Version 4.0.0

Add polynomial fitting scheme for erfc integral rys roots
Bug fixes of erfc integral rys roots

CMakeLists.txt

@@ -1,8 +1,8 @@
 cmake_minimum_required (VERSION 2.6)
 project (cint C)
-set(cint_VERSION_MAJOR "3")
-set(cint_VERSION_MINOR "1")
-set(cint_VERSION_PATCH "1")
+set(cint_VERSION_MAJOR "4")
+set(cint_VERSION_MINOR "0")
+set(cint_VERSION_PATCH "0")
 set(cint_VERSION_TWEAK "0")
 set(cint_VERSION "${cint_VERSION_MAJOR}.${cint_VERSION_MINOR}.${cint_VERSION_PATCH}")
 set(cint_SOVERSION "${cint_VERSION_MAJOR}")
@@ -71,6 +71,7 @@ if(WITH_RANGE_COULOMB)
 # defined in config.h
 # add_definitions(-DWITH_RANGE_COULOMB)
  message("Enabled WITH_RANGE_COULOMB")
+ set(cintSrc ${cintSrc} src/erfc_roots.c src/polyfits.c)
 endif(WITH_RANGE_COULOMB)
 
 if(WITH_COULOMB_ERF)
@@ -99,11 +100,16 @@ else()
  message("P orbitals convention (px, py, pz)")
 endif(PYPZPX)
 
-if(DEFINED MIN_EXPCUTOFF)
+if(MIN_EXPCUTOFF)
  message("Minimal cutoff in exponent for integral screening ${MIN_EXPCUTOFF}")
  add_definitions(-DMIN_EXPCUTOFF=${MIN_EXPCUTOFF})
 endif()
 
+if(KEEP_GOING)
+ message("Whether to trigger hard exit for numerical issues in Rys quadrature")
+ add_definitions(-DKEEP_GOING)
+endif()
+
 option(WITH_FORTRAN "Fortran interface" on)
 if(WITH_FORTRAN)
  add_definitions(-DWITH_FORTRAN)
@@ -143,12 +149,15 @@ if(QUADMATH_FOUND)
 endif()
 target_link_libraries(cint "-lm")
 
-install(TARGETS cint DESTINATION "${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}" COMPONENT "lib")
+
 set(CintHeaders
  ${PROJECT_SOURCE_DIR}/include/cint_funcs.h
  ${PROJECT_BINARY_DIR}/include/cint.h)
+
+install(TARGETS cint DESTINATION "${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_LIBDIR}" COMPONENT "lib")
 install(FILES ${CintHeaders} DESTINATION ${CMAKE_INSTALL_PREFIX}/${CMAKE_INSTALL_INCLUDEDIR} COMPONENT "dev")
 
+
 if(ENABLE_EXAMPLE)
  enable_language(Fortran)
  find_package(OpenMP)
@@ -202,7 +211,7 @@ set("CPACK_DEBIAN_DEV_PACKAGE_NAME" "${CPACK_DEBIAN_LIB_PACKAGE_NAME}-dev")
 set(CPACK_DEBIAN_LIB_PACKAGE_DEPENDS "libopenblas0-pthread")
 set(CPACK_DEBIAN_DEV_PACKAGE_DEPENDS "${CPACK_DEBIAN_LIB_PACKAGE_NAME},libopenblas-pthread-dev")
 if(HAVE_QUADMATH)
- set(CPACK_DEBIAN_LIB_PACKAGE_DEPENDS "${CPACK_DEBIAN_LIB_PACKAGE_DEPENDS},libquadmath0")
+ set(CPACK_DEBIAN_LIB_PACKAGE_DEPENDS "${CPACK_DEBIAN_LIB_PACKAGE_DEPENDS},libquadmath0")
 endif()
 
 set(CPACK_COMPONENTS_GROUPING "IGNORE")

ChangeLog

@@ -1,3 +1,9 @@
+Version 4.0.0 (2020-09-23):
+ * API Change. PTR_LIGHT_SPEED is replaced with PTR_EXPCUTOFF.
+ Integral screening parameter can be passed through env[PTR_EXPCUTOFF]
+ * Add short-range integrals for range-separation
+ * Handle linear dependency in Rys polynomial
+ * Avoid calling exit function (issue #41)
 Version 3.1.1 (2020-08-25):
  * Fix bug in (py, pz, px) order
 Version 3.1.0 (2020-08-25):

README

@@ -1,8 +1,8 @@
 libcint
 =======
 
-version 3.1.1
-2020-08-25
+version 4.0.0
+2020-09-23
 
 
 What is libcint
@@ -28,6 +28,7 @@ Features
  - Gaunt interaction
  - Breit interaction
  - 2-center, 3-center and 4-center integrals
+ - Long-range part and short-range part of range-separated Coulomb
 * Common lisp script to generate C code for new integrals.
 * Thread safe.
 * Uniform API for all kind of integrals.

include/cint.h.in

@@ -14,11 +14,14 @@
 #define FINT int
 #endif
 
+// This field is not required. Leave here as a placehold for backward compatibility
 #define PTR_EXPCUTOFF 0
 #define PTR_COMMON_ORIG 1
 #define PTR_RINV_ORIG 4
 #define PTR_RINV_ZETA 7
-// omega parameter in range-separated coulomb operator erf(omega*r12)/r12
+// omega parameter in range-separated coulomb operator
+// LR interaction: erf(omega*r12)/r12 if omega > 0
+// SR interaction: erfc(omega*r12)/r12 if omega < 0
 #define PTR_RANGE_OMEGA 8
 // Yukawa potential and slater-type geminal e^{-zeta r}
 #define PTR_F12_ZETA 9

src/cint_const.h

@@ -5,8 +5,6 @@
  */
 
 // global parameters in env
-
-// Overall cutoff for integral prescreening, value needs to be ~ln(threshold)
 #define PTR_EXPCUTOFF 0
 // R_C of (r-R_C) in dipole, GIAO operators
 #define PTR_COMMON_ORIG 1
@@ -22,6 +20,7 @@
 #define PTR_F12_ZETA 9
 // Gaussian type geminal e^{-zeta r^2}
 #define PTR_GTG_ZETA 10
+// Overall cutoff for integral prescreening, value needs to be ~ln(threshold)
 #define PTR_ENV_START 20
 
 // slots of atm

src/erfc_roots.c

@@ -0,0 +1,48 @@
+// This function is implemented based on libslater library
+// https://github.com/nubakery/libslater
+
+#include <stdlib.h>
+#include <stdio.h>
+#include <math.h>
+#include "rys_roots.h"
+#include "erfc_roots_xw.dat"
+
+void _CINT_clenshaw_d1(double *rr, const double *x, double u, FINT nroot);
+void _CINT_clenshaw_dc(double *rr, const double *x, double u, FINT nroot);
+void _CINT_matmul_14_14(double *imc, double *im, FINT nroot);
+
+void CINTerfc_rys_polyfits(FINT nroots, double x, double lower, double* u, double* w)
+{
+ const double* dx = DATA_X + (nroots-1)*nroots/2 * 1960;
+ const double* dw = DATA_W + (nroots-1)*nroots/2 * 1960;
+ double ll, t, tt;
+ FINT k, it;
+ FINT offset;
+ double im [14*nroots];
+ double imc[14*nroots];
+
+ t = x;
+ if (t > 19682.99) t = 19682.99;
+ if (t > 1.0) {
+ tt = log(t) * 0.9102392266268373 + 1.0; // log(3)+1 
+ } else {
+ tt = sqrt(t);
+ }
+
+ it = (FINT)tt;
+ tt = tt - it;
+ tt = 2.0 * tt - 1.0;
+ ll = 2.0 * lower - 1.0;
+
+ offset = nroots * 196 * it;
+ _CINT_clenshaw_dc(im, dx+offset, ll, nroots);
+ _CINT_matmul_14_14(imc, im, nroots);
+ _CINT_clenshaw_d1(u, imc, tt, nroots);
+ _CINT_clenshaw_dc(im, dw+offset, ll, nroots);
+ _CINT_matmul_14_14(imc, im, nroots);
+ _CINT_clenshaw_d1(w, imc, tt, nroots);
+
+ for (k = 0; k < nroots; k++) {
+ u[k] = u[k] / (1 - u[k]);
+ }
+}