{i,k} H(i,j,k,l) U(i,a) U(k,c)
+          do c = 1, n_TSVD
+            x = Uref(k,c) * h12
+            if(dabs(x) .lt. tol_h) cycle
+            do a = 1, n_TSVD
+              tmp2(j,l,a,c) += Uref(i,a) * x
+            enddo
+          enddo
+
+        enddo
+      enddo
+    enddo
+  enddo
+ !$OMP END DO
+
+  ! tmp1 = tmp2
+ !$OMP CRITICAL
+  do a = 1, n_TSVD
+    do c = 1, n_TSVD
+      do l = 1, nb
+        do j = 1, nb
+          tmp1(j,l,a,c) += tmp2(j,l,a,c)
+        enddo
+      enddo
+    enddo
+  enddo
+ !$OMP END CRITICAL
+  deallocate( tmp2 )
+ !$OMP END PARALLEL 
+
+  ! tmp2_{l,a,c,b} = sum_{j} tmp1_{j,l,a,c} V_{j,b}
+  allocate( tmp2(nb,n_TSVD,n_TSVD,n_TSVD) )
+  call DGEMM('T', 'N', nb*n_TSVD*n_TSVD, n_TSVD, nb, 1.d0         &
+             , tmp1, size(tmp1,1)                                 &
+             , Vref, size(Vref,1)                                 &
+             , 0.d0, tmp2, size(tmp2,1)*size(tmp2,2)*size(tmp2,3) )
+  deallocate(tmp1)  
+
+  ! tmp1_{d,a,c,b} = sum_{l} tmp2_{l,a,c,b} V_{l,d}
+  allocate( tmp1(n_TSVD,n_TSVD,n_TSVD,n_TSVD) )
+  call DGEMM('T', 'N', n_TSVD*n_TSVD*n_TSVD, n_TSVD, nb, 1.d0     &
+             , tmp2, size(tmp2,1)                                 &
+             , Vref, size(Vref,1)                                 &
+             , 0.d0, tmp1, size(tmp1,1)*size(tmp1,2)*size(tmp1,3) )
+  deallocate( tmp2 )
+
+  allocate( H_SVD(n_TSVD,n_TSVD,n_TSVD,n_TSVD) )
+  H_SVD(:,:,:,:) = 0.d0
+  do d = 1, n_TSVD
+    do c = 1, n_TSVD
+      do b = 1, n_TSVD
+        do a = 1, n_TSVD
+          H_SVD(a,b,c,d) = tmp1(d,a,c,b)
+        enddo
+      enddo
+    enddo
+  enddo
+  deallocate( tmp1 )
+
+  call wall_time(t2)
+  print *, ' end const psiHpsi in SVD space after (min)', (t2-t1)/60.d0
+  print *, ''
+  !
+  ! ---------------------------------------------------------------------------------------
+
+
+
+  ! ---------------------------------------------------------------------------------------
+  !
+  print *, ''
+  print *, ' diagonalize psiHpsi in SVD space ...'
+
+  allocate( eigvec(n_selec,n_selec), eigval(n_selec) )
+  call lapack_diag(eigval, eigvec, H_SVD, n_selec, n_selec)
+  deallocate(H_SVD)
+
+  ! get the postsvd ground state
+  allocate( check_ov(n_selec) )
+  do l = 1, n_selec
+    overlop = 0.d0   
+    do i = 1, n_TSVD
+      ii = i + (i-1) * n_TSVD
+      overlop = overlop + eigvec(ii,l) * Dref(i)
+    enddo
+    check_ov(l) = dabs(overlop)
+  enddo
+  ind_gs  = MAXLOC( check_ov, DIM=1 )
+  overlop = check_ov(ind_gs)
+  E0      = eigval(ind_gs) + nuclear_repulsion
+
+  print *, ' - - - - - - - - - - - - '
+  print *, ' n_TSVD      = ', n_TSVD
+  print *, ' space dimen = ', n_selec
+
+  print *, ' gs num      = ', ind_gs
+  print *, ' overlop     = ', overlop
+
+  print *, ' diag energy = ', E0
+  print *, ' eigen vector: '
+  do i = 1, n_selec
+    print *, eigvec(i,ind_gs)
+  enddo
+  print *, ' - - - - - - - - - - - - '
+
+  write(222, *) n_TSVD, n_selec, E0, overlop
+
+  deallocate( check_ov, eigval, eigvec )
+
+  call wall_time(t3)
+  print *, ' end diag in SVD space after (min)', (t3-t2)/60.d0
+  print *, ''
+  !
+  ! ---------------------------------------------------------------------------------------
+
+  return 
+end subroutine diag_hsvd
+! ____________________________________________________________________________________________________________
+! ____________________________________________________________________________________________________________
+
+
+
+
+
+
+!  ! ---------------------------------------------------------------------------------------
+!  !                                       H0 in det basis
+!
+!  call wall_time(ti)
+!  print *, ''
+!  print *, ' start const psiHpsi in det space ...'
+!
+!  tol_h = 1d-15
+!  allocate( H0_det(na,nb,na,nb) )
+!  H0_det(:,:,:,:) = 0.d0
+!
+! !$OMP PARALLEL DEFAULT(NONE)                                            &
+! !$OMP          PRIVATE(i, j, k, l, h12, det1, det2, degree)             &
+! !$OMP          SHARED(na, nb, psi_det_alpha_unique,psi_det_beta_unique, &
+! !$OMP                 N_int, H0, tol_h)
+! !$OMP DO COLLAPSE(2) SCHEDULE(DYNAMIC,8)
+!  do l = 1, nb
+!    do j = 1, nb
+!      det2(:,2) = psi_det_beta_unique(:,l)
+!      det1(:,2) = psi_det_beta_unique(:,j)
+!      call get_excitation_degree_spin(det1(1,2),det2(1,2),degree,N_int)
+!      if(degree .gt. 2) cycle
+!      do k = 1, na
+!        det2(:,1) = psi_det_alpha_unique(:,k)
+!        do i = 1, na
+!          det1(:,1) = psi_det_alpha_unique(:,i)
+!          call get_excitation_degree(det1,det2,degree,N_int)
+!          if(degree .gt. 2) cycle
+!          call i_H_j(det1, det2, N_int, h12)
+!          if(dabs(h12) .lt. tol_h) cycle
+!          H0(i,j,k,l) = h12
+!        enddo
+!      enddo
+!    enddo
+!  enddo
+! !$OMP END DO
+! !$OMP END PARALLEL
+!  
+!  call wall_time(tf)
+!  print *, ' end const psiHpsi in det space after (min)', (ti-tf)/60.d0
+!  print *, ''
+!  ! ---------------------------------------------------------------------------------------

devel/svdwf/psiSVD_pt2_v1.irp.f

@@ -77,7 +77,7 @@ subroutine run
   !                      construct the initial CISD matrix
 
   print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
-  print *, ' CISD matrix:', n_det_alpha_unique,'x',n_det_beta_unique
+  print *, ' CI   matrix:', n_det_alpha_unique,'x',n_det_beta_unique
   print *, ' N det      :', N_det
   print *, ' ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~ ~'
 
@@ -440,30 +440,6 @@ subroutine run
   !________________________________________________________________________________________________________
 
 
-
-  ! ***************************************************************************************************
-  ! save to ezfion
-  !allocate( Uezfio(n_det_alpha_unique,rank0,1), Dezfio(rank0,1), Vezfio(n_det_beta_unique,rank0,1) )
-  !do l = 1, rank0
-  !  Dezfio(l,1)   = coeff_psi(l)
-  !  Uezfio(:,l,1) = U0(:,l)
-  !  Vezfio(:,l,1) = V0(:,l)
-  !enddo
-  !call ezfio_set_spindeterminants_n_det(N_det)
-  !call ezfio_set_spindeterminants_n_states(N_states)
-  !call ezfio_set_spindeterminants_n_det_alpha(n_det_alpha_unique)
-  !call ezfio_set_spindeterminants_n_det_beta(n_det_beta_unique)
-  !call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows)
-  !call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns)
-  !call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_bilinear_matrix_values)
-
-  !call ezfio_set_spindeterminants_n_svd_coefs(rank0)
-  !call ezfio_set_spindeterminants_psi_svd_alpha(Uezfio)
-  !call ezfio_set_spindeterminants_psi_svd_beta(Vezfio )
-  !call ezfio_set_spindeterminants_psi_svd_coefs(Dezfio)
-  !deallocate( Uezfio, Dezfio, Vezfio )
-  ! ***************************************************************************************************
-
   call SYSTEM_CLOCK(COUNT=W_tend, COUNT_RATE=W_ir)
   W_tot_time   = real(W_tend - W_tbeg, kind=8) / real(W_ir, kind=8)
   print *, ' ___________________________________________________________________'
@@ -473,7 +449,6 @@ subroutine run
   print *, ' ___________________________________________________________________'
 
 
-
   deallocate( Dref )
   deallocate( Uref, Vref )
   

devel/svdwf/qmcchemRun.slurm

@@ -0,0 +1,31 @@
+#!/bin/bash
+#
+#SBATCH --job-name=QMC_n20_2h2
+#SBATCH --output=%x_%j.out
+#
+#SBATCH --mail-type=ALL
+#SBATCH --mail-user=aammar@irsamc.ups-tlse.fr
+#
+#SBATCH -N 1
+#SBATCH -n 32
+#SBATCH -c 1
+#SBATCH -t 24:00:00
+#SBATCH -p xeonv4
+#SBATCH --exclusive
+#
+#
+#
+srun hostname
+echo "Running on `hostname`"
+#
+echo "Kicking off $SLURM_NPROCS compute servers on $SLURM_NNODES nodes"
+echo "Nodes are\n `scontrol show hostname`"
+#
+source ~/qmcchem/qmcchemrc
+#
+##qmcchem edit -c -j None -l 10 -t 120 h2o_631g >> qmcchem_h2o_631g.out
+#qmcchem edit -c -j None -l 600 -t 10000 h2o_631g >> qmcchem_h2o_631g.out
+#qmcchem run h2o_631g_frez_Jopt_nsvd10_iter2postsvd >> qmcchem_h2o_631g_frez_Jopt_nsvd10_iter2postsvd.out
+#
+qmcchem run 2h2_work/2h2_cisd_nsvd20 >> QMC_2h2_nsvd20.out
+#

devel/svdwf/qpRun.slurm

@@ -0,0 +1,35 @@
+#!/bin/bash
+#
+##SBATCH --job-name=buildpsi_h2o_pv
+#SBATCH --job-name=diag_f2
+#SBATCH --output=%x_%j.out
+#SBATCH --mail-type=ALL
+#SBATCH --mail-user=aammar@irsamc.ups-tlse.fr
+#
+#SBATCH -N 1
+#SBATCH -n 1
+#SBATCH -c 32
+##SBATCH -c 1
+#SBATCH -t 72:00:00
+#SBATCH -p xeonv2
+#SBATCH --exclusive
+#
+srun hostname
+echo "Running on `hostname`"
+echo "Kicking off $SLURM_NPROCS compute servers on $SLURM_NNODES nodes"
+echo "Nodes are\n `scontrol show hostname`"
+#
+#qp create_ezfio -b 6-31g h2o.xyz -o h2o_631g
+#qp create_ezfio -p bfd -b cc-pvdz_ecp_bfd h2o.xyz -o h2o_pseudo
+#
+~/qp2/bin/qpsh
+#
+#qp_run scf  h2o_631g >>  scf_h2o_631g.out
+#qp_run cisd h2o_631g >>  cisd_h2o_631g.out
+#
+#qp_run buildpsi_postsvd_pv h2o_work/h2o_631g_frez_cisd >> buildpsi_postsvd_h2o_631g_frez_cisd.dat
+#
+#qp_run diag_H_npostsvd h2o_work/h2o_631g_frez_fci >> diag_H_npostsvd.dat
+qp_run diag_H_npostsvd_pv f2_work/f2_cisd >> diag_H_npostsvd_pv_f2.dat
+#qp_run diag_H_npostsvd_pv h2o_work/h2o_631g_frez_cisd >> diag_H_npostsvd_pv_h2o.dat
+#

devel/svdwf/run_py.slurm

@@ -0,0 +1,26 @@
+#!/bin/bash
+#SBATCH --job-name=RSVD
+#SBATCH --output=%x_%j.out
+#
+#SBATCH --mail-type=ALL
+#SBATCH --mail-user=aammar@irsamc.ups-tlse.fr
+#
+#SBATCH -N 1
+#SBATCH -n 1
+#SBATCH -c 1
+#SBATCH -t 250:00:00
+#SBATCH -p xeonv2
+###SBATCH --exclusive
+#
+#
+#
+srun hostname
+echo "Running on `hostname`"
+#
+echo "Kicking off $SLURM_NPROCS compute servers on $SLURM_NNODES nodes"
+echo "Nodes are\n `scontrol show hostname`"
+#
+source ~/qmcchem/qmcchemrc
+#
+python perform_RSVD.py >> RSVD_py.out
+

devel/svdwf/saveSVD_asEZ.irp.f

@@ -0,0 +1,150 @@
+
+program saveSVD_asEZ
+
+  BEGIN_DOC
+  ! save SVD manually
+  END_DOC
+
+  implicit none
+  read_wf = .True.
+  TOUCH read_wf
+
+  call run()
+
+end
+
+
+subroutine run
+
+  implicit none
+
+  integer                       :: mm, nn, i_state, low_rank, lrank_min, lrank_max
+  integer                       :: i, j, k, l
+  double precision              :: norm_psi, err_verif, err_tmp
+  double precision, allocatable :: U_FSVD(:,:), D_FSVD(:), Vt_FSVD(:,:), A_FSVD(:,:)
+  double precision, allocatable :: Uezfio(:,:,:), Dezfio(:,:), Vezfio(:,:,:)
+  double precision, allocatable :: US(:,:), A_TSVD(:,:)
+  double precision              :: t0, t1, t2
+ 
+  call CPU_TIME(t0)
+
+  i_state = 1
+  mm      = n_det_alpha_unique
+  nn      = n_det_beta_unique
+
+  print *, ' matrix dimensions:', mm,'x',nn
+  print *, ' N det:', N_det
+
+  allocate( A_FSVD(mm,nn), U_FSVD(mm,mm), D_FSVD(min(mm,nn)), Vt_FSVD(nn,nn) )
+
+  norm_psi    = 0.d0
+  A_FSVD(:,:) = 0.d0
+  do k = 1, N_det
+    i           = psi_bilinear_matrix_rows(k)
+    j           = psi_bilinear_matrix_columns(k)
+    A_FSVD(i,j) = psi_bilinear_matrix_values(k,i_state)
+    norm_psi   += psi_bilinear_matrix_values(k,i_state) * psi_bilinear_matrix_values(k,i_state)
+  enddo
+
+  call svd_s( A_FSVD, size(A_FSVD,1), U_FSVD, size(U_FSVD,1), D_FSVD, Vt_FSVD, size(Vt_FSVD,1), mm, nn)
+  print *, ' --- Full SVD: ok --- '
+  call CPU_TIME(t1)
+  print *, (t1-t0)/60.d0, 'min'
+
+
+  ! ------------------------------------------
+
+
+  !low_rank = 24
+  low_rank = min(mm,nn)
+
+  ! US = U x SV :
+  allocate( US(mm,low_rank) )
+  US(:,:) = 0.d0
+  do i = 1, mm
+    do l = 1, low_rank
+      US(i,l) = U_FSVD(i,l) * D_FSVD(l)
+    enddo
+  enddo
+
+  ! A_TSVD = US x Vt_FSVD
+  allocate( A_TSVD(mm,nn) )
+  A_TSVD(:,:) = 0.d0
+  call dgemm( 'N', 'N', mm, nn, low_rank, 1.d0 &
+                , US     , size(US     ,1)     &
+                , Vt_FSVD, size(Vt_FSVD,1)     &
+                , 0.d0, A_TSVD, size(A_TSVD,1) )
+  deallocatE(US)
+
+  ! |A_FSVD-A_TSVD|
+  err_verif = 0.d0
+  do j = 1, nn
+    do i = 1, mm
+      err_tmp   = A_FSVD(i,j) - A_TSVD(i,j)
+      err_verif = err_verif + err_tmp * err_tmp
+    enddo
+  enddo
+  print*, ' rank          = ', low_rank
+  print*, ' err verif (%) = ', 100.d0 * dsqrt(err_verif/norm_psi)
+
+  deallocate( A_FSVD , A_TSVD )
+
+
+  ! ------------------------------------------------------------------------------------------------
+  !                           set to EZFIO for a fixed low rank
+  allocate( Uezfio(mm,low_rank,1), Dezfio(low_rank,1), Vezfio(nn,low_rank,1))
+
+  do l = 1, low_rank
+    Dezfio(l,1) = D_FSVD(l)
+    do j = 1, mm
+      Uezfio(j,l,1) = U_FSVD(j,l)
+    enddo
+    do j = 1, nn
+      Vezfio(j,l,1) = Vt_FSVD(l,j)
+    enddo
+  enddo
+
+  deallocate( U_FSVD, D_FSVD, Vt_FSVD )
+
+  !call ezfio_set_spindeterminants_n_det(N_det)
+  !call ezfio_set_spindeterminants_n_states(N_states)
+  !call ezfio_set_spindeterminants_n_det_alpha(n_det_alpha_unique)
+  !call ezfio_set_spindeterminants_n_det_beta(n_det_beta_unique)
+  !call ezfio_set_spindeterminants_psi_coef_matrix_rows(psi_bilinear_matrix_rows)
+  !call ezfio_set_spindeterminants_psi_coef_matrix_columns(psi_bilinear_matrix_columns)
+  !call ezfio_set_spindeterminants_psi_coef_matrix_values(psi_bilinear_matrix_values)
+
+  call ezfio_set_spindeterminants_n_svd_coefs(low_rank)
+  call ezfio_set_spindeterminants_psi_svd_coefs(Dezfio)
+  deallocate( Dezfio)
+
+  ! does not work for big matrices
+  !call ezfio_set_spindeterminants_psi_svd_alpha(Uezfio)
+  !call ezfio_set_spindeterminants_psi_svd_beta(Vezfio )
+
+  open(unit=11, file="u_svd.txt", action='write')
+    do l = 1, low_rank
+      do i = 1, mm
+        write(11,*) Uezfio(i,l,1) 
+      enddo
+    enddo
+  close(11)
+  deallocate( Uezfio )
+
+  open(unit=11, file="v_svd.txt", action='write')
+    do l = 1, low_rank
+      do i = 1, nn
+        write(11,*) Vezfio(i,l,1) 
+      enddo
+    enddo
+  close(11)
+  deallocate( Vezfio )
+
+  ! ------------------------------------------------------------------------------------------------
+
+  call CPU_TIME(t2)
+  print *, ''
+  print *, ' end after'
+  print *, (t2-t0)/60.d0, 'min'
+
+end

devel/trexio/EZFIO.cfg

@@ -1,42 +0,0 @@
-[backend]
-type: integer
-doc: Back-end used in TREXIO. 0: HDF5, 1:Text
-interface: ezfio, ocaml, provider
-default: 0
-
-[trexio_file]
-type: character*(256)
-doc: Name of the exported TREXIO file
-interface: ezfio, ocaml, provider
-default: None
-
-[export_rdm]
-type: logical
-doc: If True, export two-body reduced density matrix
-interface: ezfio, ocaml, provider
-default: False
-
-[export_ao_one_e_ints]
-type: logical
-doc: If True, export one-electron integrals in AO basis
-interface: ezfio, ocaml, provider
-default: False
-
-[export_mo_one_e_ints]
-type: logical
-doc: If True, export one-electron integrals in MO basis
-interface: ezfio, ocaml, provider
-default: False
-
-[export_ao_two_e_ints]
-type: logical
-doc: If True, export two-electron integrals in AO basis
-interface: ezfio, ocaml, provider
-default: False
-
-[export_mo_two_e_ints]
-type: logical
-doc: If True, export two-electron integrals in MO basis
-interface: ezfio, ocaml, provider
-default: False
-

devel/trexio/NEED

@@ -1,8 +0,0 @@
-ezfio_files
-determinants
-mo_one_e_ints
-mo_two_e_ints
-ao_two_e_ints
-ao_one_e_ints
-two_body_rdm
-hartree_fock

devel/trexio/README.rst

@@ -1,4 +0,0 @@
-======
-trexio
-======
-

devel/trexio/export_trexio.irp.f

@@ -1,530 +0,0 @@
-program export_trexio
-  implicit none
-  read_wf = .True.
-  SOFT_TOUCH read_wf
-  call run
-end
-
-subroutine run
-  use trexio
-  implicit none
-  BEGIN_DOC
-  !     Exports the wave function in TREXIO format
-  END_DOC
-
-  integer(trexio_t)              :: f ! TREXIO file handle
-  integer(trexio_exit_code)      :: rc
-  double precision, allocatable  :: factor(:)
-
-  print *, 'TREXIO file : '//trim(trexio_filename)
-  print *, ''
-
-  call system('cp '//trim(trexio_filename)//' '//trim(trexio_filename)//'.bak')
-  if (backend == 0) then
-    f = trexio_open(trexio_filename, 'u', TREXIO_HDF5, rc)
-  else if (backend == 1) then
-    f = trexio_open(trexio_filename, 'u', TREXIO_TEXT, rc)
-  endif
-  if (f == 0_8) then
-    print *, 'Unable to open TREXIO file for writing'
-    print *, 'rc = ', rc
-    stop -1
-  endif
-
-! ------------------------------------------------------------------------------
-
-! Electrons
-! ---------
-
-  print *, 'Electrons'
-
-  rc = trexio_write_electron_up_num(f, elec_alpha_num)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  rc = trexio_write_electron_dn_num(f, elec_beta_num)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-
-! Nuclei
-! ------
-
-  print *, 'Nuclei'
-
-  rc = trexio_write_nucleus_num(f, nucl_num)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  rc = trexio_write_nucleus_charge(f, nucl_charge)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  rc = trexio_write_nucleus_coord(f, nucl_coord_transp)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  rc = trexio_write_nucleus_label(f, nucl_label, 32)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  rc = trexio_write_nucleus_repulsion(f, nuclear_repulsion)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-
-! Pseudo-potentials
-! -----------------
-
-  if (do_pseudo) then
-
-    print *, 'ECP'
-    integer                       :: num
-
-    num = 0
-    do k=1,pseudo_klocmax
-      do i=1,nucl_num
-        if (pseudo_dz_k(i,k) /= 0.d0) then
-          num = num+1
-        end if
-      end do
-    end do
-
-    do l=0,pseudo_lmax
-      do k=1,pseudo_kmax
-        do i=1,nucl_num
-          if (pseudo_dz_kl(i,k,l) /= 0.d0) then
-            num = num+1
-          end if
-        end do
-      end do
-    end do
-
-    integer, allocatable          :: ang_mom(:), nucleus_index(:), power(:), lmax(:)
-    double precision, allocatable :: exponent(:), coefficient(:)
-
-    allocate(ang_mom(num), nucleus_index(num), exponent(num), coefficient(num), power(num), &
-            lmax(nucl_num) )
-
-    do i=1,nucl_num
-      lmax(i) = -1
-      do l=0,pseudo_lmax
-        do k=1,pseudo_kmax
-          if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then
-            lmax(i) = max(lmax(i), l)
-          end if
-        end do
-      end do
-    end do
-
-    j = 0
-    do i=1,nucl_num
-      do k=1,pseudo_klocmax
-        if (pseudo_dz_k_transp(k,i) /= 0.d0) then
-          j = j+1
-          ang_mom(j) = lmax(i)+1
-          nucleus_index(j) = i
-          exponent(j) = pseudo_dz_k_transp(k,i)
-          coefficient(j) = pseudo_v_k_transp(k,i)
-          power(j) = pseudo_n_k_transp(k,i)
-        end if
-      end do
-
-      do l=0,lmax(i)
-        do k=1,pseudo_kmax
-          if (pseudo_dz_kl_transp(k,l,i) /= 0.d0) then
-            j = j+1
-            ang_mom(j) = l
-            nucleus_index(j) = i
-            exponent(j) = pseudo_dz_kl_transp(k,l,i)
-            coefficient(j) = pseudo_v_kl_transp(k,l,i)
-            power(j) = pseudo_n_kl_transp(k,l,i)
-          end if
-        end do
-      end do
-    end do
-
-
-    lmax(:) = lmax(:)+1
-    rc = trexio_write_ecp_max_ang_mom_plus_1(f, lmax)
-    call trexio_assert(rc, TREXIO_SUCCESS)
-
-    rc = trexio_write_ecp_z_core(f, int(nucl_charge_remove))
-    call trexio_assert(rc, TREXIO_SUCCESS)
-
-    rc = trexio_write_ecp_num(f, num)
-    call trexio_assert(rc, TREXIO_SUCCESS)
-
-    rc = trexio_write_ecp_ang_mom(f, ang_mom)
-    call trexio_assert(rc, TREXIO_SUCCESS)
-
-    rc = trexio_write_ecp_nucleus_index(f, nucleus_index)
-    call trexio_assert(rc, TREXIO_SUCCESS)
-
-    rc = trexio_write_ecp_exponent(f, exponent)
-    call trexio_assert(rc, TREXIO_SUCCESS)
-
-    rc = trexio_write_ecp_coefficient(f, coefficient)
-    call trexio_assert(rc, TREXIO_SUCCESS)
-
-    rc = trexio_write_ecp_power(f, power)
-    call trexio_assert(rc, TREXIO_SUCCESS)
-
-  endif
-
-
-! Basis
-! -----
-
-  print *, 'Basis'
-
-
-  rc = trexio_write_basis_type(f, 'Gaussian', len('Gaussian'))
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  rc = trexio_write_basis_prim_num(f, prim_num)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-   rc = trexio_write_basis_shell_num(f, shell_num)
-   call trexio_assert(rc, TREXIO_SUCCESS)
-
-   rc = trexio_write_basis_nucleus_index(f, basis_nucleus_index)
-   call trexio_assert(rc, TREXIO_SUCCESS)
-
-   rc = trexio_write_basis_shell_ang_mom(f, shell_ang_mom)
-   call trexio_assert(rc, TREXIO_SUCCESS)
-
-   allocate(factor(shell_num))
-   if (ao_normalized) then
-     factor(1:shell_num) = shell_normalization_factor(1:shell_num)
-   else
-     factor(1:shell_num) = 1.d0
-   endif
-   rc = trexio_write_basis_shell_factor(f, factor)
-   call trexio_assert(rc, TREXIO_SUCCESS)
-
-   deallocate(factor)
-
-  rc = trexio_write_basis_shell_index(f, shell_index)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  rc = trexio_write_basis_exponent(f, prim_expo)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  rc = trexio_write_basis_coefficient(f, prim_coef)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  allocate(factor(prim_num))
-  if (primitives_normalized) then
-    factor(1:prim_num) = prim_normalization_factor(1:prim_num)
-  else
-    factor(1:prim_num) = 1.d0
-  endif
-  rc = trexio_write_basis_prim_factor(f, factor)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-  deallocate(factor)
-
-
-! Atomic orbitals
-! ---------------
-
-  print *, 'AOs'
-
-  rc = trexio_write_ao_num(f, ao_num)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  rc = trexio_write_ao_cartesian(f, 1)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  rc = trexio_write_ao_shell(f, ao_shell)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  integer :: i, pow0(3), powA(3), j, k, l, nz
-  double precision :: normA, norm0, C_A(3), overlap_x, overlap_z, overlap_y, c
-  nz=100
-
-  C_A(1) = 0.d0
-  C_A(2) = 0.d0
-  C_A(3) = 0.d0
-
-  allocate(factor(ao_num))
-  if (ao_normalized) then
-    do i=1,ao_num
-      l = ao_first_of_shell(ao_shell(i))
-      factor(i) = (ao_coef_normalized(i,1)+tiny(1.d0))/(ao_coef_normalized(l,1)+tiny(1.d0))
-    enddo
-  else
-    factor(:) = 1.d0
-  endif
-  rc = trexio_write_ao_normalization(f, factor)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-  deallocate(factor)
-
-! One-e AO integrals
-! ------------------
-
-  if (export_ao_one_e_ints) then
-    print *, 'AO one-e integrals'
-
-    rc = trexio_write_ao_1e_int_overlap(f,ao_overlap)
-    call trexio_assert(rc, TREXIO_SUCCESS)
-
-    rc = trexio_write_ao_1e_int_kinetic(f,ao_kinetic_integrals)
-    call trexio_assert(rc, TREXIO_SUCCESS)
-
-    rc = trexio_write_ao_1e_int_potential_n_e(f,ao_integrals_n_e)
-    call trexio_assert(rc, TREXIO_SUCCESS)
-
-    if (do_pseudo) then
-      rc = trexio_write_ao_1e_int_ecp(f, ao_pseudo_integrals_local + ao_pseudo_integrals_non_local)
-      call trexio_assert(rc, TREXIO_SUCCESS)
-    endif
-
-    rc = trexio_write_ao_1e_int_core_hamiltonian(f,ao_one_e_integrals)
-    call trexio_assert(rc, TREXIO_SUCCESS)
-  end if
-
-! Two-e AO integrals
-! ------------------
-
-  if (export_ao_two_e_ints) then
-    print *, 'AO two-e integrals'
-    PROVIDE ao_two_e_integrals_in_map
-
-    integer(8), parameter :: BUFSIZE=10000_8
-    double precision :: eri_buffer(BUFSIZE), integral
-    integer(4) :: eri_index(4,BUFSIZE)
-    integer(8) :: icount, offset
-
-    double precision, external :: get_ao_two_e_integral
-
-
-    icount = 0_8
-    offset = 0_8
-    do l=1,ao_num
-      do k=1,ao_num
-        do j=l,ao_num
-          do i=k,ao_num
-            if (i==j .and. k<l) cycle
-            if (i<j) cycle
-            integral = get_ao_two_e_integral(i,j,k,l,ao_integrals_map)
-            if (integral == 0.d0) cycle
-            icount += 1_8
-            eri_buffer(icount) = integral
-            eri_index(1,icount) = i
-            eri_index(2,icount) = j
-            eri_index(3,icount) = k
-            eri_index(4,icount) = l
-            if (icount == BUFSIZE) then
-              rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
-              call trexio_assert(rc, TREXIO_SUCCESS)
-              offset += icount
-              icount = 0_8
-            end if
-          end do
-        end do
-      end do
-    end do
-
-    if (icount >= 0_8) then
-      rc = trexio_write_ao_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
-      call trexio_assert(rc, TREXIO_SUCCESS)
-    end if
-  end if
-
-
-! Molecular orbitals
-! ------------------
-
-  print *, 'MOs'
-
-  rc = trexio_write_mo_type(f, mo_label, len(trim(mo_label)))
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  rc = trexio_write_mo_num(f, mo_num)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  rc = trexio_write_mo_coefficient(f, mo_coef)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-!  if (trim(mo_label) == 'Canonical') then
-!    rc = trexio_write_mo_energy(f, fock_matrix_diag_mo)
-!    call trexio_assert(rc, TREXIO_SUCCESS)
-!  endif
-
-
-! One-e MO integrals
-! ------------------
-
-  if (export_mo_two_e_ints) then
-    print *, 'MO one-e integrals'
-
-    rc = trexio_write_mo_1e_int_kinetic(f,mo_kinetic_integrals)
-    call trexio_assert(rc, TREXIO_SUCCESS)
-
-    rc = trexio_write_mo_1e_int_potential_n_e(f,mo_integrals_n_e)
-    call trexio_assert(rc, TREXIO_SUCCESS)
-
-    if (do_pseudo) then
-      rc = trexio_write_mo_1e_int_ecp(f,mo_pseudo_integrals_local)
-      call trexio_assert(rc, TREXIO_SUCCESS)
-    endif
-
-    rc = trexio_write_mo_1e_int_core_hamiltonian(f,mo_one_e_integrals)
-    call trexio_assert(rc, TREXIO_SUCCESS)
-  end if
-
-! Two-e MO integrals
-! ------------------
-
-  if (export_mo_two_e_ints) then
-    print *, 'MO two-e integrals'
-    PROVIDE mo_two_e_integrals_in_map
-
-    double precision, external :: mo_two_e_integral
-
-
-    icount = 0_8
-    offset = 0_8
-    do l=1,mo_num
-      do k=1,mo_num
-        do j=l,mo_num
-          do i=k,mo_num
-            if (i==j .and. k<l) cycle
-            if (i<j) cycle
-            integral = mo_two_e_integral(i,j,k,l)
-            if (integral == 0.d0) cycle
-            icount += 1_8
-            eri_buffer(icount) = integral
-            eri_index(1,icount) = i
-            eri_index(2,icount) = j
-            eri_index(3,icount) = k
-            eri_index(4,icount) = l
-            if (icount == BUFSIZE) then
-              rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
-              call trexio_assert(rc, TREXIO_SUCCESS)
-              offset += icount
-              icount = 0_8
-            end if
-          end do
-        end do
-      end do
-    end do
-
-    if (icount > 0_8) then
-      rc = trexio_write_mo_2e_int_eri(f, offset, icount, eri_index, eri_buffer)
-      call trexio_assert(rc, TREXIO_SUCCESS)
-    end if
-  end if
-
-
-
-! One-e RDM
-! ---------
-
-  rc = trexio_write_rdm_1e(f,one_e_dm_mo)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  rc = trexio_write_rdm_1e_up(f,one_e_dm_mo_alpha_average)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-  rc = trexio_write_rdm_1e_dn(f,one_e_dm_mo_beta_average)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-
-! Two-e RDM
-! ---------
-
-  if (export_rdm) then
-    PROVIDE two_e_dm_mo
-    print *, 'Two-e RDM'
-
-    icount = 0_8
-    offset = 0_8
-    do l=1,mo_num
-      do k=1,mo_num
-        do j=1,mo_num
-          do i=1,mo_num
-            integral = two_e_dm_mo(i,j,k,l)
-            if (integral == 0.d0) cycle
-            icount += 1_8
-            eri_buffer(icount) = integral
-            eri_index(1,icount) = i
-            eri_index(2,icount) = j
-            eri_index(3,icount) = k
-            eri_index(4,icount) = l
-            if (icount == BUFSIZE) then
-              rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer)
-              call trexio_assert(rc, TREXIO_SUCCESS)
-              offset += icount
-              icount = 0_8
-            end if
-          end do
-        end do
-      end do
-    end do
-
-    if (icount >= 0_8) then
-      rc = trexio_write_rdm_2e(f, offset, icount, eri_index, eri_buffer)
-      call trexio_assert(rc, TREXIO_SUCCESS)
-    end if
-  end if
-
-
-! ------------------------------------------------------------------------------
-
-  ! Determinants
-  ! ------------
-
-    integer*8, allocatable :: det_buffer(:,:,:)
-    double precision, allocatable :: coef_buffer(:,:)
-    integer :: nint
-
-!    rc = trexio_read_determinant_int64_num(f, nint)
-!    call trexio_assert(rc, TREXIO_SUCCESS)
-    nint = N_int
-    if (nint /= N_int) then
-       stop 'Problem with N_int'
-    endif
-    allocate ( det_buffer(nint, 2, BUFSIZE), coef_buffer(BUFSIZE, n_states) )
-
-    icount = 0_8
-    offset = 0_8
-    rc = trexio_write_state_num(f, n_states)
-    call trexio_assert(rc, TREXIO_SUCCESS)
-
-    rc = trexio_set_state (f, 0)
-    call trexio_assert(rc, TREXIO_SUCCESS)
-    do k=1,n_det
-       icount += 1_8
-       det_buffer(1:nint, 1:2, icount) = psi_det(1:N_int, 1:2, k)
-       coef_buffer(icount,1:N_states) = psi_coef(k,1:N_states)
-       if (icount == BUFSIZE) then
-         call trexio_assert(rc, TREXIO_SUCCESS)
-         rc = trexio_write_determinant_list(f, offset, icount, det_buffer)
-         call trexio_assert(rc, TREXIO_SUCCESS)
-         do i=1,N_states
-           rc = trexio_set_state (f, i-1)
-           call trexio_assert(rc, TREXIO_SUCCESS)
-           rc = trexio_write_determinant_coefficient(f, offset, icount, coef_buffer(1,i))
-         end do
-         rc = trexio_set_state (f, 0)
-         offset += icount
-         icount = 0_8
-       end if
-    end do
-
-  if (icount >= 0_8) then
-       call trexio_assert(rc, TREXIO_SUCCESS)
-       rc = trexio_write_determinant_list(f, offset, icount, det_buffer)
-       call trexio_assert(rc, TREXIO_SUCCESS)
-       do i=1,N_states
-         rc = trexio_set_state (f, i-1)
-         call trexio_assert(rc, TREXIO_SUCCESS)
-         rc = trexio_write_determinant_coefficient(f, offset, icount, coef_buffer(1,i))
-       end do
-       rc = trexio_set_state (f, 0)
-  end if
-
-  deallocate ( det_buffer, coef_buffer )
-
-  rc = trexio_close(f)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-end
-
-
-! -*- mode: f90 -*-

devel/trexio/import_trexio_determinants.irp.f

@@ -1,79 +0,0 @@
-program import_determinants_ao
-  call run
-end
-
-subroutine run
-  use trexio
-  use map_module
-  implicit none
-  BEGIN_DOC
-! Program to import determinants from TREXIO
-  END_DOC
-
-  integer(trexio_t)              :: f ! TREXIO file handle
-  integer(trexio_exit_code)      :: rc
-
-  integer :: m
-
-  double precision, allocatable :: coef_buffer(:,:)
-  integer*8       , allocatable :: det_buffer(:,:,:)
-
-  f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc)
-  if (f == 0_8) then
-    print *, 'Unable to open TREXIO file for reading'
-    print *, 'rc = ', rc
-    stop -1
-  endif
-
-
-
-  ! Determinants
-  ! ------------
-
-  integer :: nint, nstates
-  integer :: bufsize
-
-  rc = trexio_read_state_num(f, nstates)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-
-!  rc = trexio_read_determinant_int64_num(f, nint)
-!  call trexio_assert(rc, TREXIO_SUCCESS)
-  nint = N_int
-  if (nint /= N_int) then
-     stop 'Problem with N_int'
-  endif
-
-  integer*8 :: offset, icount
-
-  rc = trexio_read_determinant_num(f, bufsize)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-  print *, 'N_det = ', bufsize
-
-  allocate ( det_buffer(nint, 2, bufsize), coef_buffer(bufsize, n_states) )
-
-
-  offset = 0_8
-  icount = bufsize
-
-  rc = trexio_read_determinant_list(f, offset, icount, det_buffer)
-  call trexio_assert(rc, TREXIO_SUCCESS)
-  if (icount /= bufsize) then
-      print *, 'error: bufsize /= N_det: ', bufsize, icount
-      stop -1
-  endif
-
-  do m=1,nstates
-    rc = trexio_set_state(f, m-1)
-    call trexio_assert(rc, TREXIO_SUCCESS)
-    rc = trexio_read_determinant_coefficient(f, offset, icount, coef_buffer(1,m))
-    call trexio_assert(rc, TREXIO_SUCCESS)
-    if (icount /= bufsize) then
-        print *, 'error: bufsize /= N_det for state', m, ':', icount, bufsize
-        stop -1
-    endif
-  enddo
-
-  call save_wavefunction_general(bufsize,nstates,det_buffer,size(coef_buffer,1),coef_buffer)
-
-
-end

devel/trexio/import_trexio_integrals.irp.f

@@ -1,145 +0,0 @@
-program import_integrals_ao
-  call run
-end
-
-subroutine run
-  use trexio
-  use map_module
-  implicit none
-  BEGIN_DOC
-! Program to import integrals from TREXIO
-  END_DOC
-
-  integer(trexio_t)              :: f ! TREXIO file handle
-  integer(trexio_exit_code)      :: rc
-
-  integer ::i,j,k,l,m
-  double precision :: integral
-
-  integer                          :: n_integrals
-  integer(key_kind), allocatable   :: buffer_i(:)
-  real(integral_kind), allocatable :: buffer_values(:)
-
-
-  double precision, allocatable :: A(:,:)
-  double precision, allocatable :: V(:)
-  integer         , allocatable :: Vi(:,:)
-  double precision              :: s
-  PROVIDE ao_num
-
-  f = trexio_open(trexio_filename, 'r', TREXIO_AUTO, rc)
-  if (f == 0_8) then
-    print *, 'Unable to open TREXIO file for reading'
-    print *, 'rc = ', rc
-    stop -1
-  endif
-
-
-
-  if (trexio_has_nucleus_repulsion(f) == TREXIO_SUCCESS) then
-    rc = trexio_read_nucleus_repulsion(f, s)
-    call trexio_assert(rc, TREXIO_SUCCESS)
-    if (rc /= TREXIO_SUCCESS) then
-      print *, irp_here, rc
-      print *, 'Error reading nuclear repulsion'
-      stop -1
-    endif
-    call ezfio_set_nuclei_nuclear_repulsion(s)
-    call ezfio_set_nuclei_io_nuclear_repulsion('Read')
-  endif
-
-  ! AO integrals
-  ! ------------
-
-  allocate(A(ao_num, ao_num))
-
-
-  if (trexio_has_ao_1e_int_overlap(f) == TREXIO_SUCCESS) then
-    rc = trexio_read_ao_1e_int_overlap(f, A)
-    if (rc /= TREXIO_SUCCESS) then
-      print *, irp_here
-      print *, 'Error reading AO overlap'
-      stop -1
-    endif
-    call ezfio_set_ao_one_e_ints_ao_integrals_overlap(A)
-    call ezfio_set_ao_one_e_ints_io_ao_integrals_overlap('Read')
-  endif
-
-  if (trexio_has_ao_1e_int_kinetic(f) == TREXIO_SUCCESS) then
-    rc = trexio_read_ao_1e_int_kinetic(f, A)
-    if (rc /= TREXIO_SUCCESS) then
-      print *, irp_here
-      print *, 'Error reading AO kinetic integrals'
-      stop -1
-    endif
-    call ezfio_set_ao_one_e_ints_ao_integrals_kinetic(A)
-    call ezfio_set_ao_one_e_ints_io_ao_integrals_kinetic('Read')
-  endif
-
-!  if (trexio_has_ao_1e_int_ecp(f) == TREXIO_SUCCESS) then
-!    rc = trexio_read_ao_1e_int_ecp(f, A)
-!    if (rc /= TREXIO_SUCCESS) then
-!      print *, irp_here
-!      print *, 'Error reading AO ECP local integrals'
-!      stop -1
-!    endif
-!    call ezfio_set_ao_one_e_ints_ao_integrals_pseudo(A)
-!    call ezfio_set_ao_one_e_ints_io_ao_integrals_pseudo('Read')
-!  endif
-
-  if (trexio_has_ao_1e_int_potential_n_e(f) == TREXIO_SUCCESS) then
-    rc = trexio_read_ao_1e_int_potential_n_e(f, A)
-    if (rc /= TREXIO_SUCCESS) then
-      print *, irp_here
-      print *, 'Error reading AO potential N-e integrals'
-      stop -1
-    endif
-    call ezfio_set_ao_one_e_ints_ao_integrals_n_e(A)
-    call ezfio_set_ao_one_e_ints_io_ao_integrals_n_e('Read')
-  endif
-
-  deallocate(A)
-
-  ! AO 2e integrals
-  ! ---------------
-  PROVIDE ao_integrals_map
-
-  integer*4 :: BUFSIZE
-  BUFSIZE=ao_num**2
-  allocate(buffer_i(BUFSIZE), buffer_values(BUFSIZE))
-  allocate(Vi(4,BUFSIZE), V(BUFSIZE))
-
-  integer*8 :: offset, icount
-
-  open(unit=104,file='tmp')
-  offset = 0_8
-  icount = BUFSIZE
-  rc = TREXIO_SUCCESS
-  do while (icount == size(V))
-    rc = trexio_read_ao_2e_int_eri(f, offset, icount, Vi, V)
-    do m=1,icount
-      i = Vi(1,m)
-      j = Vi(2,m)
-      k = Vi(3,m)
-      l = Vi(4,m)
-      integral = V(m)
-      call two_e_integrals_index(i, j, k, l, buffer_i(m) )
-      buffer_values(m) = integral
-  write(104,'(4(I5,X),2D22.15)') i,j,k,l, integral
-    enddo
-    call insert_into_ao_integrals_map(int(icount,4),buffer_i,buffer_values)
-    offset = offset + icount
-    if (rc /= TREXIO_SUCCESS) then
-        exit
-    endif
-  end do
-  n_integrals = offset
-  close(104)
-
-  call map_sort(ao_integrals_map)
-  call map_unique(ao_integrals_map)
-
-  call map_save_to_disk(trim(ezfio_filename)//'/work/ao_ints',ao_integrals_map)
-  call ezfio_set_ao_two_e_ints_io_ao_two_e_integrals('Read')
-
-end

devel/trexio/qp_import_trexio.py

@@ -1,400 +0,0 @@
-#!/usr/bin/env python3
-"""
-convert TREXIO file to EZFIO
-
-Usage:
-    qp_import_trexio [-o EZFIO_DIR] FILE
-
-Options:
-    -o --output=EZFIO_DIR    Produced directory
-                             by default is FILE.ezfio
-
-"""
-
-import sys
-import os
-import trexio
-import numpy as np
-from functools import reduce
-from ezfio import ezfio
-from docopt import docopt
-
-
-try:
-    QP_ROOT = os.environ["QP_ROOT"]
-    QP_EZFIO = os.environ["QP_EZFIO"]
-except KeyError:
-    print("Error: QP_ROOT environment variable not found.")
-    sys.exit(1)
-else:
-    sys.path = [QP_EZFIO + "/Python",
-                QP_ROOT + "/install/resultsFile",
-                QP_ROOT + "/install",
-                QP_ROOT + "/scripts"] + sys.path
-
-
-def generate_xyz(l):
-
-    def create_z(x,y,z):
-       return (x, y, l-(x+y))
-
-    def create_y(accu,x,y,z):
-       if y == 0:
-          result = [create_z(x,y,z)] + accu
-       else:
-          result = create_y([create_z(x,y,z)] + accu , x, y-1, z)
-       return result
-
-    def create_x(accu,x,y,z):
-       if x == 0:
-          result = create_y([], x,y,z) + accu
-       else:
-          xnew = x-1
-          ynew = l-xnew
-          result = create_x(create_y([],x,y,z) + accu , xnew, ynew, z)
-       return result
-
-    result = create_x([], l, 0, 0)
-    result.reverse()
-    return result
-
-
-
-def write_ezfio(trexio_filename, filename):
-
-    try:
-        trexio_file = trexio.File(trexio_filename,mode='r',back_end=trexio.TREXIO_TEXT)
-    except:
-        trexio_file = trexio.File(trexio_filename,mode='r',back_end=trexio.TREXIO_HDF5)
-
-    basis_type = trexio.read_basis_type(trexio_file)
-#    if basis_type.lower() != "gaussian":
-#        raise TypeError
-
-    ezfio.set_file(filename)
-    ezfio.set_trexio_trexio_file(trexio_filename)
-
-
-
-    print("Nuclei\t\t...\t", end=' ')
-
-    charge = trexio.read_nucleus_charge(trexio_file)
-    ezfio.set_nuclei_nucl_num(len(charge))
-    ezfio.set_nuclei_nucl_charge(charge)
-
-    coord = trexio.read_nucleus_coord(trexio_file)
-    coord = np.transpose(coord)
-    ezfio.set_nuclei_nucl_coord(coord)
-
-    label = trexio.read_nucleus_label(trexio_file)
-    nucl_num = trexio.read_nucleus_num(trexio_file)
-
-    # Transformt H1 into H
-    import re
-    p = re.compile(r'(\d*)$')
-    label = [p.sub("", x).capitalize() for x in label]
-    ezfio.set_nuclei_nucl_label(label)
-
-    print("OK")
-
-
-    print("Electrons\t...\t", end=' ')
-
-    try:
-        num_beta = trexio.read_electron_dn_num(trexio_file)
-    except:
-        num_beta = sum(charge)//2
-
-    try:
-        num_alpha = trexio.read_electron_up_num(trexio_file)
-    except:
-        num_alpha = sum(charge) - num_beta
-
-    ezfio.set_electrons_elec_alpha_num(num_alpha)
-    ezfio.set_electrons_elec_beta_num(num_beta)
-
-    print("OK")
-
-    print("Basis\t\t...\t", end=' ')
-
-    ezfio.set_basis_basis("Read from TREXIO")
-
-    shell_num = trexio.read_basis_shell_num(trexio_file)
-    prim_num  = trexio.read_basis_prim_num(trexio_file)
-
-    ezfio.set_basis_shell_num(shell_num)
-    ezfio.set_basis_prim_num(prim_num)
-
-    ang_mom     = trexio.read_basis_shell_ang_mom(trexio_file)
-    nucl_index  = trexio.read_basis_nucleus_index(trexio_file)
-
-    ezfio.set_basis_shell_ang_mom(ang_mom)
-    ezfio.set_basis_basis_nucleus_index([ x+1 for x in nucl_index ])
-
-    exponent    = trexio.read_basis_exponent(trexio_file)
-    coefficient = trexio.read_basis_coefficient(trexio_file)
-
-    ezfio.set_basis_prim_expo(exponent)
-    ezfio.set_basis_prim_coef(coefficient)
-
-    shell_index = trexio.read_basis_shell_index(trexio_file)
-    ao_shell = trexio.read_ao_shell(trexio_file)
-
-    nucl_shell_num = []
-    prev = None
-    m = 0
-    for i in ao_shell:
-        if i != prev:
-           m += 1
-           if prev is None or nucl_index[i] != nucl_index[prev]:
-                nucl_shell_num.append(m)
-                m = 0
-        prev = i
-    assert (len(nucl_shell_num) == nucl_num)
-
-    shell_prim_num = []
-    prev = shell_index[0]
-    count = 0
-    for i in shell_index:
-        if i != prev:
-           shell_prim_num.append(count)
-           count = 0
-        count += 1
-        prev = i
-    shell_prim_num.append(count)
-
-    assert (len(shell_prim_num) == shell_num)
-
-    ezfio.set_basis_shell_prim_num(shell_prim_num)
-    ezfio.set_basis_shell_index([x+1 for x in shell_index])
-    ezfio.set_basis_nucleus_shell_num(nucl_shell_num)
-
-
-    shell_factor = trexio.read_basis_shell_factor(trexio_file)
-    prim_factor  = trexio.read_basis_prim_factor(trexio_file)
-
-    print("OK")
-
-    print("AOS\t\t...\t", end=' ')
-
-    cartesian = trexio.read_ao_cartesian(trexio_file)
-    if not cartesian:
-        raise TypeError('Only cartesian TREXIO files can be converted')
-
-    ao_num = trexio.read_ao_num(trexio_file)
-    ezfio.set_ao_basis_ao_num(ao_num)
-
-    at = [ nucl_index[i]+1 for i in ao_shell ]
-    ezfio.set_ao_basis_ao_nucl(at)
-
-    num_prim0 = [ 0 for i in range(shell_num) ]
-    for i in shell_index:
-        num_prim0[i] += 1
-
-    coef = {}
-    expo = {}
-    for i,c in enumerate(coefficient):
-        idx = shell_index[i]
-        if idx in coef:
-          coef[idx].append(c)
-          expo[idx].append(exponent[i])
-        else:
-          coef[idx] = [c]
-          expo[idx] = [exponent[i]]
-
-    coefficient = []
-    exponent    = []
-    power_x     = []
-    power_y     = []
-    power_z     = []
-    num_prim    = []
-
-    for i in range(shell_num):
-        for x,y,z in generate_xyz(ang_mom[i]):
-            power_x.append(x)
-            power_y.append(y)
-            power_z.append(z)
-            coefficient.append(coef[i])
-            exponent.append(expo[i])
-            num_prim.append(num_prim0[i])
-
-    assert (len(coefficient) == ao_num)
-    ezfio.set_ao_basis_ao_power(power_x + power_y + power_z)
-    ezfio.set_ao_basis_ao_prim_num(num_prim)
-
-    prim_num_max = max( [ len(x) for x in coefficient ] )
-
-    for i in range(ao_num):
-        coefficient[i] += [0. for j in range(len(coefficient[i]), prim_num_max)]
-        exponent   [i] += [0. for j in range(len(exponent[i]), prim_num_max)]
-
-    coefficient = reduce(lambda x, y: x + y, coefficient, [])
-    exponent    = reduce(lambda x, y: x + y, exponent   , [])
-
-    coef = []
-    expo = []
-    for i in range(prim_num_max):
-        for j in range(i, len(coefficient), prim_num_max):
-            coef.append(coefficient[j])
-            expo.append(exponent[j])
-
-    ezfio.set_ao_basis_ao_prim_num_max(prim_num_max)
-    ezfio.set_ao_basis_ao_coef(coef)
-    ezfio.set_ao_basis_ao_expo(expo)
-    ezfio.set_ao_basis_ao_basis("Read from TREXIO")
-
-    print("OK")
-
-
-    #                _
-    # |\/|  _   _   |_)  _.  _ o  _
-    # |  | (_) _>   |_) (_| _> | _>
-    #
-
-    print("MOS\t\t...\t", end=' ')
-
-    labels = { "Canonical" : "Canonical",
-               "RHF" : "Canonical",
-               "BOYS" : "Localized",
-               "ROHF" : "Canonical",
-               "UHF" : "Canonical",
-               "Natural": "Natural" }
-    try:
-      label = labels[trexio.read_mo_type(trexio_file)]
-    except:
-      label = "None"
-    ezfio.set_mo_basis_mo_label(label)
-
-    try:
-      clss = trexio.read_mo_class(trexio_file)
-      core     = [ i for i in clss if i.lower() == "core" ]
-      inactive = [ i for i in clss if i.lower() == "inactive" ]
-      active   = [ i for i in clss if i.lower() == "active" ]
-      virtual  = [ i for i in clss if i.lower() == "virtual" ]
-      deleted  = [ i for i in clss if i.lower() == "deleted" ]
-    except trexio.Error:
-      pass
-
-    try:
-      mo_num = trexio.read_mo_num(trexio_file)
-      ezfio.set_mo_basis_mo_num(mo_num)
-
-      MoMatrix = trexio.read_mo_coefficient(trexio_file)
-      ezfio.set_mo_basis_mo_coef(MoMatrix)
-
-      mo_occ = [ 0. for i in range(mo_num) ]
-      for i in range(num_alpha):
-         mo_occ[i] += 1.
-      for i in range(num_beta):
-         mo_occ[i] += 1.
-      ezfio.set_mo_basis_mo_occ(mo_occ)
-    except:
-      pass
-
-    print("OK")
-
-
-    print("Pseudos\t\t...\t", end=' ')
-
-    ezfio.set_pseudo_do_pseudo(False)
-
-    if trexio.has_ecp_ang_mom(trexio_file):
-        ezfio.set_pseudo_do_pseudo(True)
-        max_ang_mom_plus_1 = trexio.read_ecp_max_ang_mom_plus_1(trexio_file)
-        z_core = trexio.read_ecp_z_core(trexio_file)
-        ang_mom = trexio.read_ecp_ang_mom(trexio_file)
-        nucleus_index = trexio.read_ecp_nucleus_index(trexio_file)
-        exponent = trexio.read_ecp_exponent(trexio_file)
-        coefficient = trexio.read_ecp_coefficient(trexio_file)
-        power = trexio.read_ecp_power(trexio_file)
-
-        lmax = max( max_ang_mom_plus_1 ) - 1
-        ezfio.set_pseudo_pseudo_lmax(lmax)
-        ezfio.set_pseudo_nucl_charge_remove(z_core)
-
-        prev_center = None
-        ecp = {}
-        for i in range(len(ang_mom)):
-            center = nucleus_index[i]
-            if center != prev_center:
-               ecp[center] = { "lmax": max_ang_mom_plus_1[center],
-                               "zcore": z_core[center],
-                               "contr": {} }
-               for j in range(max_ang_mom_plus_1[center]+1):
-                    ecp[center]["contr"][j] = []
-
-            ecp[center]["contr"][ang_mom[i]].append( (coefficient[i], power[i], exponent[i]) )
-            prev_center = center
-
-        ecp_loc = {}
-        ecp_nl  = {}
-        kmax    = 0
-        klocmax    = 0
-        for center in ecp:
-            ecp_nl [center] = {}
-            for k in ecp[center]["contr"]:
-                if k == ecp[center]["lmax"]:
-                    ecp_loc[center] = ecp[center]["contr"][k]
-                    klocmax = max(len(ecp_loc[center]), klocmax)
-                else:
-                    ecp_nl [center][k] = ecp[center]["contr"][k]
-                    kmax = max(len(ecp_nl [center][k]), kmax)
-
-        ezfio.set_pseudo_pseudo_klocmax(klocmax)
-        ezfio.set_pseudo_pseudo_kmax(kmax)
-
-        pseudo_n_k = [[0  for _ in range(nucl_num)] for _ in range(klocmax)]
-        pseudo_v_k = [[0. for _ in range(nucl_num)] for _ in range(klocmax)]
-        pseudo_dz_k = [[0. for _ in range(nucl_num)] for _ in range(klocmax)]
-        pseudo_n_kl = [[[0  for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)]
-        pseudo_v_kl = [[[0. for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)]
-        pseudo_dz_kl = [[[0. for _ in range(nucl_num)] for _ in range(kmax)] for _ in range(lmax+1)]
-        for center in ecp_loc:
-            for k in range( len(ecp_loc[center]) ):
-                v, n, dz = ecp_loc[center][k]
-                pseudo_n_k[k][center] = n
-                pseudo_v_k[k][center] = v
-                pseudo_dz_k[k][center] = dz
-
-        ezfio.set_pseudo_pseudo_n_k(pseudo_n_k)
-        ezfio.set_pseudo_pseudo_v_k(pseudo_v_k)
-        ezfio.set_pseudo_pseudo_dz_k(pseudo_dz_k)
-
-        for center in ecp_nl:
-            for l in range( len(ecp_nl[center]) ):
-                for k in range( len(ecp_nl[center][l]) ):
-                    v, n, dz = ecp_nl[center][l][k]
-                    pseudo_n_kl[l][k][center] = n
-                    pseudo_v_kl[l][k][center] = v
-                    pseudo_dz_kl[l][k][center] = dz
-
-        ezfio.set_pseudo_pseudo_n_kl(pseudo_n_kl)
-        ezfio.set_pseudo_pseudo_v_kl(pseudo_v_kl)
-        ezfio.set_pseudo_pseudo_dz_kl(pseudo_dz_kl)
-
-
-    print("OK")
-
-
-
-
-def get_full_path(file_path):
-    file_path = os.path.expanduser(file_path)
-    file_path = os.path.expandvars(file_path)
-    return file_path
-
-
-if __name__ == '__main__':
-    ARGUMENTS = docopt(__doc__)
-
-    FILE = get_full_path(ARGUMENTS['FILE'])
-    trexio_filename = FILE
-
-    if ARGUMENTS["--output"]:
-        EZFIO_FILE = get_full_path(ARGUMENTS["--output"])
-    else:
-        EZFIO_FILE = "{0}.ezfio".format(FILE)
-
-    write_ezfio(trexio_filename, EZFIO_FILE)
-    sys.stdout.flush()
-

devel/trexio/trexio_file.irp.f

@@ -1,20 +0,0 @@
-BEGIN_PROVIDER [ character*(1024), trexio_filename ]
- implicit none
- BEGIN_DOC
- ! Name of the TREXIO file
- END_DOC
- character*(1024) :: prefix
-
- trexio_filename = trexio_file
-
- if (trexio_file == 'None') then
-    prefix = trim(ezfio_work_dir)//trim(ezfio_filename)
-    if (backend == 0) then
-      trexio_filename = trim(prefix)//'.h5'
-    else if (backend == 1) then
-      trexio_filename = trim(prefix)
-    endif
- endif
-END_PROVIDER
-
-

devel/trexio/trexio_module.F90

@@ -1 +0,0 @@
-#include "trexio_f.f90"

devel/trexio/uninstall

@@ -1,20 +0,0 @@
-#!/bin/bash
-
-# Check if the QP_ROOT environment variable is set.
-if [[ -z ${QP_ROOT} ]]
-then
-  print "The QP_ROOT environment variable is not set."
-  print "Please reload the quantum_package.rc file."
-  exit -1
-fi
-
-scripts_list="qp_import_trexio.py"
-
-# Destroy ONLY the symbolic link for the scripts to be used in the
-# ${QP_ROOT}/scripts/ directory.
-for i in $scripts_list
-do
-  find ${QP_ROOT}/scripts/$i -type l -delete || :
-done
-
-