Merge branch 'dev-stable-tc-scf' of https://github.com/QuantumPackage/qp2 into dev-stable-tc-scf

.travis.yml

@@ -1,52 +0,0 @@
-#sudo: true
-#before_script:
-#  - sudo apt-get update -q
-#  - sudo apt-get remove curl
-#  - sudo apt-get remove zlib1g-dev
-#  - sudo apt-get install autoconf
-#  - sudo rm /usr/local/bin/bats
-
-os: linux
-
-dist: bionic
-
-sudo: false
-
-compiler: gfortran
-
-addons:
-  apt:
-    packages:
-    - gfortran
-    - gcc
-    - libatlas-base-dev
-#    - liblapack-dev
-#    - libblas-dev
-    - wget
-
-env:
-  - OPAMROOT=$HOME/.opam
-
-cache:
-  directories:
-  - $HOME/.opam/
-  - $HOME/cache
-
-language: python
-python:
-    - "3.7"
-
-stages:
-  - configuration
-  - compilation
-  - testing
-
-jobs:
-  include:
-    - stage: configuration
-      script: travis/configuration.sh
-    - stage: compilation
-      script: travis/compilation.sh
-    - stage: testing
-      script: travis/testing.sh
-

RELEASE_NOTES.org

@@ -9,15 +9,23 @@
   - Configure adapted for ARM
   - Added many types of integrals
   - Accelerated four-index transformation
-
-*** TODO: take from dev
-  - [ ] Added GTOs with complex exponent
-  - Updated version of f77-zmq
   - Added transcorrelated SCF
   - Added transcorrelated CIPSI
+  - Added CCSD and CCSD(T)
+  - Added MO localization
+  - Changed coupling parameters for ROHF
+  - General Davidson algorithm
+  - Accelerated restore_symmetry
+  - Point charges in the Hamiltonian
+  - Removed cryptokit dependency in OCaml
+  - Using now standard convention in RDM
+  - Added molecular properties
+  - [ ] Added GTOs with complex exponent
+
+*** TODO: take from dev
+  - Updated version of f77-zmq
   - Started to introduce shells in AOs
   - Added ECMD UEG functional
-  - General Davidson algorithm
 
 * Version 2.2
 

external/qp2-dependencies

@@ -1 +1 @@
-Subproject commit 6e23ebac001acae91d1c762ca934e09a9b7d614a
+Subproject commit ce14f57b50511825a9fedb096749200779d3f4d4

scripts/Hn.py

@@ -5,7 +5,7 @@ arg = sys.argv
 #f = open('data_dft','r')
 n = int(sys.argv[1])
 r = float(sys.argv[2])
-f = open('H'+str(n)+'_'+str(r),'w')
+f = open('H'+str(n)+'_'+str(r)+'.xyz','w')
 string=str(n)+"\n"
 f.write(string)
 string="\n"

scripts/ezfio_interface/ezfio_generate_provider.py

@@ -52,7 +52,7 @@ BEGIN_PROVIDER [ %(type)s, %(name)s %(size)s ]
     %(test_null_size)s
     call ezfio_has_%(ezfio_dir)s_%(ezfio_name)s(has)
     if (has) then
-      write(6,'(A)') '.. >>>>> [ IO READ: %(name)s ] <<<<< ..'
+!      write(6,'(A)') '.. >>>>> [ IO READ: %(name)s ] <<<<< ..'
       call ezfio_get_%(ezfio_dir)s_%(ezfio_name)s(%(name)s)
     else
       print *, '%(ezfio_dir)s/%(ezfio_name)s not found in EZFIO file'
@@ -117,7 +117,7 @@ END_PROVIDER
         output = self.output
         name = self.name
         l_write = ["",
-                   "  call write_time(%(output)s)",
+                   "!  call write_time(%(output)s)",
                    ""]
 
         self.write = "\n".join(l_write) % locals()
@@ -129,7 +129,7 @@ END_PROVIDER
                 write = self.write_correspondance[self.type]
 
                 l_write = ["",
-                          "  call write_time(%(output)s)",
+                          "!  call write_time(%(output)s)",
                           "  call %(write)s(%(output)s, %(name)s, &",
                           "     '%(name)s')",
                           ""]

scripts/get_fci_tc_conv.sh

@@ -0,0 +1,2 @@
+file=$1
+grep "Ndet,E,E+PT2,E+RPT2,|PT2|=" $file | cut -d "=" -f 2 > ${file}.conv_fci_tc

scripts/qp_extract_cipsi_data.py

@@ -0,0 +1,54 @@
+#!/usr/bin/env python3
+
+import re
+import sys
+
+# Read output file
+with open(sys.argv[1], 'r') as file:
+  output = file.read()
+
+
+def extract_data(output):
+    lines = output.split("\n")
+    data = []
+
+    n_det = None
+    e = None
+    pt2 = None
+    err_pt2 = None
+    rpt2 = None
+    err_rpt2 = None
+    e_ex = None
+
+
+    reading = False
+    for iline, line in enumerate(lines):
+        if not reading and line.startswith(" N_det "):
+            n_det = int(re.search(r"N_det\s+=\s+(\d+)", line).group(1))
+            reading = True
+
+        if reading:
+            if line.startswith(" E "):
+                e = float(re.search(r"E\s+=\s+(-?\d+\.\d+)", line).group(1))
+            elif line.startswith(" PT2 "):
+                pt2 = float(re.search(r"PT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1))
+                err_pt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1))
+            elif line.startswith(" rPT2 "):
+                rpt2 = float(re.search(r"rPT2\s+=\s+(-?\d+\.\d+E?.\d*)", line).group(1))
+                err_rpt2 = float(re.search(r"\+/-\s+(-?\d+\.\d+E?.\d*)", line).group(1))
+            elif "minimum PT2 Extrapolated energy" in line:
+                e_ex_line = lines[iline+2]
+                e_ex = float(e_ex_line.split()[1])
+                reading = False
+
+                data.append((n_det, e, pt2, err_pt2, rpt2, err_rpt2, e_ex))
+                n_det = e = pt2 = err_pt2 = rpt2 = err_rpt2 = e_ex = None
+
+    return data
+
+data = extract_data(output)
+
+for item in data:
+    print(" ".join(str(x) for x in item))
+
+

src/bi_ort_ints/three_body_ijmk.irp.f

@@ -27,7 +27,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_direct_bi_ort, (mo_num, mo_num,
  !$OMP DEFAULT (NONE)             &
  !$OMP PRIVATE (i,j,k,m,integral) & 
  !$OMP SHARED (mo_num,three_e_4_idx_direct_bi_ort)
- !$OMP DO SCHEDULE (dynamic)
+ !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
   do i = 1, mo_num
     do k = 1, mo_num
       do j = 1, mo_num
@@ -74,7 +74,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_1_bi_ort, (mo_num, mo_num
  !$OMP DEFAULT (NONE)             &
  !$OMP PRIVATE (i,j,k,m,integral) & 
  !$OMP SHARED (mo_num,three_e_4_idx_cycle_1_bi_ort)
- !$OMP DO SCHEDULE (dynamic)
+ !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
   do i = 1, mo_num
     do k = 1, mo_num
       do j = 1, mo_num
@@ -121,7 +121,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_cycle_2_bi_ort, (mo_num, mo_num
  !$OMP DEFAULT (NONE)             &
  !$OMP PRIVATE (i,j,k,m,integral) & 
  !$OMP SHARED (mo_num,three_e_4_idx_cycle_2_bi_ort)
- !$OMP DO SCHEDULE (dynamic)
+ !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
   do i = 1, mo_num
     do k = 1, mo_num
       do j = 1, mo_num
@@ -168,7 +168,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch23_bi_ort, (mo_num, mo_num,
  !$OMP DEFAULT (NONE)             &
  !$OMP PRIVATE (i,j,k,m,integral) & 
  !$OMP SHARED (mo_num,three_e_4_idx_exch23_bi_ort)
- !$OMP DO SCHEDULE (dynamic)
+ !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
   do i = 1, mo_num
     do k = 1, mo_num
       do j = 1, mo_num
@@ -214,7 +214,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch13_bi_ort, (mo_num, mo_num,
  !$OMP DEFAULT (NONE)             &
  !$OMP PRIVATE (i,j,k,m,integral) & 
  !$OMP SHARED (mo_num,three_e_4_idx_exch13_bi_ort)
- !$OMP DO SCHEDULE (dynamic)
+ !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
   do i = 1, mo_num
     do k = 1, mo_num
       do j = 1, mo_num
@@ -261,7 +261,7 @@ BEGIN_PROVIDER [ double precision, three_e_4_idx_exch12_bi_ort, (mo_num, mo_num,
  !$OMP DEFAULT (NONE)             &
  !$OMP PRIVATE (i,j,k,m,integral) & 
  !$OMP SHARED (mo_num,three_e_4_idx_exch12_bi_ort)
- !$OMP DO SCHEDULE (dynamic)
+ !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
   do i = 1, mo_num
     do k = 1, mo_num
       do j = 1, mo_num

src/bi_ort_ints/three_body_ijmkl.irp.f

@@ -26,7 +26,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_direct_bi_ort, (mo_num, mo_num,
  !$OMP DEFAULT (NONE)               &
  !$OMP PRIVATE (i,j,k,m,l,integral) & 
  !$OMP SHARED (mo_num,three_e_5_idx_direct_bi_ort)
- !$OMP DO SCHEDULE (dynamic)
+ !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
   do i = 1, mo_num
     do k = 1, mo_num
       do j = 1, mo_num
@@ -75,7 +75,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_1_bi_ort, (mo_num, mo_num
  !$OMP DEFAULT (NONE)               &
  !$OMP PRIVATE (i,j,k,m,l,integral) & 
  !$OMP SHARED (mo_num,three_e_5_idx_cycle_1_bi_ort)
- !$OMP DO SCHEDULE (dynamic)
+ !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
   do i = 1, mo_num
     do k = 1, mo_num
       do j = 1, mo_num
@@ -124,7 +124,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_cycle_2_bi_ort, (mo_num, mo_num
  !$OMP DEFAULT (NONE)               &
  !$OMP PRIVATE (i,j,k,m,l,integral) & 
  !$OMP SHARED (mo_num,three_e_5_idx_cycle_2_bi_ort)
- !$OMP DO SCHEDULE (dynamic)
+ !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
   do i = 1, mo_num
     do k = 1, mo_num
       do j = 1, mo_num
@@ -173,7 +173,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch23_bi_ort, (mo_num, mo_num,
  !$OMP DEFAULT (NONE)               &
  !$OMP PRIVATE (i,j,k,m,l,integral) & 
  !$OMP SHARED (mo_num,three_e_5_idx_exch23_bi_ort)
- !$OMP DO SCHEDULE (dynamic)
+ !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
   do i = 1, mo_num
     do k = 1, mo_num
       do j = 1, mo_num
@@ -222,7 +222,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch13_bi_ort, (mo_num, mo_num,
  !$OMP DEFAULT (NONE)               &
  !$OMP PRIVATE (i,j,k,m,l,integral) & 
  !$OMP SHARED (mo_num,three_e_5_idx_exch13_bi_ort)
- !$OMP DO SCHEDULE (dynamic)
+ !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
   do i = 1, mo_num
     do k = 1, mo_num
       do j = 1, mo_num
@@ -271,7 +271,7 @@ BEGIN_PROVIDER [ double precision, three_e_5_idx_exch12_bi_ort, (mo_num, mo_num,
  !$OMP DEFAULT (NONE)               &
  !$OMP PRIVATE (i,j,k,m,l,integral) & 
  !$OMP SHARED (mo_num,three_e_5_idx_exch12_bi_ort)
- !$OMP DO SCHEDULE (dynamic)
+ !$OMP DO SCHEDULE (dynamic) COLLAPSE(2)
   do i = 1, mo_num
     do k = 1, mo_num
       do j = 1, mo_num

src/davidson/input.irp.f

@@ -30,10 +30,5 @@ BEGIN_PROVIDER [ integer, n_states_diag  ]
     endif
   IRP_ENDIF
 
-  call write_time(6)
-  if (mpi_master) then
-    write(6, *) 'Read  n_states_diag'
-  endif
-
 END_PROVIDER
 

src/mo_basis/mo_class.irp.f

@@ -1,8 +1,3 @@
-! DO NOT MODIFY BY HAND
-! Created by $QP_ROOT/scripts/ezfio_interface/ei_handler.py
-! from file /home/eginer/programs/qp2/src/mo_basis/EZFIO.cfg
-
-
 BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ]
   implicit none
   BEGIN_DOC
@@ -35,6 +30,4 @@ BEGIN_PROVIDER [ character*(32), mo_class , (mo_num) ]
     endif
   IRP_ENDIF
 
-  call write_time(6)
-
 END_PROVIDER

src/non_h_ints_mu/grad_squared.irp.f

@@ -370,16 +370,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
 
   if(read_tc_integ) then
 
-    open(unit=11, form="unformatted", file='tc_grad_square_ao', action="read")
+    open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao', action="read")
-      do i = 1, ao_num
+    read(11) tc_grad_square_ao
-        do j = 1, ao_num
-          do k = 1, ao_num
-            do l = 1, ao_num
-              read(11) tc_grad_square_ao(l,k,j,i)
-            enddo
-          enddo
-        enddo
-      enddo
     close(11)
 
   else
@@ -444,18 +436,12 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao, (ao_num, ao_num, ao_num, ao
    !!$OMP END PARALLEL
   endif
 
-  if(write_tc_integ) then
+  if(write_tc_integ.and.mpi_master) then
-    open(unit=11, form="unformatted", file='tc_grad_square_ao', action="write")
+    open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao', action="write")
-      do i = 1, ao_num
+    call ezfio_set_work_empty(.False.)
-        do j = 1, ao_num
+    write(11) tc_grad_square_ao
-          do k = 1, ao_num
-            do l = 1, ao_num
-              write(11) tc_grad_square_ao(l,k,j,i)
-            enddo
-          enddo
-        enddo
-      enddo
     close(11)
+    call ezfio_set_tc_keywords_io_tc_integ('Read')
   endif
 
   call wall_time(time1)

src/non_h_ints_mu/grad_squared_manu.irp.f

@@ -18,16 +18,8 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
 
   if(read_tc_integ) then
 
-    open(unit=11, form="unformatted", file='tc_grad_square_ao_test', action="read")
+    open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao_test', action="read")
-      do i = 1, ao_num
+    read(11) tc_grad_square_ao_test
-        do j = 1, ao_num
-          do k = 1, ao_num
-            do l = 1, ao_num
-              read(11) tc_grad_square_ao_test(l,k,j,i)
-            enddo
-          enddo
-        enddo
-      enddo
     close(11)
 
   else
@@ -144,18 +136,12 @@ BEGIN_PROVIDER [double precision, tc_grad_square_ao_test, (ao_num, ao_num, ao_nu
 
   endif
 
-  if(write_tc_integ) then
+  if(write_tc_integ.and.mpi_master) then
-    open(unit=11, form="unformatted", file='tc_grad_square_ao_test', action="write")
+    open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_square_ao_test', action="write")
-      do i = 1, ao_num
+    call ezfio_set_work_empty(.False.)
-        do j = 1, ao_num
+    write(11) tc_grad_square_ao_test
-          do k = 1, ao_num
-            do l = 1, ao_num
-              write(11) tc_grad_square_ao_test(l,k,j,i)
-            enddo
-          enddo
-        enddo
-      enddo
     close(11)
+    call ezfio_set_tc_keywords_io_tc_integ('Read')
   endif
 
   call wall_time(time1)

src/non_h_ints_mu/new_grad_tc.irp.f

@@ -36,16 +36,8 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_
 
   if(read_tc_integ) then
 
-    open(unit=11, form="unformatted", file='int2_grad1_u12_ao', action="read")
+    open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="read")
-      do m = 1, 3
+    read(11) int2_grad1_u12_ao
-        do ipoint = 1, n_points_final_grid
-          do j = 1, ao_num
-            do i = 1, ao_num
-              read(11) int2_grad1_u12_ao(i,j,ipoint,m) 
-            enddo
-          enddo
-        enddo
-      enddo
     close(11)
 
   else
@@ -89,18 +81,12 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao, (ao_num, ao_num, n_points_
 
   endif
 
-  if(write_tc_integ) then
+  if(write_tc_integ.and.mpi_master) then
-    open(unit=11, form="unformatted", file='int2_grad1_u12_ao', action="write")
+    open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao', action="write")
-      do m = 1, 3
+    call ezfio_set_work_empty(.False.)
-        do ipoint = 1, n_points_final_grid
+    write(11) int2_grad1_u12_ao
-          do j = 1, ao_num
-            do i = 1, ao_num
-              write(11) int2_grad1_u12_ao(i,j,ipoint,m) 
-            enddo
-          enddo
-        enddo
-      enddo
     close(11)
+    call ezfio_set_tc_keywords_io_tc_integ('Read')
   endif
 
   call wall_time(time1)

src/non_h_ints_mu/new_grad_tc_manu.irp.f

@@ -35,18 +35,11 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po
 
   if(read_tc_integ) then
 
-    open(unit=11, form="unformatted", file='int2_grad1_u12_ao_test', action="read")
+    open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao_test', action="read")
-      do m = 1, 3
+    read(11) int2_grad1_u12_ao_test
-        do ipoint = 1, n_points_final_grid
-          do j = 1, ao_num
-            do i = 1, ao_num
-              read(11) int2_grad1_u12_ao_test(i,j,ipoint,m)
-            enddo
-          enddo
-        enddo
-      enddo
     close(11)
 
+
   else
 
     if(j1b_type .eq. 3) then
@@ -87,18 +80,12 @@ BEGIN_PROVIDER [ double precision, int2_grad1_u12_ao_test, (ao_num, ao_num, n_po
 
   endif
 
-  if(write_tc_integ) then
+  if(write_tc_integ.and.mpi_master) then
-    open(unit=11, form="unformatted", file='int2_grad1_u12_ao_test', action="write")
+    open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/int2_grad1_u12_ao_test', action="write")
-      do m = 1, 3
+    call ezfio_set_work_empty(.False.)
-        do ipoint = 1, n_points_final_grid
+    write(11) int2_grad1_u12_ao_test
-          do j = 1, ao_num
-            do i = 1, ao_num
-              write(11) int2_grad1_u12_ao_test(i,j,ipoint,m)
-            enddo
-          enddo
-        enddo
-      enddo
     close(11)
+    call ezfio_set_tc_keywords_io_tc_integ('Read')
   endif
 
   call wall_time(time1)
@@ -132,16 +119,8 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
 
   if(read_tc_integ) then
 
-    open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao_test', action="read")
+    open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao_test', action="read")
-      do i = 1, ao_num
+    read(11) tc_grad_and_lapl_ao_test
-        do j = 1, ao_num
-          do k = 1, ao_num
-            do l = 1, ao_num
-              read(11) tc_grad_and_lapl_ao_test(l,k,j,i)
-            enddo
-          enddo
-        enddo
-      enddo
     close(11)
 
   else
@@ -204,18 +183,12 @@ BEGIN_PROVIDER [double precision, tc_grad_and_lapl_ao_test, (ao_num, ao_num, ao_
 
   endif
 
-  if(write_tc_integ) then
+  if(write_tc_integ.and.mpi_master) then
-    open(unit=11, form="unformatted", file='tc_grad_and_lapl_ao_test', action="write")
+    open(unit=11, form="unformatted", file=trim(ezfio_filename)//'/work/tc_grad_and_lapl_ao_test', action="write")
-      do i = 1, ao_num
+    call ezfio_set_work_empty(.False.)
-        do j = 1, ao_num
+    write(11) tc_grad_and_lapl_ao_test
-          do k = 1, ao_num
-            do l = 1, ao_num
-              write(11) tc_grad_and_lapl_ao_test(l,k,j,i)
-            enddo
-          enddo
-        enddo
-      enddo
     close(11)
+    call ezfio_set_tc_keywords_io_tc_integ('Read')
   endif
 
   call wall_time(time1)

src/tc_keywords/EZFIO.cfg

@@ -158,7 +158,7 @@ default: 0.
 type: character*(32)
 doc: Type of TCSCF algorithm used. Possible choices are [Simple | DIIS]
 interface: ezfio,provider,ocaml
-default: Simple 
+default: DIIS
 
 [im_thresh_tcscf]
 type: Threshold
@@ -190,17 +190,11 @@ doc: If |true|, use VAR-TC
 interface: ezfio,provider,ocaml
 default: False
 
-[read_tc_integ]
+[io_tc_integ]
-type: logical
+type: Disk_access
-doc: If |true|, read integrals: int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao
+doc: Read/Write integrals int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao from/to disk [ Write | Read | None ]
 interface: ezfio,provider,ocaml
-default: False
+default: None
-
-[write_tc_integ]
-type: logical
-doc: If |true|, write integrals: int2_grad1_u12_ao, tc_grad_square_ao and tc_grad_and_lapl_ao
-interface: ezfio,provider,ocaml
-default: False
 
 [debug_tc_pt2]
 type: integer

src/tools/save_natorb.irp.f

@@ -12,6 +12,7 @@ program save_natorb
 ! matrices of each state with the corresponding
 ! :option:`determinants state_average_weight`
   END_DOC
+  PROVIDE nucl_coord
   read_wf = .True.
   touch read_wf
   call save_natural_mos