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mirror of https://github.com/QuantumPackage/qp2.git synced 2024-06-16 01:25:18 +02:00

added some providers and the first tutorial for plugins

This commit is contained in:
eginer 2024-03-22 14:56:39 +01:00
parent 7bc6b88854
commit 9d3743e530
8 changed files with 250 additions and 19 deletions

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@ -22,6 +22,8 @@ we will go through a series of examples that allow you to do the following thing
IV) print out the one- and two-electron rdms,
V) obtain the AOs and MOs on the DFT grid, together with the density,
How the tutorial will be done
-----------------------------
This tuto is as follows:
i) you READ THIS FILE UNTIL THE END in order to get the big picture and vocabulary,
ii) you go to the directory qp2/plugins/tuto_plugins/ and you will find detailed tuto there for each of the 5 examples.
@ -32,7 +34,7 @@ The first thing to do is to be in the QPSH mode: you execute the qp2/bin/qpsh sc
the environement variables and allows for the completion of command lines in bash (that is an AMAZING feature :)
Then, you need to known where you want to create your plugin, and what is the name of the plugin.
!!!! WARINING: The plugins are NECESSARILY located in qp2/plugins/ !!!!
!!!! WARNING: The plugins are NECESSARILY located in qp2/plugins/ !!!!
Ex: If you want to create a plugin named "my_fancy_plugin" in the directory plugins/plugins_test/,
this goes with the command
qp plugins create -n my_fancy_plugin -r plugins_test/

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@ -0,0 +1,24 @@
program my_program
implicit none
BEGIN_DOC
! This program is there essentially to show how one can use providers in programs
END_DOC
integer :: i,j
double precision :: accu
print*,'Trace on the AO basis '
print*,trace_ao_one_e_ints
print*,'Trace on the AO basis after projection on the MO basis'
print*,trace_ao_one_e_ints_from_mo
print*,'Trace of MO integrals '
print*,trace_mo_one_e_ints
print*,'ao_num = ',ao_num
print*,'mo_num = ',mo_num
if(ao_num .ne. mo_num)then
print*,'The AO basis and MO basis are different ...'
print*,'Trace on the AO basis should not be the same as Trace of MO integrals'
print*,'Only the second one must be equal to the trace on the MO integrals'
else
print*,'The AO basis and MO basis are the same !'
print*,'All traces should coincide '
endif
end

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@ -0,0 +1,32 @@
program my_program_to_print_stuffs
implicit none
BEGIN_DOC
! TODO : Put the documentation of the program here
END_DOC
integer :: i,j,k,l
double precision :: integral
double precision :: get_ao_two_e_integral, get_two_e_integral ! declaration of the functions
print*,'AO integrals, physicist notations : <i j|k l>'
do i = 1, ao_num
do j = 1, ao_num
do k = 1, ao_num
do l = 1, ao_num
integral = get_ao_two_e_integral(i, j, k, l, ao_integrals_map)
print*,i,j,k,l,integral
enddo
enddo
enddo
enddo
print*,'MO integrals, physicist notations : <i j|k l>'
do i = 1, mo_num
do j = 1, mo_num
do k = 1, mo_num
do l = 1, mo_num
integral = get_two_e_integral(i, j, k, l, mo_integrals_map)
print*,i,j,k,l,integral
enddo
enddo
enddo
enddo
end

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@ -0,0 +1,111 @@
! This file is an example of the kind of manipulations that you can do with providers
!
!!!!!!!!!!!!!!!!!!!!!!!!!! Main providers useful for the program !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!! type name
BEGIN_PROVIDER [ double precision, trace_mo_one_e_ints]
implicit none
BEGIN_DOC
! trace_mo_one_e_ints = Trace of the one-electron integrals on the MO basis
!
! = sum_i mo_one_e_integrals(i,i)
END_DOC
integer :: i
trace_mo_one_e_ints = 0.d0
do i = 1, mo_num
trace_mo_one_e_ints += mo_one_e_integrals(i,i)
enddo
END_PROVIDER
BEGIN_PROVIDER [ double precision, trace_ao_one_e_ints]
implicit none
BEGIN_DOC
! trace_ao_one_e_ints = Trace of the one-electron integrals on the AO basis taking into account the non orthogonality
!
! Be aware that the trace of an operator in a non orthonormal basis is Tr(A S^{-1}) = \sum_{m,n}(A_mn S^{-1}_mn)
!
! WARNING: it is equal to the trace on the MO basis if and only if the AO basis and MO basis
! have the same number of functions
END_DOC
integer :: i,j
double precision, allocatable :: inv_overlap_times_integrals(:,:) ! = h S^{-1}
allocate(inv_overlap_times_integrals(ao_num,ao_num))
! routine that computes the product of two matrices, you can check it with
! irpman get_AB_prod
call get_AB_prod(ao_one_e_integrals,ao_num,ao_num,s_inv,ao_num,inv_overlap_times_integrals)
! Tr(inv_overlap_times_integrals) = Tr(h S^{-1})
trace_ao_one_e_ints = 0.d0
do i = 1, ao_num
trace_ao_one_e_ints += inv_overlap_times_integrals(i,i)
enddo
!
! testing the formula Tr(A S^{-1}) = \sum_{m,n}(A_mn S^{-1}_mn)
double precision :: test
test = 0.d0
do i = 1, ao_num
do j = 1, ao_num
test += ao_one_e_integrals(j,i) * s_inv(i,j)
enddo
enddo
if(dabs(accu - trace_ao_one_e_ints).gt.1.d-12)then
print*,'Warning ! '
print*,'Something is wrong because Tr(AB) \ne sum_{mn}A_mn B_nm'
endif
END_PROVIDER
BEGIN_PROVIDER [ double precision, trace_ao_one_e_ints_from_mo]
implicit none
BEGIN_DOC
! trace_ao_one_e_ints_from_mo = Trace of the one-electron integrals on the AO basis after projection on the MO basis
!
! = Tr([SC h {SC}^+] S^{-1})
!
! = Be aware that the trace of an operator in a non orthonormal basis is = Tr(A S^{-1}) where S is the metric
! Must be equal to the trace_mo_one_e_ints
END_DOC
integer :: i
double precision, allocatable :: inv_overlap_times_integrals(:,:)
allocate(inv_overlap_times_integrals(ao_num,ao_num))
! Using the provider ao_one_e_integrals_from_mo = [SC h {SC}^+]
call get_AB_prod(ao_one_e_integrals_from_mo,ao_num,ao_num,s_inv,ao_num,inv_overlap_times_integrals)
! inv_overlap_times_integrals = [SC h {SC}^+] S^{-1}
trace_ao_one_e_ints_from_mo = 0.d0
! Computing the trace
do i = 1, ao_num
trace_ao_one_e_ints_from_mo += inv_overlap_times_integrals(i,i)
enddo
END_PROVIDER
!!!!!!!!!!!!!!!!!!!!!!!!!!! Additional providers to check some stuffs !!!!!!!!!!!!!!!!!!!!!!!!!
BEGIN_PROVIDER [ double precision, ao_one_e_int_no_ov_from_mo, (ao_num, ao_num) ]
BEGIN_DOC
! ao_one_e_int_no_ov_from_mo = C mo_one_e_integrals C^T
!
! WARNING : NON EQUAL TO ao_one_e_integrals due to the non orthogonality
END_DOC
call mo_to_ao_no_overlap(mo_one_e_integrals,mo_num,ao_one_e_int_no_ov_from_mo,ao_num)
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_one_e_int_no_ov_from_mo_ov_ov, (ao_num, ao_num)]
BEGIN_DOC
! ao_one_e_int_no_ov_from_mo_ov_ov = S ao_one_e_int_no_ov_from_mo S = SC mo_one_e_integrals (SC)^T
!
! EQUAL TO ao_one_e_integrals ONLY IF ao_num = mo_num
END_DOC
double precision, allocatable :: tmp(:,:)
allocate(tmp(ao_num, ao_num))
call get_AB_prod(ao_overlap,ao_num,ao_num,ao_one_e_int_no_ov_from_mo,ao_num,tmp)
call get_AB_prod(tmp,ao_num,ao_num,ao_overlap,ao_num,ao_one_e_int_no_ov_from_mo_ov_ov)
END_PROVIDER
BEGIN_PROVIDER [ double precision, c_t_s_c, (mo_num, mo_num)]
implicit none
BEGIN_DOC
! C^T S C = should be the identity
END_DOC
call get_AB_prod(mo_coef_transp,mo_num,ao_num,S_mo_coef,mo_num,c_t_s_c)
END_PROVIDER

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@ -1,14 +1,15 @@
======================================
Tutorial for plugin I: One-e integrals
======================================
=====================================================================
Tutorial for plugin I: One-e integrals (duration: 20 minutes at most)
=====================================================================
!!! Requirements:
a) you know how to create an EZFIO file and run calculations with QP
Requirements
------------
a) You know how to create an EZFIO file and run calculations with QP
(check the tuto: `<https://quantumpackage.github.io/qp2/post/hartree-fock/>`),
b) you have an EZFIO file in the sto-3g from the file H2.xyz in plugins/tuto_plugins,
and you have run an HF calculation giving an energy of -1.116759 a.u.,
c) you made an qp set_file YOUR_EZFIO_FILE_FOR_H2 in order to be,
d) you have READ the ../README.rst file to HAVE THE VOCABULARY.
b) You have an EZFIO file with MOs created (with the 'scf' executable for instance).
As we are going to print out some integrals, don't take a too large system/basis (Ex: H2, cc-pVDZ is ok :)
c) You made an qp set_file YOUR_EZFIO_FILE_FOR_H2 in order to work on that ezfio folder,
d) You have READ the ../README.rst file to HAVE THE VOCABULARY.
Our goals:
----------
@ -22,14 +23,14 @@ I) Starting: creating the plugin
We will go step-by-step through these plugins.
The name of the plugin will be "plugin_I", and its location is in "tuto_plugins".
Therefore to create the plugin, we do
Therefore to create the plugin, we do:
$ qp plugins create -n plugin_I -r tuto_plugins
Then to an "ls" in qp2/plugins/tuto_plugins/
and you will find a directory called "plugin_I".
qp plugins create -n plugin_I -r tuto_plugins
Then do an "ls" in qp2/plugins/tuto_plugins/ and you will find a directory called "plugin_I".
In that directory you will find:
i) a "NEED" file that will eventually contain all the other modules/plugins needed by our "plugin_I"
ii) a "README.rst" file that you can AND SHOULD modify in order to document what is doing the plugin.
i) a "NEED" file that will eventually contain all the other modules/plugins needed by our "plugin_I"
ii) a "README.rst" file that you can AND SHOULD modify in order to document what is doing the plugin.
iii) a "plugin_I.irp.f" file that is a program to be compiled and just printing "Hello world"
II) Specifying the dependencies
@ -78,8 +79,8 @@ The variables that we need are
ao_one_e_integrals
mo_one_e_integrals
You can check them with
irpman ao_one_e_integral
irpman mo_one_e_integral
irpman ao_one_e_integrals
irpman mo_one_e_integrals
in order to get some information on where they are created, and many more information.
We will modify the executable such that it prints out the integrals.
@ -87,7 +88,7 @@ We will modify the executable such that it prints out the integrals.
IV) Printing out the one-electron integrals
--------------------------------------------
We will create a program that will print out the one-electron integrals on the AO and MO basis.
You can then copy the file "print_one_e_h.irp.f" in your plugin.
You can then copy the file "print_one_e_h.irp.f" located in "plugins/tuto_plugins/tuto_I" in your plugin.
In the file you will see that we simply browse the two arrays "ao_one_e_integrals" and "mo_one_e_integrals", which are global variables (providers) and we browse them until either "ao_num" or "mo_num" which are also providers representing the number of AOs or MOs.
You can check these variables with irpman !
If you recompile using "ninja" as before, and another executable has been created "print_one_e_h".
@ -95,3 +96,31 @@ Then, you can run the program on the ezfio file by doing
qp run print_one_e_h
and will print out the data you need :)
By the way, as the file "plugin_I.irp.f" contains nothing but a "Hello world" print, you can simply remove it if you want.
V) Printing out the two-electron integrals
------------------------------------------
We will now create a file that prints out the two-electron integrals in the AO and MO basis.
These can be accessed with the following subroutines :
+) get_ao_two_e_integral for the AO basis
+) get_two_e_integral for the MO basis
check them with irpman !
To print the two-electron integrals, you can copy the file "print_two_e_h.irp.f" in your plugin and recompile.
Then just run the program
qp run print_two_e_h
and it will print all the things you want :)
VI) Creating new providers and a program to print them
------------------------------------------------------
We will now create new providers that manipulates the objects that we just printed.
As an example, we will compute the trace of the one electron integrals in the AO and MO basis.
In the file "traces_one_e.irp.f" you will find the several new providers among which
a) trace_mo_one_e_ints : simply the sum of the diagonal matrix element of the one-electron integrals
b) trace_ao_one_e_ints : the corresponding trace on the AO basis : Sum(m,n) S^{-1}_{mn} h_{mn}
c) trace_ao_one_e_ints_from_mo : the trace on the AO basis with the integrals obtained first from the MO basis
As explained in these files, "trace_mo_one_e_ints" is equal to "trace_ao_one_e_ints" only if the number of AO basis functions is equal to the number of MO basis functions, which means if you work with cartesian functions.
(You can check with "qp create_ezfio -h" for the option to create an EZFIO with cartesian basis functions)
In the file "print_traces_on_e.irp.f" you will find an example of executable that prints out the various providers.
Copy these two files in your plugin and recompile to execute it.
Execute the program print_traces_on_e and check for the results !

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@ -45,3 +45,13 @@ BEGIN_PROVIDER [ double precision, ao_one_e_integrals_imag,(ao_num,ao_num)]
END_PROVIDER
BEGIN_PROVIDER [ double precision, ao_one_e_integrals_from_mo, (ao_num, ao_num)]
implicit none
BEGIN_DOC
! Integrals of the one e hamiltonian obtained from the integrals on the MO basis
!
! WARNING : this is equal to ao_one_e_integrals only if the AO and MO basis have the same number of functions
END_DOC
call mo_to_ao(mo_one_e_integrals,mo_num,ao_one_e_integrals_from_mo,ao_num)
END_PROVIDER

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@ -166,6 +166,10 @@
if(frozen_orb_scf)then
integer :: iorb,jorb
! active|core|active
!active | | 0 |
!core | 0 | | 0
!active | | 0 |
do i = 1, n_core_orb
iorb = list_core(i)
do j = 1, n_act_orb

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@ -2041,3 +2041,22 @@ subroutine get_A_squared(A,n,A2)
double precision, intent(out):: A2(n,n)
call dgemm('N','N',n,n,n,1.d0,A,size(A,1),A,size(A,1),0.d0,A2,size(A2,1))
end
subroutine get_AB_prod(A,n,m,B,l,AB)
implicit none
BEGIN_DOC
! AB = A B where A is n x m, B is m x l. Use the dgemm routine
END_DOC
double precision, intent(in) :: A(n,m),B(m,l)
integer, intent(in) :: n,m,l
double precision, intent(out):: AB(n,l)
if(size(A,2).ne.m.or.size(B,1).ne.m)then
print*,'error in get_AB_prod ! '
print*,'matrices do not have the good dimension '
print*,'size(A,2) = ',size(A,2)
print*,'size(B,1) = ',size(B,1)
print*,'m = ',m
stop
endif
call dgemm('N','N',n,l,m,1.d0,A,size(A,1),B,size(B,1),0.d0,AB,size(AB,1))
end