Merge branch 'master' of gitlab.com:AbdAmmar/qp_plugins_scemama

Conflicts:
	devel/svdwf/Evar_TruncSVD.irp.f
	devel/svdwf/NEED

devel/import_integrals/export_integrals_mo.irp.f

@@ -1,4 +1,5 @@
 program export_integrals_mo
+  PROVIDE mo_two_e_integrals_in_map
   call run
 end
 
@@ -53,7 +54,8 @@ subroutine run
   integer                        :: n_integrals
   integer(key_kind)              :: idx
 
-  double precision, external     :: get_two_e_integral
+  double precision, external     :: mo_two_e_integral
+
 
   allocate (A(mo_num,mo_num))
   call ezfio_set_nuclei_nuclear_repulsion(nuclear_repulsion)
@@ -61,13 +63,15 @@ subroutine run
   call write_2d('T_mo.qp',mo_kinetic_integrals)
   call write_2d('P_mo.qp',mo_pseudo_integrals)
   call write_2d('V_mo.qp',mo_integrals_n_e)
+  call write_2d('H_mo.qp',mo_one_e_integrals)
 
   iunit = getunitandopen('W_mo.qp','w')
   do l=1,mo_num
     do k=1,mo_num
-      do j=1,mo_num
+      do j=l,mo_num
-        do i=1,mo_num
+        do i=k,mo_num
-          integral = get_two_e_integral(i,j,k,l,mo_integrals_map)
+         if (i==j .and. k<l) cycle
+          integral = mo_two_e_integral(i,j,k,l)
           if (integral /= 0.d0) then
             write (iunit,'(4(I5,2X),E22.15)') i,j,k,l, integral
           endif

devel/import_integrals/import_integrals_mo.irp.f

@@ -17,31 +17,36 @@ subroutine run
 !
 ! E.qp : Contains the nuclear repulsion energy
 !
-! Tmo.qp : kinetic energy integrals
+! T_mo.qp : kinetic energy integrals
 !
-! Smo.qp : overlap matrix
+! P_mo.qp : pseudopotential integrals
 !
-! Pmo.qp : pseudopotential integrals
+! V_mo.qp : electron-nucleus potential
 !
-! Vmo.qp : electron-nucleus potential
+! H_mo.qp : core hamiltonian. If hmo exists, the other 1-e files are not read
 !
-! Wmo.qp : electron repulsion integrals
+! W_mo.qp : electron repulsion integrals
 !
   END_DOC
 
   integer                        :: iunit
   integer                        :: getunitandopen
 
-  integer ::i,j,k,l
+  integer                        :: i,j,k,l
   double precision               :: integral
   double precision, allocatable  :: A(:,:)
 
   integer                        :: n_integrals
+  logical                        :: exists
   integer(key_kind), allocatable :: buffer_i(:)
   real(integral_kind), allocatable :: buffer_values(:)
 
   allocate(buffer_i(mo_num**3), buffer_values(mo_num**3))
   allocate (A(mo_num,mo_num))
+  PROVIDE mo_integrals_map
+  PROVIDE mo_integrals_threshold
+
+  ! Nuclear repulsion
 
   A(1,1) = huge(1.d0)
   iunit = getunitandopen('E.qp','r')
@@ -53,19 +58,53 @@ subroutine run
     call ezfio_set_nuclei_io_nuclear_repulsion('Read')
   endif
 
+  ! One-electron integrals
+
+  exists = .False.
+  inquire(file='H_mo.qp',exist=exists)
+  if (exists) then
+
     A = 0.d0
     i = 1
     j = 1
-  iunit = getunitandopen('Tmo.qp','r')
+    iunit = getunitandopen('H_mo.qp','r')
+    do
+      read (iunit,*,end=8) i,j, integral
+      if (i<0 .or. i>mo_num) then
+        print *, i
+        stop 'i out of bounds in H_mo.qp'
+      endif
+      if (j<0 .or. j>mo_num) then
+        print *, j
+        stop 'j out of bounds in H_mo.qp'
+      endif
+      A(i,j) = integral
+    enddo
+    8 continue
+    close(iunit)
+    call ezfio_set_mo_one_e_ints_mo_one_e_integrals(A)
+    call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('Read')
+    call ezfio_set_mo_one_e_ints_io_mo_integrals_kinetic('None')
+    call ezfio_set_mo_one_e_ints_io_mo_integrals_pseudo('None')
+    call ezfio_set_mo_one_e_ints_io_mo_integrals_n_e('None')
+
+  else
+
+    call ezfio_set_mo_one_e_ints_io_mo_one_e_integrals('None')
+
+    A = 0.d0
+    i = 1
+    j = 1
+    iunit = getunitandopen('T_mo.qp','r')
     do
       read (iunit,*,end=10) i,j, integral
       if (i<0 .or. i>mo_num) then
         print *, i
-       stop 'i out of bounds in Tmo.qp'
+        stop 'i out of bounds in T_mo.qp'
       endif
       if (j<0 .or. j>mo_num) then
         print *, j
-       stop 'j out of bounds in Tmo.qp'
+        stop 'j out of bounds in T_mo.qp'
       endif
       A(i,j) = integral
     enddo
@@ -77,16 +116,16 @@ subroutine run
     A = 0.d0
     i = 1
     j = 1
-  iunit = getunitandopen('Pmo.qp','r')
+    iunit = getunitandopen('P_mo.qp','r')
     do
       read (iunit,*,end=14) i,j, integral
       if (i<0 .or. i>mo_num) then
         print *, i
-       stop 'i out of bounds in Pmo.qp'
+        stop 'i out of bounds in P_mo.qp'
       endif
       if (j<0 .or. j>mo_num) then
         print *, j
-       stop 'j out of bounds in Pmo.qp'
+        stop 'j out of bounds in P_mo.qp'
       endif
       A(i,j) = integral
     enddo
@@ -98,16 +137,16 @@ subroutine run
     A = 0.d0
     i = 1
     j = 1
-  iunit = getunitandopen('Vmo.qp','r')
+    iunit = getunitandopen('V_mo.qp','r')
     do
       read (iunit,*,end=12) i,j, integral
       if (i<0 .or. i>mo_num) then
         print *, i
-       stop 'i out of bounds in Vmo.qp'
+        stop 'i out of bounds in V_mo.qp'
       endif
       if (j<0 .or. j>mo_num) then
         print *, j
-       stop 'j out of bounds in Vmo.qp'
+        stop 'j out of bounds in V_mo.qp'
       endif
       A(i,j) = integral
     enddo
@@ -116,7 +155,12 @@ subroutine run
     call ezfio_set_mo_one_e_ints_mo_integrals_n_e(A)
     call ezfio_set_mo_one_e_ints_io_mo_integrals_n_e('Read')
 
-  iunit = getunitandopen('Wmo.qp','r')
+  end if
+
+
+  ! Two-electron integrals
+
+  iunit = getunitandopen('W_mo.qp','r')
   n_integrals=0
   i = 1
   j = 1
@@ -127,26 +171,25 @@ subroutine run
     read (iunit,*,end=13) i,j,k,l, integral
     if (i<0 .or. i>mo_num) then
        print *, i
-       stop 'i out of bounds in Wmo.qp'
+       stop 'i out of bounds in W_mo.qp'
     endif
     if (j<0 .or. j>mo_num) then
        print *, j
-       stop 'j out of bounds in Wmo.qp'
+       stop 'j out of bounds in W_mo.qp'
     endif
     if (k<0 .or. k>mo_num) then
        print *, k
-       stop 'k out of bounds in Wmo.qp'
+       stop 'k out of bounds in W_mo.qp'
     endif
     if (l<0 .or. l>mo_num) then
        print *, l
-       stop 'l out of bounds in Wmo.qp'
+       stop 'l out of bounds in W_mo.qp'
     endif
     n_integrals += 1
     call mo_two_e_integrals_index(i, j, k, l, buffer_i(n_integrals) )
     buffer_values(n_integrals) = integral
     if (n_integrals == size(buffer_i)) then
-      call insert_into_mo_integrals_map(n_integrals, buffer_i, buffer_values, &
+      call map_append(mo_integrals_map, buffer_i, buffer_values, n_integrals)
-             real(mo_integrals_threshold,integral_kind))
       n_integrals = 0
     endif
   enddo
@@ -154,13 +197,15 @@ subroutine run
   close(iunit)
 
   if (n_integrals > 0) then
-    call insert_into_mo_integrals_map(n_integrals, buffer_i, buffer_values, &
+    call map_append(mo_integrals_map, buffer_i, buffer_values, n_integrals)
-          real(mo_integrals_threshold,integral_kind))
   endif
 
+  call map_sort(mo_integrals_map)
   call map_unique(mo_integrals_map)
 
   call map_save_to_disk(trim(ezfio_filename)//'/work/mo_ints',mo_integrals_map)
   call ezfio_set_mo_two_e_ints_io_mo_two_e_integrals('Read')
 
 end
+
+

devel/svdwf/Evar_TruncSVD.irp.f

@@ -44,14 +44,14 @@ subroutine run
   print *, 'matrix:', m,'x',n
   print *, 'N det:', N_det
   ! !!!
-  r_init  = 78 !!!42
+  r_init  = 78
-  delta_r = 1
+  delta_r = 5
   ! !!!
   PowerIt_max = 10
   nb_oversamp = 10
   ! !!!
   It_max    = 10
-  error_thr = 1.d-3 !not stable if less thant 0.001
+  error_thr = 1.d-3 !! don't touche it but rather increase r_init
   ! !!!
   ! !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! ~ !!! !
   ! !!! ~      Rank Revealing Randomized SVD      ~ !!! !

devel/svdwf/random_svd.irp.f

@@ -23,7 +23,11 @@ subroutine run
   allocate(Z(m,r))
 
   ! Z(m,r) = A(m,n).P(n,r)
-  Z(:,:) = 0.d0
+  do j=1,r
+    do i=1,m
+      Z(i,j) = 0.d0
+    enddo
+  enddo
   allocate(P(n,r))
 
   !$OMP PARALLEL DEFAULT(SHARED) PRIVATE(i,j,k,l,r1)

devel/svdwf/svdwf.irp.f

@@ -53,6 +53,10 @@ subroutine run
   print *, 'threshold: ', 2.858 * D(k/2)
   print *, 'Entropy  : ', entropy
 
+  call ezfio_set_spindeterminants_psi_svd_alpha(U)
+  call ezfio_set_spindeterminants_psi_svd_beta (Vt)
+  call ezfio_set_spindeterminants_psi_svd_coefs(D)
+
 !  do i=1,n_det_alpha_unique
 !    print '(I6,4(X,F12.8))', i, U(i,1:4)
 !  enddo

stable/utilities/truncate_wf.irp.f

@@ -55,16 +55,16 @@ subroutine routine_s2
  integer :: i,j,k
  double precision :: accu(N_states)
 
- print *,  'Weights of the SOP'
+ print *,  'Weights of the CFG'
  do i=1,N_det
-   print *,  i, real(weight_occ_pattern(det_to_occ_pattern(i),:)), real(sum(weight_occ_pattern(det_to_occ_pattern(i),:)))
+   print *,  i, real(weight_configuration(det_to_configuration(i),:)), real(sum(weight_configuration(det_to_configuration(i),:)))
  enddo
  print*, 'Min weight of the occupation pattern ?'
  read(5,*) wmin
 
  ndet_max = 0
  do i=1,N_det
-   if (maxval(weight_occ_pattern( det_to_occ_pattern(i),:)) < wmin) cycle
+   if (maxval(weight_configuration( det_to_configuration(i),:)) < wmin) cycle
    ndet_max = ndet_max+1
  enddo
 
@@ -73,7 +73,7 @@ subroutine routine_s2
  accu = 0.d0
  k=0
  do i = 1, N_det
-  if (maxval(weight_occ_pattern( det_to_occ_pattern(i),:)) < wmin) cycle
+  if (maxval(weight_configuration( det_to_configuration(i),:)) < wmin) cycle
   k = k+1
   do j = 1, N_int
    psi_det_tmp(j,1,k) = psi_det(j,1,i)